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NaTe3

P-3c1

trigonal

NaTe3 crystallizes in the trigonal P-3c1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the second Na site, Na(2) is bonded to three equivalent Te(2) and three equivalent Te(3) atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Na site, Na(3) is bonded to three equivalent Te(1) and three equivalent Te(3) atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are three inequivalent Te sites. In the first Te site, Te(3) is bonded in a 2-coordinate geometry to one Na(2), one Na(3), and one Te(1) atom. In the second Te site, Te(1) is bonded in a distorted see-saw-like geometry to one Na(1), one Na(3), one Te(1), and one Te(3) atom. In the third Te site, Te(2) is bonded in a distorted linear geometry to one Na(1) and one Na(2) atom.

NaTe3 crystallizes in the trigonal P-3c1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. All Na(1)-Te(1) bond lengths are 3.25 Å. All Na(1)-Te(2) bond lengths are 3.18 Å. In the second Na site, Na(2) is bonded to three equivalent Te(2) and three equivalent Te(3) atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. All Na(2)-Te(2) bond lengths are 3.21 Å. All Na(2)-Te(3) bond lengths are 3.24 Å. In the third Na site, Na(3) is bonded to three equivalent Te(1) and three equivalent Te(3) atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. All Na(3)-Te(1) bond lengths are 3.23 Å. All Na(3)-Te(3) bond lengths are 3.20 Å. There are three inequivalent Te sites. In the first Te site, Te(3) is bonded in a 2-coordinate geometry to one Na(2), one Na(3), and one Te(1) atom. The Te(3)-Te(1) bond length is 2.86 Å. In the second Te site, Te(1) is bonded in a distorted see-saw-like geometry to one Na(1), one Na(3), one Te(1), and one Te(3) atom. The Te(1)-Te(1) bond length is 2.81 Å. In the third Te site, Te(2) is bonded in a distorted linear geometry to one Na(1) and one Na(2) atom.

[CIF] data_NaTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.090 _cell_length_b 9.090 _cell_length_c 22.124 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTe3 _chemical_formula_sum 'Na12 Te36' _cell_volume 1583.040 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.000 0.124 1.0 Na Na1 1 0.000 0.000 0.376 1.0 Na Na2 1 0.000 0.000 0.876 1.0 Na Na3 1 0.000 0.000 0.624 1.0 Na Na4 1 0.333 0.667 0.959 1.0 Na Na5 1 0.667 0.333 0.541 1.0 Na Na6 1 0.667 0.333 0.041 1.0 Na Na7 1 0.333 0.667 0.459 1.0 Na Na8 1 0.333 0.667 0.208 1.0 Na Na9 1 0.667 0.333 0.292 1.0 Na Na10 1 0.667 0.333 0.792 1.0 Na Na11 1 0.333 0.667 0.708 1.0 Te Te12 1 0.794 0.663 0.207 1.0 Te Te13 1 0.337 0.131 0.207 1.0 Te Te14 1 0.869 0.206 0.207 1.0 Te Te15 1 0.131 0.337 0.293 1.0 Te Te16 1 0.206 0.869 0.293 1.0 Te Te17 1 0.663 0.794 0.293 1.0 Te Te18 1 0.206 0.337 0.793 1.0 Te Te19 1 0.663 0.869 0.793 1.0 Te Te20 1 0.131 0.794 0.793 1.0 Te Te21 1 0.869 0.663 0.707 1.0 Te Te22 1 0.794 0.131 0.707 1.0 Te Te23 1 0.337 0.206 0.707 1.0 Te Te24 1 0.671 0.841 0.541 1.0 Te Te25 1 0.159 0.830 0.541 1.0 Te Te26 1 0.170 0.329 0.541 1.0 Te Te27 1 0.830 0.159 0.959 1.0 Te Te28 1 0.329 0.170 0.959 1.0 Te Te29 1 0.841 0.671 0.959 1.0 Te Te30 1 0.329 0.159 0.459 1.0 Te Te31 1 0.841 0.170 0.459 1.0 Te Te32 1 0.830 0.671 0.459 1.0 Te Te33 1 0.170 0.841 0.041 1.0 Te Te34 1 0.671 0.830 0.041 1.0 Te Te35 1 0.159 0.329 0.041 1.0 Te Te36 1 0.009 0.529 0.621 1.0 Te Te37 1 0.471 0.480 0.621 1.0 Te Te38 1 0.520 0.991 0.621 1.0 Te Te39 1 0.480 0.471 0.879 1.0 Te Te40 1 0.991 0.520 0.879 1.0 Te Te41 1 0.529 0.009 0.879 1.0 Te Te42 1 0.991 0.471 0.379 1.0 Te Te43 1 0.529 0.520 0.379 1.0 Te Te44 1 0.480 0.009 0.379 1.0 Te Te45 1 0.520 0.529 0.121 1.0 Te Te46 1 0.009 0.480 0.121 1.0 Te Te47 1 0.471 0.991 0.121 1.0 [/CIF]

LiFeP2O7

C2/c

monoclinic

LiFeP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 square pyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-55°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom.

LiFeP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 square pyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. The Li(1)-O(2) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(5) bond length is 2.36 Å. The Li(1)-O(6) bond length is 2.36 Å. The Li(1)-O(7) bond length is 2.13 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The Fe(1)-O(1) bond length is 1.98 Å. The Fe(1)-O(2) bond length is 2.07 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 2.11 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-O(7) bond length is 2.04 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.60 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-55°. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.63 Å. The P(2)-O(5) bond length is 1.54 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom.

[CIF] data_LiFeP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.313 _cell_length_b 6.313 _cell_length_c 13.418 _cell_angle_alpha 74.162 _cell_angle_beta 74.162 _cell_angle_gamma 80.326 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeP2O7 _chemical_formula_sum 'Li4 Fe4 P8 O28' _cell_volume 492.371 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.767 0.019 0.629 1.0 Li Li1 1 0.019 0.767 0.129 1.0 Li Li2 1 0.233 0.981 0.371 1.0 Li Li3 1 0.981 0.233 0.871 1.0 Fe Fe4 1 0.597 0.124 0.142 1.0 Fe Fe5 1 0.876 0.403 0.358 1.0 Fe Fe6 1 0.403 0.876 0.858 1.0 Fe Fe7 1 0.124 0.597 0.642 1.0 P P8 1 0.246 0.095 0.636 1.0 P P9 1 0.333 0.420 0.426 1.0 P P10 1 0.580 0.667 0.074 1.0 P P11 1 0.095 0.246 0.136 1.0 P P12 1 0.667 0.580 0.574 1.0 P P13 1 0.905 0.754 0.864 1.0 P P14 1 0.754 0.905 0.364 1.0 P P15 1 0.420 0.333 0.926 1.0 O O16 1 0.533 0.440 0.145 1.0 O O17 1 0.984 0.426 0.196 1.0 O O18 1 0.190 0.331 0.374 1.0 O O19 1 0.612 0.788 0.479 1.0 O O20 1 0.215 0.614 0.477 1.0 O O21 1 0.614 0.215 0.977 1.0 O O22 1 0.728 0.914 0.815 1.0 O O23 1 0.386 0.785 0.023 1.0 O O24 1 0.467 0.560 0.855 1.0 O O25 1 0.016 0.574 0.804 1.0 O O26 1 0.112 0.933 0.617 1.0 O O27 1 0.669 0.810 0.126 1.0 O O28 1 0.212 0.388 0.021 1.0 O O29 1 0.331 0.190 0.874 1.0 O O30 1 0.560 0.467 0.355 1.0 O O31 1 0.388 0.212 0.521 1.0 O O32 1 0.788 0.612 0.979 1.0 O O33 1 0.440 0.533 0.645 1.0 O O34 1 0.574 0.016 0.304 1.0 O O35 1 0.933 0.112 0.117 1.0 O O36 1 0.810 0.669 0.626 1.0 O O37 1 0.272 0.086 0.185 1.0 O O38 1 0.888 0.067 0.383 1.0 O O39 1 0.426 0.984 0.696 1.0 O O40 1 0.067 0.888 0.883 1.0 O O41 1 0.785 0.386 0.523 1.0 O O42 1 0.914 0.728 0.315 1.0 O O43 1 0.086 0.272 0.685 1.0 [/CIF]

FeTiO4

P2_1

monoclinic

FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom.

FeTiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. The Ti(1)-O(1) bond length is 2.04 Å. The Ti(1)-O(2) bond length is 1.94 Å. There is one shorter (1.94 Å) and one longer (1.98 Å) Ti(1)-O(3) bond length. There is one shorter (1.94 Å) and one longer (1.98 Å) Ti(1)-O(4) bond length. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 1.97 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe(1)-O(1) bond length. Both Fe(1)-O(2) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom.

[CIF] data_TiFeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.817 _cell_length_b 3.817 _cell_length_c 5.520 _cell_angle_alpha 110.192 _cell_angle_beta 110.170 _cell_angle_gamma 90.120 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFeO4 _chemical_formula_sum 'Ti1 Fe1 O4' _cell_volume 70.155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.000 1.000 1.0 O O1 1 0.457 0.957 0.913 1.0 O O2 1 0.043 0.543 0.087 1.0 O O3 1 0.795 0.795 0.591 1.0 O O4 1 0.204 0.205 0.409 1.0 Ti Ti5 1 0.250 0.750 0.500 1.0 [/CIF]

Tc2FeGe

Fm-3m

cubic

Tc2FeGe is Heusler structured and crystallizes in the cubic Fm-3m space group. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Ge(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Tc(1) atoms. Ge(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Tc(1) atoms.

Tc2FeGe is Heusler structured and crystallizes in the cubic Fm-3m space group. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Ge(1) atoms. All Tc(1)-Fe(1) bond lengths are 2.59 Å. All Tc(1)-Ge(1) bond lengths are 2.59 Å. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Tc(1) atoms. Ge(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Tc(1) atoms.

[CIF] data_FeTc2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.234 _cell_length_b 4.234 _cell_length_c 4.234 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTc2Ge _chemical_formula_sum 'Fe1 Tc2 Ge1' _cell_volume 53.676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.500 0.500 0.500 1.0 Tc Tc1 1 0.250 0.250 0.250 1.0 Tc Tc2 1 0.750 0.750 0.750 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 [/CIF]

PdScO3

Pm-3m

cubic

PdScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-05-3 atom inside a ScO3 framework. In the ScO3 framework, Sc(1) is bonded to six equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Sc(1) atoms.

PdScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-05-3 atom inside a ScO3 framework. In the ScO3 framework, Sc(1) is bonded to six equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra are not tilted. All Sc(1)-O(1) bond lengths are 2.04 Å. O(1) is bonded in a linear geometry to two equivalent Sc(1) atoms.

[CIF] data_ScPdO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.079 _cell_length_b 4.079 _cell_length_c 4.079 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPdO3 _chemical_formula_sum 'Sc1 Pd1 O3' _cell_volume 67.855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.000 0.000 1.0 Pd Pd1 1 0.500 0.500 0.500 1.0 O O2 1 0.000 0.000 0.500 1.0 O O3 1 0.000 0.500 0.000 1.0 O O4 1 0.500 0.000 0.000 1.0 [/CIF]

LiInGeO4

Pnma

orthorhombic

LiInGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent In(1)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent In(1)O6 octahedra, and edges with two equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-61°. In(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form InO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, corners with four equivalent Ge(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-61°. Ge(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form GeO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, an edgeedge with one In(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent In(1), and one Ge(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one In(1), and one Ge(1) atom to form distorted corner-sharing OLi2InGe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one In(1), and one Ge(1) atom.

LiInGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent In(1)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent In(1)O6 octahedra, and edges with two equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-61°. Both Li(1)-O(1) bond lengths are 2.29 Å. Both Li(1)-O(2) bond lengths are 2.15 Å. Both Li(1)-O(3) bond lengths are 2.22 Å. In(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form InO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, corners with four equivalent Ge(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-61°. The In(1)-O(2) bond length is 2.21 Å. The In(1)-O(3) bond length is 2.14 Å. There are two shorter (2.17 Å) and two longer (2.27 Å) In(1)-O(1) bond lengths. Ge(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form GeO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, an edgeedge with one In(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Ge(1)-O(2) bond length is 1.75 Å. The Ge(1)-O(3) bond length is 1.77 Å. Both Ge(1)-O(1) bond lengths are 1.81 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent In(1), and one Ge(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one In(1), and one Ge(1) atom to form distorted corner-sharing OLi2InGe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one In(1), and one Ge(1) atom.

[CIF] data_LiInGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.069 _cell_length_b 6.174 _cell_length_c 10.890 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInGeO4 _chemical_formula_sum 'Li4 In4 Ge4 O16' _cell_volume 340.840 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.000 0.500 0.000 1.0 Li Li3 1 0.500 0.500 0.500 1.0 In In4 1 0.007 0.750 0.272 1.0 In In5 1 0.493 0.750 0.772 1.0 In In6 1 0.993 0.250 0.728 1.0 In In7 1 0.507 0.250 0.228 1.0 Ge Ge8 1 0.558 0.750 0.087 1.0 Ge Ge9 1 0.942 0.750 0.587 1.0 Ge Ge10 1 0.442 0.250 0.913 1.0 Ge Ge11 1 0.058 0.250 0.413 1.0 O O12 1 0.773 0.532 0.666 1.0 O O13 1 0.227 0.468 0.334 1.0 O O14 1 0.727 0.532 0.166 1.0 O O15 1 0.773 0.968 0.666 1.0 O O16 1 0.273 0.032 0.834 1.0 O O17 1 0.786 0.250 0.906 1.0 O O18 1 0.273 0.468 0.834 1.0 O O19 1 0.227 0.032 0.334 1.0 O O20 1 0.214 0.750 0.094 1.0 O O21 1 0.714 0.250 0.406 1.0 O O22 1 0.789 0.750 0.441 1.0 O O23 1 0.286 0.750 0.594 1.0 O O24 1 0.711 0.750 0.941 1.0 O O25 1 0.289 0.250 0.059 1.0 O O26 1 0.211 0.250 0.559 1.0 O O27 1 0.727 0.968 0.166 1.0 [/CIF]

UHg2

P6/mmm

hexagonal

UHg2 crystallizes in the hexagonal P6/mmm space group. U(1) is bonded in a 14-coordinate geometry to two equivalent U(1) and twelve equivalent Hg(1) atoms. Hg(1) is bonded in a distorted q6 geometry to six equivalent U(1) and five equivalent Hg(1) atoms.

UHg2 crystallizes in the hexagonal P6/mmm space group. U(1) is bonded in a 14-coordinate geometry to two equivalent U(1) and twelve equivalent Hg(1) atoms. Both U(1)-U(1) bond lengths are 3.03 Å. All U(1)-Hg(1) bond lengths are 3.36 Å. Hg(1) is bonded in a distorted q6 geometry to six equivalent U(1) and five equivalent Hg(1) atoms. There are three shorter (2.99 Å) and two longer (3.03 Å) Hg(1)-Hg(1) bond lengths.

[CIF] data_UHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.033 _cell_length_b 5.184 _cell_length_c 5.184 _cell_angle_alpha 120.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UHg2 _chemical_formula_sum 'U1 Hg2' _cell_volume 70.578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.000 0.000 1.0 Hg Hg1 1 0.500 0.333 0.667 1.0 Hg Hg2 1 0.500 0.667 0.333 1.0 [/CIF]

Ac2HgCd

Fm-3m

cubic

Ac2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. Ac(1) is bonded in a body-centered cubic geometry to four equivalent Hg(1) and four equivalent Cd(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms. Cd(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms.

Ac2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. Ac(1) is bonded in a body-centered cubic geometry to four equivalent Hg(1) and four equivalent Cd(1) atoms. All Ac(1)-Hg(1) bond lengths are 3.51 Å. All Ac(1)-Cd(1) bond lengths are 3.51 Å. Hg(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms. Cd(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms.

[CIF] data_Ac2CdHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.731 _cell_length_b 5.731 _cell_length_c 5.731 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ac2CdHg _chemical_formula_sum 'Ac2 Cd1 Hg1' _cell_volume 133.073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 0.750 0.750 0.750 1.0 Ac Ac1 1 0.250 0.250 0.250 1.0 Cd Cd2 1 0.500 0.500 0.500 1.0 Hg Hg3 1 0.000 0.000 0.000 1.0 [/CIF]

Rb3Th

Fm-3m

cubic

Rb3Th is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent Rb(2) and four equivalent Th(1) atoms to form a mixture of distorted edge, corner, and face-sharing RbRb4Th4 tetrahedra. In the second Rb site, Rb(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Rb(1) atoms. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Rb(1) atoms.

Rb3Th is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent Rb(2) and four equivalent Th(1) atoms to form a mixture of distorted edge, corner, and face-sharing RbRb4Th4 tetrahedra. All Rb(1)-Rb(2) bond lengths are 4.34 Å. All Rb(1)-Th(1) bond lengths are 4.34 Å. In the second Rb site, Rb(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Rb(1) atoms. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Rb(1) atoms.

[CIF] data_Rb3Th _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.085 _cell_length_b 7.085 _cell_length_c 7.085 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Th _chemical_formula_sum 'Rb3 Th1' _cell_volume 251.477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.250 0.250 0.250 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Rb Rb2 1 0.500 0.500 0.500 1.0 Th Th3 1 0.000 0.000 0.000 1.0 [/CIF]

Li3AuS2

Ibam

orthorhombic

Li3AuS2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Au(1) and four equivalent S(1) atoms. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted edge-sharing LiS4 tetrahedra. Au(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent S(1) atoms. S(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Au(1) atom.

Li3AuS2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Au(1) and four equivalent S(1) atoms. Both Li(1)-Au(1) bond lengths are 2.99 Å. There are two shorter (2.47 Å) and two longer (2.50 Å) Li(1)-S(1) bond lengths. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted edge-sharing LiS4 tetrahedra. All Li(2)-S(1) bond lengths are 2.53 Å. Au(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent S(1) atoms. Both Au(1)-S(1) bond lengths are 2.32 Å. S(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Au(1) atom.

[CIF] data_Li3AuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.763 _cell_length_b 6.292 _cell_length_c 7.049 _cell_angle_alpha 116.509 _cell_angle_beta 114.132 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3AuS2 _chemical_formula_sum 'Li6 Au2 S4' _cell_volume 203.470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.774 0.524 0.547 1.0 Li Li1 1 0.226 0.976 0.453 1.0 Li Li2 1 0.226 0.476 0.453 1.0 Li Li3 1 0.774 0.024 0.547 1.0 Li Li4 1 0.500 0.750 0.000 1.0 Li Li5 1 0.500 0.250 0.000 1.0 Au Au6 1 0.000 0.500 0.000 1.0 Au Au7 1 0.000 0.000 0.000 1.0 S S8 1 0.153 0.359 0.717 1.0 S S9 1 0.436 0.141 0.283 1.0 S S10 1 0.564 0.859 0.717 1.0 S S11 1 0.847 0.641 0.283 1.0 [/CIF]

NaPuF4

P1

triclinic

NaPuF4 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted octahedral geometry to one F(11), one F(2), one F(3), one F(5), one F(7), and one F(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(12), one F(4), one F(6), and one F(8) atom. In the third Na site, Na(3) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 9-coordinate geometry to one F(10), one F(11), one F(12), one F(2), one F(4), one F(6), one F(7), one F(8), and one F(9) atom. In the second Pu site, Pu(2) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(11), one F(12), one F(3), one F(5), one F(7), one F(8), and one F(9) atom. In the third Pu site, Pu(3) is bonded in a 9-coordinate geometry to one F(1), one F(12), one F(2), one F(3), one F(4), one F(5), one F(6), one F(8), and one F(9) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Na(2), one Na(3), one Pu(2), and one Pu(3) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(11)Na2Pu2 tetrahedra, corners with two equivalent F(2)Na2Pu2 tetrahedra, corners with two equivalent F(7)Na2Pu2 tetrahedra, corners with three equivalent F(4)Na2Pu2 tetrahedra, corners with three equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra. In the second F site, F(2) is bonded to one Na(1), one Na(3), one Pu(1), and one Pu(3) atom to form distorted FNa2Pu2 tetrahedra that share a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(1)Na2Pu2 tetrahedra, corners with two equivalent F(12)NaPu3 tetrahedra, corners with two equivalent F(8)NaPu3 tetrahedra, corners with three equivalent F(3)Na2Pu2 tetrahedra, corners with three equivalent F(6)Na2Pu2 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(9)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the third F site, F(3) is bonded to one Na(1), one Na(3), one Pu(2), and one Pu(3) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(10)Na2Pu2 tetrahedra, corners with two equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(8)NaPu3 tetrahedra, corners with three equivalent F(2)Na2Pu2 tetrahedra, corners with four equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra. In the fourth F site, F(4) is bonded to one Na(2), one Na(3), one Pu(1), and one Pu(3) atom to form distorted FNa2Pu2 tetrahedra that share a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(3)Na2Pu2 tetrahedra, corners with two equivalent F(7)Na2Pu2 tetrahedra, corners with two equivalent F(9)NaPu3 tetrahedra, corners with three equivalent F(1)Na2Pu2 tetrahedra, corners with four equivalent F(6)Na2Pu2 tetrahedra, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the fifth F site, F(5) is bonded to one Na(1), one Na(3), one Pu(2), and one Pu(3) atom to form distorted FNa2Pu2 trigonal pyramids that share a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(10)Na2Pu2 tetrahedra, corners with two equivalent F(6)Na2Pu2 tetrahedra, corners with two equivalent F(12)NaPu3 tetrahedra, corners with three equivalent F(1)Na2Pu2 tetrahedra, corners with four equivalent F(3)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra. In the sixth F site, F(6) is bonded to one Na(2), one Na(3), one Pu(1), and one Pu(3) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(11)Na2Pu2 tetrahedra, corners with two equivalent F(9)NaPu3 tetrahedra, corners with three equivalent F(2)Na2Pu2 tetrahedra, corners with four equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, and an edgeedge with one F(8)NaPu3 tetrahedra. In the seventh F site, F(7) is bonded to one Na(1), one Na(3), one Pu(1), and one Pu(2) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(1)Na2Pu2 tetrahedra, corners with two equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(8)NaPu3 tetrahedra, corners with three equivalent F(10)Na2Pu2 tetrahedra, corners with four equivalent F(11)Na2Pu2 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, an edgeedge with one F(9)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the eighth F site, F(8) is bonded to one Na(2), one Pu(1), one Pu(2), and one Pu(3) atom to form FNaPu3 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, corners with two equivalent F(2)Na2Pu2 tetrahedra, corners with two equivalent F(3)Na2Pu2 tetrahedra, corners with two equivalent F(7)Na2Pu2 tetrahedra, corners with three equivalent F(9)NaPu3 tetrahedra, corners with four equivalent F(12)NaPu3 tetrahedra, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the ninth F site, F(9) is bonded to one Na(1), one Pu(1), one Pu(2), and one Pu(3) atom to form FNaPu3 tetrahedra that share a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, corners with two equivalent F(10)Na2Pu2 tetrahedra, corners with two equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(6)Na2Pu2 tetrahedra, corners with three equivalent F(11)Na2Pu2 tetrahedra, corners with three equivalent F(8)NaPu3 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the tenth F site, F(10) is bonded to one Na(2), one Na(3), one Pu(1), and one Pu(2) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(3)Na2Pu2 tetrahedra, corners with two equivalent F(9)NaPu3 tetrahedra, corners with three equivalent F(7)Na2Pu2 tetrahedra, corners with three equivalent F(12)NaPu3 tetrahedra, corners with two equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, and an edgeedge with one F(8)NaPu3 tetrahedra. In the eleventh F site, F(11) is bonded to one Na(1), one Na(3), one Pu(1), and one Pu(2) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, corners with two equivalent F(1)Na2Pu2 tetrahedra, corners with two equivalent F(6)Na2Pu2 tetrahedra, corners with two equivalent F(12)NaPu3 tetrahedra, corners with three equivalent F(9)NaPu3 tetrahedra, corners with four equivalent F(7)Na2Pu2 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the twelfth F site, F(12) is bonded to one Na(2), one Pu(1), one Pu(2), and one Pu(3) atom to form FNaPu3 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(11)Na2Pu2 tetrahedra, corners with two equivalent F(2)Na2Pu2 tetrahedra, corners with three equivalent F(10)Na2Pu2 tetrahedra, corners with four equivalent F(8)NaPu3 tetrahedra, corners with two equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra.

NaPuF4 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted octahedral geometry to one F(11), one F(2), one F(3), one F(5), one F(7), and one F(9) atom. The Na(1)-F(11) bond length is 2.27 Å. The Na(1)-F(2) bond length is 2.31 Å. The Na(1)-F(3) bond length is 2.41 Å. The Na(1)-F(5) bond length is 2.42 Å. The Na(1)-F(7) bond length is 2.32 Å. The Na(1)-F(9) bond length is 2.31 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(12), one F(4), one F(6), and one F(8) atom. The Na(2)-F(1) bond length is 2.40 Å. The Na(2)-F(10) bond length is 2.26 Å. The Na(2)-F(12) bond length is 2.35 Å. The Na(2)-F(4) bond length is 2.34 Å. The Na(2)-F(6) bond length is 2.31 Å. The Na(2)-F(8) bond length is 2.26 Å. In the third Na site, Na(3) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. The Na(3)-F(1) bond length is 2.57 Å. The Na(3)-F(10) bond length is 2.35 Å. The Na(3)-F(11) bond length is 2.35 Å. The Na(3)-F(2) bond length is 2.68 Å. The Na(3)-F(3) bond length is 2.54 Å. The Na(3)-F(4) bond length is 2.64 Å. The Na(3)-F(5) bond length is 2.71 Å. The Na(3)-F(6) bond length is 2.55 Å. The Na(3)-F(7) bond length is 2.35 Å. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 9-coordinate geometry to one F(10), one F(11), one F(12), one F(2), one F(4), one F(6), one F(7), one F(8), and one F(9) atom. The Pu(1)-F(10) bond length is 2.41 Å. The Pu(1)-F(11) bond length is 2.41 Å. The Pu(1)-F(12) bond length is 2.46 Å. The Pu(1)-F(2) bond length is 2.36 Å. The Pu(1)-F(4) bond length is 2.38 Å. The Pu(1)-F(6) bond length is 2.38 Å. The Pu(1)-F(7) bond length is 2.43 Å. The Pu(1)-F(8) bond length is 2.48 Å. The Pu(1)-F(9) bond length is 2.48 Å. In the second Pu site, Pu(2) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(11), one F(12), one F(3), one F(5), one F(7), one F(8), and one F(9) atom. The Pu(2)-F(1) bond length is 2.35 Å. The Pu(2)-F(10) bond length is 2.40 Å. The Pu(2)-F(11) bond length is 2.41 Å. The Pu(2)-F(12) bond length is 2.46 Å. The Pu(2)-F(3) bond length is 2.40 Å. The Pu(2)-F(5) bond length is 2.39 Å. The Pu(2)-F(7) bond length is 2.47 Å. The Pu(2)-F(8) bond length is 2.45 Å. The Pu(2)-F(9) bond length is 2.49 Å. In the third Pu site, Pu(3) is bonded in a 9-coordinate geometry to one F(1), one F(12), one F(2), one F(3), one F(4), one F(5), one F(6), one F(8), and one F(9) atom. The Pu(3)-F(1) bond length is 2.46 Å. The Pu(3)-F(12) bond length is 2.38 Å. The Pu(3)-F(2) bond length is 2.44 Å. The Pu(3)-F(3) bond length is 2.41 Å. The Pu(3)-F(4) bond length is 2.40 Å. The Pu(3)-F(5) bond length is 2.42 Å. The Pu(3)-F(6) bond length is 2.42 Å. The Pu(3)-F(8) bond length is 2.42 Å. The Pu(3)-F(9) bond length is 2.42 Å. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Na(2), one Na(3), one Pu(2), and one Pu(3) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(11)Na2Pu2 tetrahedra, corners with two equivalent F(2)Na2Pu2 tetrahedra, corners with two equivalent F(7)Na2Pu2 tetrahedra, corners with three equivalent F(4)Na2Pu2 tetrahedra, corners with three equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra. In the second F site, F(2) is bonded to one Na(1), one Na(3), one Pu(1), and one Pu(3) atom to form distorted FNa2Pu2 tetrahedra that share a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(1)Na2Pu2 tetrahedra, corners with two equivalent F(12)NaPu3 tetrahedra, corners with two equivalent F(8)NaPu3 tetrahedra, corners with three equivalent F(3)Na2Pu2 tetrahedra, corners with three equivalent F(6)Na2Pu2 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(9)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the third F site, F(3) is bonded to one Na(1), one Na(3), one Pu(2), and one Pu(3) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(10)Na2Pu2 tetrahedra, corners with two equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(8)NaPu3 tetrahedra, corners with three equivalent F(2)Na2Pu2 tetrahedra, corners with four equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra. In the fourth F site, F(4) is bonded to one Na(2), one Na(3), one Pu(1), and one Pu(3) atom to form distorted FNa2Pu2 tetrahedra that share a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(3)Na2Pu2 tetrahedra, corners with two equivalent F(7)Na2Pu2 tetrahedra, corners with two equivalent F(9)NaPu3 tetrahedra, corners with three equivalent F(1)Na2Pu2 tetrahedra, corners with four equivalent F(6)Na2Pu2 tetrahedra, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the fifth F site, F(5) is bonded to one Na(1), one Na(3), one Pu(2), and one Pu(3) atom to form distorted FNa2Pu2 trigonal pyramids that share a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(10)Na2Pu2 tetrahedra, corners with two equivalent F(6)Na2Pu2 tetrahedra, corners with two equivalent F(12)NaPu3 tetrahedra, corners with three equivalent F(1)Na2Pu2 tetrahedra, corners with four equivalent F(3)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra. In the sixth F site, F(6) is bonded to one Na(2), one Na(3), one Pu(1), and one Pu(3) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(11)Na2Pu2 tetrahedra, corners with two equivalent F(9)NaPu3 tetrahedra, corners with three equivalent F(2)Na2Pu2 tetrahedra, corners with four equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, and an edgeedge with one F(8)NaPu3 tetrahedra. In the seventh F site, F(7) is bonded to one Na(1), one Na(3), one Pu(1), and one Pu(2) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(1)Na2Pu2 tetrahedra, corners with two equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(8)NaPu3 tetrahedra, corners with three equivalent F(10)Na2Pu2 tetrahedra, corners with four equivalent F(11)Na2Pu2 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, an edgeedge with one F(9)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the eighth F site, F(8) is bonded to one Na(2), one Pu(1), one Pu(2), and one Pu(3) atom to form FNaPu3 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, corners with two equivalent F(2)Na2Pu2 tetrahedra, corners with two equivalent F(3)Na2Pu2 tetrahedra, corners with two equivalent F(7)Na2Pu2 tetrahedra, corners with three equivalent F(9)NaPu3 tetrahedra, corners with four equivalent F(12)NaPu3 tetrahedra, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the ninth F site, F(9) is bonded to one Na(1), one Pu(1), one Pu(2), and one Pu(3) atom to form FNaPu3 tetrahedra that share a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, a cornercorner with one F(7)Na2Pu2 tetrahedra, a cornercorner with one F(12)NaPu3 tetrahedra, corners with two equivalent F(10)Na2Pu2 tetrahedra, corners with two equivalent F(4)Na2Pu2 tetrahedra, corners with two equivalent F(6)Na2Pu2 tetrahedra, corners with three equivalent F(11)Na2Pu2 tetrahedra, corners with three equivalent F(8)NaPu3 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, an edgeedge with one F(12)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the tenth F site, F(10) is bonded to one Na(2), one Na(3), one Pu(1), and one Pu(2) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(11)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, a cornercorner with one F(8)NaPu3 tetrahedra, corners with two equivalent F(3)Na2Pu2 tetrahedra, corners with two equivalent F(9)NaPu3 tetrahedra, corners with three equivalent F(7)Na2Pu2 tetrahedra, corners with three equivalent F(12)NaPu3 tetrahedra, corners with two equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(11)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, and an edgeedge with one F(8)NaPu3 tetrahedra. In the eleventh F site, F(11) is bonded to one Na(1), one Na(3), one Pu(1), and one Pu(2) atom to form FNa2Pu2 tetrahedra that share a cornercorner with one F(10)Na2Pu2 tetrahedra, a cornercorner with one F(2)Na2Pu2 tetrahedra, a cornercorner with one F(3)Na2Pu2 tetrahedra, corners with two equivalent F(1)Na2Pu2 tetrahedra, corners with two equivalent F(6)Na2Pu2 tetrahedra, corners with two equivalent F(12)NaPu3 tetrahedra, corners with three equivalent F(9)NaPu3 tetrahedra, corners with four equivalent F(7)Na2Pu2 tetrahedra, a cornercorner with one F(5)Na2Pu2 trigonal pyramid, an edgeedge with one F(10)Na2Pu2 tetrahedra, an edgeedge with one F(2)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(8)NaPu3 tetrahedra, and an edgeedge with one F(5)Na2Pu2 trigonal pyramid. In the twelfth F site, F(12) is bonded to one Na(2), one Pu(1), one Pu(2), and one Pu(3) atom to form FNaPu3 tetrahedra that share a cornercorner with one F(1)Na2Pu2 tetrahedra, a cornercorner with one F(4)Na2Pu2 tetrahedra, a cornercorner with one F(6)Na2Pu2 tetrahedra, a cornercorner with one F(9)NaPu3 tetrahedra, corners with two equivalent F(11)Na2Pu2 tetrahedra, corners with two equivalent F(2)Na2Pu2 tetrahedra, corners with three equivalent F(10)Na2Pu2 tetrahedra, corners with four equivalent F(8)NaPu3 tetrahedra, corners with two equivalent F(5)Na2Pu2 trigonal pyramids, an edgeedge with one F(1)Na2Pu2 tetrahedra, an edgeedge with one F(3)Na2Pu2 tetrahedra, an edgeedge with one F(4)Na2Pu2 tetrahedra, an edgeedge with one F(6)Na2Pu2 tetrahedra, an edgeedge with one F(7)Na2Pu2 tetrahedra, and an edgeedge with one F(9)NaPu3 tetrahedra.

[CIF] data_NaPuF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.062 _cell_length_b 7.122 _cell_length_c 7.121 _cell_angle_alpha 94.946 _cell_angle_beta 115.240 _cell_angle_gamma 115.068 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPuF4 _chemical_formula_sum 'Na3 Pu3 F12' _cell_volume 238.180 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.831 0.161 0.515 1.0 Na Na1 1 0.338 0.676 0.988 1.0 Na Na2 1 0.227 0.898 0.560 1.0 Pu Pu3 1 0.992 0.990 0.993 1.0 Pu Pu4 1 0.492 0.499 0.493 1.0 Pu Pu5 1 0.732 0.398 0.071 1.0 F F6 1 0.247 0.657 0.284 1.0 F F7 1 0.785 0.187 0.821 1.0 F F8 1 0.864 0.496 0.450 1.0 F F9 1 0.392 0.020 0.980 1.0 F F10 1 0.338 0.308 0.713 1.0 F F11 1 0.804 0.761 0.174 1.0 F F12 1 0.384 0.121 0.367 1.0 F F13 1 0.894 0.613 0.863 1.0 F F14 1 0.977 0.220 0.264 1.0 F F15 1 0.491 0.741 0.748 1.0 F F16 1 0.862 0.875 0.615 1.0 F F17 1 0.349 0.379 0.104 1.0 [/CIF]

Dy2Tc2O7

Fd-3m

cubic

Dy2Tc2O7 crystallizes in the cubic Fd-3m space group. Dy(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Tc(1) is bonded to six equivalent O(1) atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Dy(1) and two equivalent Tc(1) atoms to form distorted ODy2Tc2 tetrahedra that share corners with two equivalent O(2)Dy4 tetrahedra, corners with twelve equivalent O(1)Dy2Tc2 tetrahedra, an edgeedge with one O(2)Dy4 tetrahedra, and edges with four equivalent O(1)Dy2Tc2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Dy(1) atoms to form ODy4 tetrahedra that share corners with four equivalent O(2)Dy4 tetrahedra, corners with twelve equivalent O(1)Dy2Tc2 tetrahedra, and edges with six equivalent O(1)Dy2Tc2 tetrahedra.

Dy2Tc2O7 crystallizes in the cubic Fd-3m space group. Dy(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Dy(1)-O(2) bond lengths are 2.23 Å. All Dy(1)-O(1) bond lengths are 2.47 Å. Tc(1) is bonded to six equivalent O(1) atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Tc(1)-O(1) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Dy(1) and two equivalent Tc(1) atoms to form distorted ODy2Tc2 tetrahedra that share corners with two equivalent O(2)Dy4 tetrahedra, corners with twelve equivalent O(1)Dy2Tc2 tetrahedra, an edgeedge with one O(2)Dy4 tetrahedra, and edges with four equivalent O(1)Dy2Tc2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Dy(1) atoms to form ODy4 tetrahedra that share corners with four equivalent O(2)Dy4 tetrahedra, corners with twelve equivalent O(1)Dy2Tc2 tetrahedra, and edges with six equivalent O(1)Dy2Tc2 tetrahedra.

[CIF] data_Dy2Tc2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.295 _cell_length_b 7.295 _cell_length_c 7.295 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Tc2O7 _chemical_formula_sum 'Dy4 Tc4 O14' _cell_volume 274.534 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.625 0.125 0.125 1.0 Dy Dy1 1 0.125 0.625 0.125 1.0 Dy Dy2 1 0.125 0.125 0.625 1.0 Dy Dy3 1 0.125 0.125 0.125 1.0 Tc Tc4 1 0.625 0.125 0.625 1.0 Tc Tc5 1 0.625 0.625 0.125 1.0 Tc Tc6 1 0.125 0.625 0.625 1.0 Tc Tc7 1 0.625 0.625 0.625 1.0 O O8 1 0.537 0.963 0.537 1.0 O O9 1 0.287 0.713 0.287 1.0 O O10 1 0.287 0.287 0.713 1.0 O O11 1 0.287 0.713 0.713 1.0 O O12 1 0.537 0.963 0.963 1.0 O O13 1 0.713 0.287 0.287 1.0 O O14 1 0.537 0.537 0.963 1.0 O O15 1 0.000 0.000 0.000 1.0 O O16 1 0.963 0.537 0.537 1.0 O O17 1 0.713 0.287 0.713 1.0 O O18 1 0.963 0.537 0.963 1.0 O O19 1 0.250 0.250 0.250 1.0 O O20 1 0.963 0.963 0.537 1.0 O O21 1 0.713 0.713 0.287 1.0 [/CIF]

Sr2Si

Pnma

orthorhombic

Sr2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si(1) atoms. In the second Sr site, Sr(2) is bonded to four equivalent Si(1) atoms to form a mixture of corner and edge-sharing SrSi4 tetrahedra. Si(1) is bonded in a 7-coordinate geometry to three equivalent Sr(1) and four equivalent Sr(2) atoms.

Sr2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si(1) atoms. There is one shorter (3.26 Å) and two longer (3.46 Å) Sr(1)-Si(1) bond lengths. In the second Sr site, Sr(2) is bonded to four equivalent Si(1) atoms to form a mixture of corner and edge-sharing SrSi4 tetrahedra. There are a spread of Sr(2)-Si(1) bond distances ranging from 3.18-3.24 Å. Si(1) is bonded in a 7-coordinate geometry to three equivalent Sr(1) and four equivalent Sr(2) atoms.

[CIF] data_Sr2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.153 _cell_length_b 8.107 _cell_length_c 9.594 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Si _chemical_formula_sum 'Sr8 Si4' _cell_volume 400.783 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.750 0.982 0.174 1.0 Sr Sr1 1 0.250 0.018 0.826 1.0 Sr Sr2 1 0.750 0.482 0.326 1.0 Sr Sr3 1 0.250 0.518 0.674 1.0 Sr Sr4 1 0.250 0.651 0.078 1.0 Sr Sr5 1 0.750 0.349 0.922 1.0 Sr Sr6 1 0.250 0.151 0.422 1.0 Sr Sr7 1 0.750 0.849 0.578 1.0 Si Si8 1 0.250 0.253 0.102 1.0 Si Si9 1 0.750 0.747 0.898 1.0 Si Si10 1 0.250 0.753 0.398 1.0 Si Si11 1 0.750 0.247 0.602 1.0 [/CIF]

Sr2HfWO6

Fm-3m

cubic

Sr2HfWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Sr(1), one Hf(1), and one W(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4HfW octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Sr2HfWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.91 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.06 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 2.05 Å. O(1) is bonded to four equivalent Sr(1), one Hf(1), and one W(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4HfW octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Sr2HfWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.823 _cell_length_b 5.823 _cell_length_c 5.823 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2HfWO6 _chemical_formula_sum 'Sr2 Hf1 W1 O6' _cell_volume 139.598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Hf Hf2 1 0.000 0.000 0.000 1.0 W W3 1 0.500 0.500 0.500 1.0 O O4 1 0.749 0.251 0.251 1.0 O O5 1 0.251 0.749 0.749 1.0 O O6 1 0.749 0.251 0.749 1.0 O O7 1 0.251 0.749 0.251 1.0 O O8 1 0.749 0.749 0.251 1.0 O O9 1 0.251 0.251 0.749 1.0 [/CIF]

SiH4(H2)2

Pmn2_1

orthorhombic

SiH4(H2)2 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of four 1333-74-0 molecules and two 5j076063r1 molecules.

SiH4(H2)2 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of four 1333-74-0 molecules and two 5j076063r1 molecules.

[CIF] data_SiH8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.538 _cell_length_b 5.552 _cell_length_c 7.595 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH8 _chemical_formula_sum 'Si2 H16' _cell_volume 233.546 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.500 0.248 0.859 1.0 Si Si1 1 0.000 0.752 0.359 1.0 H H2 1 0.500 0.465 0.972 1.0 H H3 1 0.000 0.535 0.472 1.0 H H4 1 0.500 0.029 0.970 1.0 H H5 1 0.000 0.971 0.470 1.0 H H6 1 0.718 0.248 0.746 1.0 H H7 1 0.282 0.248 0.746 1.0 H H8 1 0.782 0.752 0.246 1.0 H H9 1 0.218 0.752 0.246 1.0 H H10 1 0.500 0.287 0.312 1.0 H H11 1 0.000 0.713 0.812 1.0 H H12 1 0.500 0.230 0.401 1.0 H H13 1 0.000 0.770 0.901 1.0 H H14 1 0.500 0.759 0.652 1.0 H H15 1 0.000 0.241 0.152 1.0 H H16 1 0.500 0.707 0.562 1.0 H H17 1 0.000 0.293 0.062 1.0 [/CIF]

MoSiO3

Pm-3m

cubic

MoSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mo(1) is bonded to twelve equivalent O(1) atoms to form MoO12 cuboctahedra that share corners with twelve equivalent Mo(1)O12 cuboctahedra, faces with six equivalent Mo(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. Si(1) is bonded to six equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra and faces with eight equivalent Mo(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Mo(1) and two equivalent Si(1) atoms.

MoSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mo(1) is bonded to twelve equivalent O(1) atoms to form MoO12 cuboctahedra that share corners with twelve equivalent Mo(1)O12 cuboctahedra, faces with six equivalent Mo(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. All Mo(1)-O(1) bond lengths are 2.58 Å. Si(1) is bonded to six equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra and faces with eight equivalent Mo(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Si(1)-O(1) bond lengths are 1.82 Å. O(1) is bonded in a distorted linear geometry to four equivalent Mo(1) and two equivalent Si(1) atoms.

[CIF] data_SiMoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.646 _cell_length_b 3.646 _cell_length_c 3.646 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMoO3 _chemical_formula_sum 'Si1 Mo1 O3' _cell_volume 48.448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.500 0.500 0.500 1.0 Mo Mo1 1 0.000 0.000 0.000 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

Mg14MoCr

P-6m2

hexagonal

Mg14MoCr crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Cr(1) atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with two equivalent Cr(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Cr(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Cr2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Cr(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Mo2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Mo(1); and one Cr(1) atom. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Mo(1), and one Cr(1) atom. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Cr2 cuboctahedra, faces with three equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with three equivalent Mo(1)Mg12 cuboctahedra, and faces with three equivalent Cr(1)Mg12 cuboctahedra. Mo(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Cr(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Cr(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form CrMg12 cuboctahedra that share corners with six equivalent Cr(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with six equivalent Mg(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Cr2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.

Mg14MoCr crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Cr(1) atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with two equivalent Cr(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Cr(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Cr2 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.09 Å. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3,3) bond lengths are 3.13 Å. Both Mg(1)-Cr(1) bond lengths are 3.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Cr(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Mo2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.08 Å. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3,3) bond lengths are 3.07 Å. Both Mg(2)-Mo(1) bond lengths are 3.13 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Mo(1); and one Cr(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.13 Å. There are two shorter (3.02 Å) and two longer (3.24 Å) Mg(3)-Mg(3,3) bond lengths. The Mg(3)-Mo(1) bond length is 3.01 Å. The Mg(3)-Cr(1) bond length is 3.07 Å. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Mo(1), and one Cr(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.13 Å. The Mg(3)-Mo(1) bond length is 3.01 Å. The Mg(3)-Cr(1) bond length is 3.07 Å. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Cr2 cuboctahedra, faces with three equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with three equivalent Mo(1)Mg12 cuboctahedra, and faces with three equivalent Cr(1)Mg12 cuboctahedra. Mo(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Cr2 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Cr(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Cr(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form CrMg12 cuboctahedra that share corners with six equivalent Cr(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with six equivalent Mg(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Cr2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.

[CIF] data_Mg14CrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.256 _cell_length_b 6.256 _cell_length_c 9.979 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14CrMo _chemical_formula_sum 'Mg14 Cr1 Mo1' _cell_volume 338.220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.168 0.834 0.125 1.0 Mg Mg1 1 0.168 0.834 0.625 1.0 Mg Mg2 1 0.666 0.332 0.125 1.0 Mg Mg3 1 0.666 0.332 0.625 1.0 Mg Mg4 1 0.666 0.834 0.125 1.0 Mg Mg5 1 0.666 0.834 0.625 1.0 Mg Mg6 1 0.327 0.173 0.379 1.0 Mg Mg7 1 0.327 0.173 0.871 1.0 Mg Mg8 1 0.327 0.655 0.379 1.0 Mg Mg9 1 0.327 0.655 0.871 1.0 Mg Mg10 1 0.845 0.173 0.379 1.0 Mg Mg11 1 0.845 0.173 0.871 1.0 Mg Mg12 1 0.833 0.667 0.376 1.0 Mg Mg13 1 0.833 0.667 0.874 1.0 Cr Cr14 1 0.167 0.333 0.125 1.0 Mo Mo15 1 0.167 0.333 0.625 1.0 [/CIF]

Hf6Co16Ge7

Fm-3m

cubic

Hf6Co16Ge7 crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a 12-coordinate geometry to four equivalent Co(1), four equivalent Co(2), and four equivalent Ge(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 13-coordinate geometry to three equivalent Hf(1), three equivalent Co(1), three equivalent Co(2), one Ge(2), and three equivalent Ge(1) atoms. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to three equivalent Hf(1), three equivalent Co(1), three equivalent Co(2), and three equivalent Ge(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a body-centered cubic geometry to eight equivalent Co(1) atoms. In the second Ge site, Ge(1) is bonded to four equivalent Hf(1), four equivalent Co(1), and four equivalent Co(2) atoms to form a mixture of face and corner-sharing GeHf4Co8 cuboctahedra.

Hf6Co16Ge7 crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a 12-coordinate geometry to four equivalent Co(1), four equivalent Co(2), and four equivalent Ge(1) atoms. All Hf(1)-Co(1) bond lengths are 2.79 Å. All Hf(1)-Co(2) bond lengths are 2.77 Å. All Hf(1)-Ge(1) bond lengths are 2.90 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 13-coordinate geometry to three equivalent Hf(1), three equivalent Co(1), three equivalent Co(2), one Ge(2), and three equivalent Ge(1) atoms. All Co(1)-Co(1) bond lengths are 2.75 Å. All Co(1)-Co(2) bond lengths are 2.52 Å. The Co(1)-Ge(2) bond length is 2.38 Å. All Co(1)-Ge(1) bond lengths are 2.50 Å. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to three equivalent Hf(1), three equivalent Co(1), three equivalent Co(2), and three equivalent Ge(1) atoms. All Co(2)-Co(2) bond lengths are 2.58 Å. All Co(2)-Ge(1) bond lengths are 2.33 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a body-centered cubic geometry to eight equivalent Co(1) atoms. In the second Ge site, Ge(1) is bonded to four equivalent Hf(1), four equivalent Co(1), and four equivalent Co(2) atoms to form a mixture of face and corner-sharing GeHf4Co8 cuboctahedra.

[CIF] data_Hf6Co16Ge7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.065 _cell_length_b 8.065 _cell_length_c 8.065 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf6Co16Ge7 _chemical_formula_sum 'Hf6 Co16 Ge7' _cell_volume 370.878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.204 0.796 0.796 1.0 Hf Hf1 1 0.796 0.796 0.204 1.0 Hf Hf2 1 0.796 0.204 0.204 1.0 Hf Hf3 1 0.204 0.204 0.796 1.0 Hf Hf4 1 0.796 0.204 0.796 1.0 Hf Hf5 1 0.204 0.796 0.204 1.0 Co Co6 1 0.621 0.621 0.138 1.0 Co Co7 1 0.170 0.490 0.170 1.0 Co Co8 1 0.862 0.379 0.379 1.0 Co Co9 1 0.510 0.830 0.830 1.0 Co Co10 1 0.490 0.170 0.170 1.0 Co Co11 1 0.830 0.830 0.510 1.0 Co Co12 1 0.170 0.170 0.490 1.0 Co Co13 1 0.138 0.621 0.621 1.0 Co Co14 1 0.170 0.170 0.170 1.0 Co Co15 1 0.379 0.379 0.862 1.0 Co Co16 1 0.621 0.621 0.621 1.0 Co Co17 1 0.379 0.862 0.379 1.0 Co Co18 1 0.379 0.379 0.379 1.0 Co Co19 1 0.830 0.830 0.830 1.0 Co Co20 1 0.621 0.138 0.621 1.0 Co Co21 1 0.830 0.510 0.830 1.0 Ge Ge22 1 0.500 1.000 0.500 1.0 Ge Ge23 1 0.500 0.500 1.000 1.0 Ge Ge24 1 0.500 0.500 0.500 1.0 Ge Ge25 1 1.000 1.000 0.500 1.0 Ge Ge26 1 1.000 0.500 1.000 1.0 Ge Ge27 1 1.000 0.500 0.500 1.0 Ge Ge28 1 0.500 1.000 1.000 1.0 [/CIF]

Mg2SiO4

P2/m

monoclinic

Mg2SiO4 is Ilmenite-like structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Mg(4)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, an edgeedge with one Si(1)O4 tetrahedra, and an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the second Mg site, Mg(2) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mg(3)O6 octahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the third Mg site, Mg(3) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mg(2)O6 octahedra, corners with eight equivalent Mg(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the fourth Mg site, Mg(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. In the fifth Mg site, Mg(5) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form SiO4 tetrahedra that share a cornercorner with one Mg(3)O6 octahedra, a cornercorner with one Mg(5)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-55°. In the second Si site, Si(2) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form SiO4 tetrahedra that share a cornercorner with one Mg(2)O6 octahedra, a cornercorner with one Mg(4)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(3)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(4), one Mg(5), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), one Mg(3), and one Si(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(1), and one Si(1) atom.

Mg2SiO4 is Ilmenite-like structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Mg(4)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, an edgeedge with one Si(1)O4 tetrahedra, and an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Mg(1)-O(1) bond length is 2.07 Å. The Mg(1)-O(2) bond length is 2.14 Å. The Mg(1)-O(3) bond length is 2.07 Å. The Mg(1)-O(4) bond length is 2.05 Å. The Mg(1)-O(5) bond length is 2.11 Å. The Mg(1)-O(6) bond length is 2.06 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mg(3)O6 octahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mg(2)-O(5) bond lengths are 2.10 Å. All Mg(2)-O(4) bond lengths are 2.10 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mg(2)O6 octahedra, corners with eight equivalent Mg(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. Both Mg(3)-O(6) bond lengths are 2.24 Å. All Mg(3)-O(4) bond lengths are 2.26 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. Both Mg(4)-O(3) bond lengths are 2.33 Å. All Mg(4)-O(1) bond lengths are 2.32 Å. In the fifth Mg site, Mg(5) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. Both Mg(5)-O(2) bond lengths are 2.13 Å. All Mg(5)-O(1) bond lengths are 2.02 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form SiO4 tetrahedra that share a cornercorner with one Mg(3)O6 octahedra, a cornercorner with one Mg(5)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, an edgeedge with one Mg(5)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-55°. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(6) bond length is 1.68 Å. Both Si(1)-O(1) bond lengths are 1.69 Å. In the second Si site, Si(2) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form SiO4 tetrahedra that share a cornercorner with one Mg(2)O6 octahedra, a cornercorner with one Mg(4)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(3)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. The Si(2)-O(3) bond length is 1.68 Å. The Si(2)-O(5) bond length is 1.62 Å. Both Si(2)-O(4) bond lengths are 1.68 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(4), one Mg(5), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), one Mg(3), and one Si(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(1), and one Si(1) atom.

[CIF] data_Mg2SiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.081 _cell_length_b 4.800 _cell_length_c 10.481 _cell_angle_alpha 89.919 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2SiO4 _chemical_formula_sum 'Mg8 Si4 O16' _cell_volume 305.937 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.743 0.497 0.742 1.0 Mg Mg1 1 0.257 0.503 0.258 1.0 Mg Mg2 1 0.000 0.500 0.500 1.0 Mg Mg3 1 0.257 0.497 0.742 1.0 Mg Mg4 1 0.743 0.503 0.258 1.0 Mg Mg5 1 0.500 0.000 0.500 1.0 Mg Mg6 1 0.000 0.500 0.000 1.0 Mg Mg7 1 0.500 0.500 0.000 1.0 Si Si8 1 0.500 0.093 0.165 1.0 Si Si9 1 0.500 0.907 0.835 1.0 Si Si10 1 0.000 0.918 0.331 1.0 Si Si11 1 0.000 0.082 0.669 1.0 O O12 1 0.285 0.742 0.903 1.0 O O13 1 0.500 0.755 0.166 1.0 O O14 1 0.715 0.742 0.903 1.0 O O15 1 0.000 0.744 0.191 1.0 O O16 1 0.715 0.258 0.097 1.0 O O17 1 0.784 0.775 0.407 1.0 O O18 1 0.285 0.258 0.097 1.0 O O19 1 0.216 0.775 0.407 1.0 O O20 1 0.784 0.225 0.593 1.0 O O21 1 0.000 0.257 0.333 1.0 O O22 1 0.500 0.772 0.687 1.0 O O23 1 0.000 0.743 0.667 1.0 O O24 1 0.500 0.245 0.834 1.0 O O25 1 0.500 0.228 0.313 1.0 O O26 1 0.000 0.256 0.809 1.0 O O27 1 0.216 0.225 0.593 1.0 [/CIF]

Li9Mn2Co5O16

Cm

monoclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(2) is bonded to one O(10), one O(2), two equivalent O(16), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the third Li site, Li(3) is bonded to one O(11), one O(3), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Li site, Li(4) is bonded to one O(12), one O(4), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fifth Li site, Li(5) is bonded to one O(13), one O(5), two equivalent O(10), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the sixth Li site, Li(6) is bonded to one O(14), one O(6), two equivalent O(12), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the seventh Li site, Li(7) is bonded to one O(15), one O(7), two equivalent O(13), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the eighth Li site, Li(8) is bonded to one O(16), one O(8), two equivalent O(15), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the ninth Li site, Li(9) is bonded to one O(1), one O(16), two equivalent O(10), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(4), two equivalent O(1), and two equivalent O(13) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Mn site, Mn(2) is bonded to one O(12), one O(8), two equivalent O(14), and two equivalent O(7) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(5), two equivalent O(2), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Co site, Co(2) is bonded to one O(14), one O(2), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the third Co site, Co(3) is bonded to one O(15), one O(3), two equivalent O(16), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Co site, Co(4) is bonded to one O(13), one O(6), two equivalent O(15), and two equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth Co site, Co(5) is bonded to one O(7), one O(9), two equivalent O(12), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(9), two equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(16)Li4Co2 octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(8), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Mn2Co octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(15)Li3Co3 octahedra, corners with two equivalent O(9)Li3Co3 octahedra, an edgeedge with one O(15)Li3Co3 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(6), two equivalent Li(9), and one Co(3) atom to form OLi5Co octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(15)Li3Co3 octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(16)Li4Co2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(1), one Mn(1), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(15)Li3Co3 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(15)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), one Co(1), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(13)Li3Mn2Co octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(16)Li4Co2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(16)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(4), one Co(4), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(13)Li3Mn2Co octahedra, a cornercorner with one O(14)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(16)Li4Co2 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(16)Li4Co2 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), two equivalent Mn(2), and one Co(5) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(15)Li3Co3 octahedra, a cornercorner with one O(9)Li3Co3 octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the eighth O site, O(8) is bonded to one Li(8), two equivalent Li(7), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(16)Li4Co2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the ninth O site, O(9) is bonded to one Li(1), two equivalent Li(4), one Co(5), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(5), two equivalent Li(9), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(16)Li4Co2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the eleventh O site, O(11) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, and edges with two equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the twelfth O site, O(12) is bonded to one Li(4), two equivalent Li(6), one Mn(2), and two equivalent Co(5) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, and edges with two equivalent O(12)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the thirteenth O site, O(13) is bonded to one Li(5), two equivalent Li(7), two equivalent Mn(1), and one Co(4) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fourteenth O site, O(14) is bonded to one Li(6), two equivalent Li(3), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifteenth O site, O(15) is bonded to one Li(7), two equivalent Li(8), one Co(3), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the sixteenth O site, O(16) is bonded to one Li(8), one Li(9), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(16)Li4Co2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(9) bond length is 2.17 Å. Both Li(1)-O(11) bond lengths are 2.13 Å. Both Li(1)-O(4) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to one O(10), one O(2), two equivalent O(16), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Li(2)-O(10) bond length is 2.18 Å. The Li(2)-O(2) bond length is 2.26 Å. Both Li(2)-O(16) bond lengths are 2.07 Å. Both Li(2)-O(5) bond lengths are 2.25 Å. In the third Li site, Li(3) is bonded to one O(11), one O(3), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(3)-O(11) bond length is 2.30 Å. The Li(3)-O(3) bond length is 2.01 Å. Both Li(3)-O(1) bond lengths are 2.13 Å. Both Li(3)-O(14) bond lengths are 2.27 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(4), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(4)-O(12) bond length is 2.33 Å. The Li(4)-O(4) bond length is 2.19 Å. Both Li(4)-O(6) bond lengths are 2.11 Å. Both Li(4)-O(9) bond lengths are 2.14 Å. In the fifth Li site, Li(5) is bonded to one O(13), one O(5), two equivalent O(10), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Li(5)-O(13) bond length is 2.11 Å. The Li(5)-O(5) bond length is 2.17 Å. Both Li(5)-O(10) bond lengths are 1.96 Å. Both Li(5)-O(7) bond lengths are 2.31 Å. In the sixth Li site, Li(6) is bonded to one O(14), one O(6), two equivalent O(12), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. The Li(6)-O(14) bond length is 2.14 Å. The Li(6)-O(6) bond length is 2.10 Å. Both Li(6)-O(12) bond lengths are 2.29 Å. Both Li(6)-O(3) bond lengths are 1.97 Å. In the seventh Li site, Li(7) is bonded to one O(15), one O(7), two equivalent O(13), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(7)-O(15) bond length is 2.06 Å. The Li(7)-O(7) bond length is 2.11 Å. Both Li(7)-O(13) bond lengths are 2.16 Å. Both Li(7)-O(8) bond lengths are 2.15 Å. In the eighth Li site, Li(8) is bonded to one O(16), one O(8), two equivalent O(15), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. The Li(8)-O(16) bond length is 1.99 Å. The Li(8)-O(8) bond length is 2.39 Å. Both Li(8)-O(15) bond lengths are 2.12 Å. Both Li(8)-O(2) bond lengths are 2.15 Å. In the ninth Li site, Li(9) is bonded to one O(1), one O(16), two equivalent O(10), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Li(9)-O(1) bond length is 2.14 Å. The Li(9)-O(16) bond length is 2.08 Å. Both Li(9)-O(10) bond lengths are 2.07 Å. Both Li(9)-O(3) bond lengths are 2.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(4), two equivalent O(1), and two equivalent O(13) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Mn(1)-O(10) bond length is 1.85 Å. The Mn(1)-O(4) bond length is 2.05 Å. Both Mn(1)-O(1) bond lengths are 1.94 Å. Both Mn(1)-O(13) bond lengths are 1.98 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(8), two equivalent O(14), and two equivalent O(7) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Mn(2)-O(12) bond length is 1.97 Å. The Mn(2)-O(8) bond length is 1.94 Å. Both Mn(2)-O(14) bond lengths are 1.95 Å. Both Mn(2)-O(7) bond lengths are 1.94 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(5), two equivalent O(2), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Co(1)-O(11) bond length is 2.08 Å. The Co(1)-O(5) bond length is 2.12 Å. Both Co(1)-O(2) bond lengths are 2.01 Å. Both Co(1)-O(9) bond lengths are 2.00 Å. In the second Co site, Co(2) is bonded to one O(14), one O(2), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Co(2)-O(14) bond length is 2.19 Å. The Co(2)-O(2) bond length is 2.04 Å. Both Co(2)-O(11) bond lengths are 1.98 Å. Both Co(2)-O(8) bond lengths are 2.05 Å. In the third Co site, Co(3) is bonded to one O(15), one O(3), two equivalent O(16), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Co(3)-O(15) bond length is 2.32 Å. The Co(3)-O(3) bond length is 1.82 Å. Both Co(3)-O(16) bond lengths are 1.97 Å. Both Co(3)-O(6) bond lengths are 2.06 Å. In the fourth Co site, Co(4) is bonded to one O(13), one O(6), two equivalent O(15), and two equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. The Co(4)-O(13) bond length is 2.13 Å. The Co(4)-O(6) bond length is 2.01 Å. Both Co(4)-O(15) bond lengths are 1.97 Å. Both Co(4)-O(4) bond lengths are 2.02 Å. In the fifth Co site, Co(5) is bonded to one O(7), one O(9), two equivalent O(12), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Co(5)-O(7) bond length is 2.17 Å. The Co(5)-O(9) bond length is 2.08 Å. Both Co(5)-O(12) bond lengths are 1.96 Å. Both Co(5)-O(5) bond lengths are 1.94 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(9), two equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(16)Li4Co2 octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(8), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Mn2Co octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(15)Li3Co3 octahedra, corners with two equivalent O(9)Li3Co3 octahedra, an edgeedge with one O(15)Li3Co3 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(6), two equivalent Li(9), and one Co(3) atom to form OLi5Co octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(15)Li3Co3 octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(16)Li4Co2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(1), one Mn(1), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(15)Li3Co3 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(15)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), one Co(1), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(13)Li3Mn2Co octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(16)Li4Co2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(16)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(4), one Co(4), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(13)Li3Mn2Co octahedra, a cornercorner with one O(14)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(16)Li4Co2 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(16)Li4Co2 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), two equivalent Mn(2), and one Co(5) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(15)Li3Co3 octahedra, a cornercorner with one O(9)Li3Co3 octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the eighth O site, O(8) is bonded to one Li(8), two equivalent Li(7), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(16)Li4Co2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the ninth O site, O(9) is bonded to one Li(1), two equivalent Li(4), one Co(5), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(5), two equivalent Li(9), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(16)Li4Co2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the eleventh O site, O(11) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, and edges with two equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the twelfth O site, O(12) is bonded to one Li(4), two equivalent Li(6), one Mn(2), and two equivalent Co(5) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, and edges with two equivalent O(12)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the thirteenth O site, O(13) is bonded to one Li(5), two equivalent Li(7), two equivalent Mn(1), and one Co(4) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fourteenth O site, O(14) is bonded to one Li(6), two equivalent Li(3), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifteenth O site, O(15) is bonded to one Li(7), two equivalent Li(8), one Co(3), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the sixteenth O site, O(16) is bonded to one Li(8), one Li(9), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(15)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(16)Li4Co2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.634 _cell_length_b 10.634 _cell_length_c 10.241 _cell_angle_alpha 67.117 _cell_angle_beta 67.117 _cell_angle_gamma 15.670 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 287.701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.623 0.623 0.815 1.0 Li Li1 1 0.883 0.883 0.429 1.0 Li Li2 1 0.115 0.115 0.080 1.0 Li Li3 1 0.123 0.123 0.568 1.0 Li Li4 1 0.382 0.382 0.189 1.0 Li Li5 1 0.620 0.620 0.318 1.0 Li Li6 1 0.877 0.877 0.933 1.0 Li Li7 1 0.380 0.380 0.675 1.0 Li Li8 1 0.498 0.498 0.251 1.0 Mn Mn9 1 0.998 0.998 0.008 1.0 Mn Mn10 1 0.250 0.250 0.124 1.0 Co Co11 1 0.249 0.249 0.628 1.0 Co Co12 1 0.748 0.748 0.871 1.0 Co Co13 1 0.004 0.004 0.478 1.0 Co Co14 1 0.499 0.499 0.745 1.0 Co Co15 1 0.752 0.752 0.376 1.0 O O16 1 0.556 0.556 0.026 1.0 O O17 1 0.808 0.808 0.659 1.0 O O18 1 0.062 0.062 0.292 1.0 O O19 1 0.054 0.054 0.793 1.0 O O20 1 0.306 0.306 0.406 1.0 O O21 1 0.558 0.558 0.536 1.0 O O22 1 0.807 0.807 0.147 1.0 O O23 1 0.303 0.303 0.920 1.0 O O24 1 0.692 0.692 0.593 1.0 O O25 1 0.942 0.942 0.200 1.0 O O26 1 0.190 0.190 0.845 1.0 O O27 1 0.201 0.201 0.332 1.0 O O28 1 0.444 0.444 0.970 1.0 O O29 1 0.693 0.693 0.103 1.0 O O30 1 0.941 0.941 0.721 1.0 O O31 1 0.443 0.443 0.471 1.0 [/CIF]

NdCo1

C2/m

monoclinic

NdCo1 crystallizes in the monoclinic C2/m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one Co(1) and six equivalent Co(2) atoms. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to three equivalent Co(1) and six equivalent Co(2) atoms. In the third Nd site, Nd(3) is bonded in a distorted square co-planar geometry to four equivalent Co(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Nd(1), six equivalent Nd(2), and four equivalent Co(2) atoms to form edge-sharing CoNd8Co4 cuboctahedra. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to one Nd(3), three equivalent Nd(1), three equivalent Nd(2), one Co(1), and one Co(2) atom.

NdCo1 crystallizes in the monoclinic C2/m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one Co(1) and six equivalent Co(2) atoms. The Nd(1)-Co(1) bond length is 3.18 Å. There are a spread of Nd(1)-Co(2) bond distances ranging from 3.02-3.19 Å. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to three equivalent Co(1) and six equivalent Co(2) atoms. There are two shorter (3.34 Å) and one longer (3.40 Å) Nd(2)-Co(1) bond length. There are a spread of Nd(2)-Co(2) bond distances ranging from 2.91-3.33 Å. In the third Nd site, Nd(3) is bonded in a distorted square co-planar geometry to four equivalent Co(2) atoms. All Nd(3)-Co(2) bond lengths are 2.74 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Nd(1), six equivalent Nd(2), and four equivalent Co(2) atoms to form edge-sharing CoNd8Co4 cuboctahedra. All Co(1)-Co(2) bond lengths are 2.38 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to one Nd(3), three equivalent Nd(1), three equivalent Nd(2), one Co(1), and one Co(2) atom. The Co(2)-Co(2) bond length is 2.42 Å.

[CIF] data_NdCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.794 _cell_length_b 5.717 _cell_length_c 7.416 _cell_angle_alpha 89.282 _cell_angle_beta 90.000 _cell_angle_gamma 59.552 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCo _chemical_formula_sum 'Nd5 Co5' _cell_volume 211.748 _cell_formula_units_Z 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.663 0.675 0.873 1.0 Nd Nd1 1 0.337 0.325 0.127 1.0 Nd Nd2 1 0.840 0.320 0.428 1.0 Nd Nd3 1 0.160 0.680 0.572 1.0 Nd Nd4 1 0.000 0.000 0.000 1.0 Co Co5 1 0.500 0.000 0.500 1.0 Co Co6 1 0.609 0.201 0.739 1.0 Co Co7 1 0.810 0.799 0.261 1.0 Co Co8 1 0.391 0.799 0.261 1.0 Co Co9 1 0.190 0.201 0.739 1.0 [/CIF]

Tl6Cl4S

P4/mnc

tetragonal

Tl6Cl4S crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one S(1) and two equivalent Cl(1) atoms. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent Cl(1) atoms. S(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. Cl(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Tl(2) atoms.

Tl6Cl4S crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one S(1) and two equivalent Cl(1) atoms. The Tl(1)-S(1) bond length is 2.92 Å. Both Tl(1)-Cl(1) bond lengths are 3.23 Å. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent Cl(1) atoms. The Tl(2)-S(1) bond length is 2.83 Å. All Tl(2)-Cl(1) bond lengths are 3.19 Å. S(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. Cl(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Tl(2) atoms.

[CIF] data_Tl6SCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.513 _cell_length_b 8.513 _cell_length_c 9.271 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl6SCl4 _chemical_formula_sum 'Tl12 S2 Cl8' _cell_volume 671.856 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.676 0.889 0.500 1.0 Tl Tl1 1 0.324 0.111 0.500 1.0 Tl Tl2 1 0.611 0.824 0.000 1.0 Tl Tl3 1 0.111 0.676 0.500 1.0 Tl Tl4 1 0.889 0.324 0.500 1.0 Tl Tl5 1 0.176 0.611 0.000 1.0 Tl Tl6 1 0.824 0.389 0.000 1.0 Tl Tl7 1 0.389 0.176 0.000 1.0 Tl Tl8 1 0.000 0.000 0.806 1.0 Tl Tl9 1 0.500 0.500 0.694 1.0 Tl Tl10 1 0.000 0.000 0.194 1.0 Tl Tl11 1 0.500 0.500 0.306 1.0 S S12 1 0.000 0.000 0.500 1.0 S S13 1 0.500 0.500 0.000 1.0 Cl Cl14 1 0.172 0.328 0.750 1.0 Cl Cl15 1 0.672 0.172 0.750 1.0 Cl Cl16 1 0.328 0.828 0.750 1.0 Cl Cl17 1 0.828 0.672 0.750 1.0 Cl Cl18 1 0.828 0.672 0.250 1.0 Cl Cl19 1 0.328 0.828 0.250 1.0 Cl Cl20 1 0.672 0.172 0.250 1.0 Cl Cl21 1 0.172 0.328 0.250 1.0 [/CIF]

Li4TiCo5O12

P1

triclinic

Li4TiCo5O12 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(15), one O(2), one O(21), one O(23), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and a faceface with one Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(16), one O(22), one O(24), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and a faceface with one Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-47°. In the third Li site, Li(3) is bonded to one O(13), one O(17), one O(19), one O(3), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and a faceface with one Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. In the fourth Li site, Li(4) is bonded to one O(10), one O(14), one O(18), one O(20), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and a faceface with one Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(15), one O(21), one O(23), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and a faceface with one Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), one O(2), one O(22), one O(24), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and a faceface with one Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the seventh Li site, Li(7) is bonded to one O(13), one O(17), one O(19), one O(4), one O(5), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and a faceface with one Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the eighth Li site, Li(8) is bonded to one O(10), one O(14), one O(18), one O(20), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and a faceface with one Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(13), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Ti site, Ti(2) is bonded to one O(12), one O(14), one O(15), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are ten inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(17), one O(19), one O(21), one O(23), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Co site, Co(2) is bonded to one O(18), one O(2), one O(20), one O(22), one O(24), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Co(10)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Co site, Co(3) is bonded to one O(17), one O(19), one O(2), one O(21), one O(23), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the fourth Co site, Co(4) is bonded to one O(1), one O(18), one O(20), one O(22), one O(24), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the fifth Co site, Co(5) is bonded to one O(12), one O(13), one O(16), one O(5), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Co(7)O6 octahedra, a faceface with one Li(6)O6 octahedra, and a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(14), one O(15), one O(6), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(8)O6 octahedra, a faceface with one Li(5)O6 octahedra, and a faceface with one Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the seventh Co site, Co(7) is bonded to one O(12), one O(13), one O(16), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, a faceface with one Li(2)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the eighth Co site, Co(8) is bonded to one O(10), one O(11), one O(14), one O(15), one O(5), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, a faceface with one Li(1)O6 octahedra, and a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the ninth Co site, Co(9) is bonded to one O(1), one O(18), one O(19), one O(22), one O(23), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the tenth Co site, Co(10) is bonded to one O(17), one O(2), one O(20), one O(21), one O(24), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(5), one Co(1), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, and an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(6), one Co(10), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, and an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(3), one Li(8), one Co(10), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, and an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(4), one Li(7), one Co(1), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, and an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(7), one Ti(2), one Co(5), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(4)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Li(3), one Li(8), one Ti(1), one Co(6), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(6), one Ti(2), one Co(5), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(5), one Ti(1), one Co(6), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(3), one Li(7), one Ti(2), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(19)Li2Co3 square pyramids, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(13)Li2TiCo2 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Li(4), one Li(8), one Ti(1), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(20)Li2Co3 square pyramids, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(14)Li2TiCo2 trigonal bipyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(5), one Ti(1), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(23)Li2Co3 square pyramids, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(15)Li2TiCo2 trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Li(2), one Li(6), one Ti(2), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(24)Li2Co3 square pyramids, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(16)Li2TiCo2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(7), one Ti(1), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(17)Li2Co3 square pyramids, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(9)Li2TiCo2 trigonal bipyramids. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(8), one Ti(2), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(18)Li2Co3 square pyramids, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(10)Li2TiCo2 trigonal bipyramids. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(5), one Ti(2), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(21)Li2Co3 square pyramids, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(11)Li2TiCo2 trigonal bipyramids. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(6), one Ti(1), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(22)Li2Co3 square pyramids, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(12)Li2TiCo2 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(7), one Co(1), one Co(10), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(13)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(19)Li2Co3 square pyramids, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(4), one Li(8), one Co(2), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(14)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(20)Li2Co3 square pyramids, and an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(7), one Co(1), one Co(3), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(9)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(17)Li2Co3 square pyramids, and an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid. In the twentieth O site, O(20) is bonded to one Li(4), one Li(8), one Co(10), one Co(2), and one Co(4) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(10)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(18)Li2Co3 square pyramids, and an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid. In the twenty-first O site, O(21) is bonded to one Li(1), one Li(5), one Co(1), one Co(10), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(15)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, edges with two equivalent O(23)Li2Co3 square pyramids, and an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid. In the twenty-second O site, O(22) is bonded to one Li(2), one Li(6), one Co(2), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(16)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(24)Li2Co3 square pyramids, and an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid. In the twenty-third O site, O(23) is bonded to one Li(1), one Li(5), one Co(1), one Co(3), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(11)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(21)Li2Co3 square pyramids, and an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid. In the twenty-fourth O site, O(24) is bonded to one Li(2), one Li(6), one Co(10), one Co(2), and one Co(4) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(12)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, edges with two equivalent O(22)Li2Co3 square pyramids, and an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid.

Li4TiCo5O12 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(15), one O(2), one O(21), one O(23), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and a faceface with one Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. The Li(1)-O(11) bond length is 2.20 Å. The Li(1)-O(15) bond length is 2.17 Å. The Li(1)-O(2) bond length is 2.13 Å. The Li(1)-O(21) bond length is 2.18 Å. The Li(1)-O(23) bond length is 2.15 Å. The Li(1)-O(7) bond length is 2.14 Å. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(16), one O(22), one O(24), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and a faceface with one Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-47°. The Li(2)-O(1) bond length is 2.14 Å. The Li(2)-O(12) bond length is 2.14 Å. The Li(2)-O(16) bond length is 2.14 Å. The Li(2)-O(22) bond length is 2.19 Å. The Li(2)-O(24) bond length is 2.14 Å. The Li(2)-O(8) bond length is 2.20 Å. In the third Li site, Li(3) is bonded to one O(13), one O(17), one O(19), one O(3), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and a faceface with one Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. The Li(3)-O(13) bond length is 2.14 Å. The Li(3)-O(17) bond length is 2.19 Å. The Li(3)-O(19) bond length is 2.14 Å. The Li(3)-O(3) bond length is 2.13 Å. The Li(3)-O(6) bond length is 2.19 Å. The Li(3)-O(9) bond length is 2.15 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(14), one O(18), one O(20), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and a faceface with one Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. The Li(4)-O(10) bond length is 2.18 Å. The Li(4)-O(14) bond length is 2.16 Å. The Li(4)-O(18) bond length is 2.18 Å. The Li(4)-O(20) bond length is 2.15 Å. The Li(4)-O(4) bond length is 2.14 Å. The Li(4)-O(5) bond length is 2.15 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(15), one O(21), one O(23), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and a faceface with one Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. The Li(5)-O(1) bond length is 2.16 Å. The Li(5)-O(11) bond length is 2.15 Å. The Li(5)-O(15) bond length is 2.19 Å. The Li(5)-O(21) bond length is 2.14 Å. The Li(5)-O(23) bond length is 2.17 Å. The Li(5)-O(8) bond length is 2.19 Å. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), one O(2), one O(22), one O(24), and one O(7) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and a faceface with one Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. The Li(6)-O(12) bond length is 2.21 Å. The Li(6)-O(16) bond length is 2.26 Å. The Li(6)-O(2) bond length is 2.12 Å. The Li(6)-O(22) bond length is 2.12 Å. The Li(6)-O(24) bond length is 2.15 Å. The Li(6)-O(7) bond length is 2.24 Å. In the seventh Li site, Li(7) is bonded to one O(13), one O(17), one O(19), one O(4), one O(5), and one O(9) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and a faceface with one Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. The Li(7)-O(13) bond length is 2.25 Å. The Li(7)-O(17) bond length is 2.12 Å. The Li(7)-O(19) bond length is 2.16 Å. The Li(7)-O(4) bond length is 2.13 Å. The Li(7)-O(5) bond length is 2.25 Å. The Li(7)-O(9) bond length is 2.20 Å. In the eighth Li site, Li(8) is bonded to one O(10), one O(14), one O(18), one O(20), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and a faceface with one Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. The Li(8)-O(10) bond length is 2.15 Å. The Li(8)-O(14) bond length is 2.21 Å. The Li(8)-O(18) bond length is 2.14 Å. The Li(8)-O(20) bond length is 2.16 Å. The Li(8)-O(3) bond length is 2.15 Å. The Li(8)-O(6) bond length is 2.19 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(13), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. The Ti(1)-O(10) bond length is 1.96 Å. The Ti(1)-O(11) bond length is 1.97 Å. The Ti(1)-O(13) bond length is 2.00 Å. The Ti(1)-O(16) bond length is 2.00 Å. The Ti(1)-O(6) bond length is 1.99 Å. The Ti(1)-O(8) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(12), one O(14), one O(15), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. The Ti(2)-O(12) bond length is 1.98 Å. The Ti(2)-O(14) bond length is 1.99 Å. The Ti(2)-O(15) bond length is 1.99 Å. The Ti(2)-O(5) bond length is 1.99 Å. The Ti(2)-O(7) bond length is 1.99 Å. The Ti(2)-O(9) bond length is 1.98 Å. There are ten inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(17), one O(19), one O(21), one O(23), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. The Co(1)-O(1) bond length is 1.94 Å. The Co(1)-O(17) bond length is 1.91 Å. The Co(1)-O(19) bond length is 1.94 Å. The Co(1)-O(21) bond length is 1.91 Å. The Co(1)-O(23) bond length is 1.94 Å. The Co(1)-O(4) bond length is 1.94 Å. In the second Co site, Co(2) is bonded to one O(18), one O(2), one O(20), one O(22), one O(24), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Co(10)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. The Co(2)-O(18) bond length is 1.91 Å. The Co(2)-O(2) bond length is 1.94 Å. The Co(2)-O(20) bond length is 1.94 Å. The Co(2)-O(22) bond length is 1.91 Å. The Co(2)-O(24) bond length is 1.94 Å. The Co(2)-O(3) bond length is 1.94 Å. In the third Co site, Co(3) is bonded to one O(17), one O(19), one O(2), one O(21), one O(23), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. The Co(3)-O(17) bond length is 1.92 Å. The Co(3)-O(19) bond length is 1.88 Å. The Co(3)-O(2) bond length is 1.91 Å. The Co(3)-O(21) bond length is 1.92 Å. The Co(3)-O(23) bond length is 1.89 Å. The Co(3)-O(3) bond length is 1.91 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(18), one O(20), one O(22), one O(24), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. The Co(4)-O(1) bond length is 1.91 Å. The Co(4)-O(18) bond length is 1.92 Å. The Co(4)-O(20) bond length is 1.89 Å. The Co(4)-O(22) bond length is 1.92 Å. The Co(4)-O(24) bond length is 1.89 Å. The Co(4)-O(4) bond length is 1.91 Å. In the fifth Co site, Co(5) is bonded to one O(12), one O(13), one O(16), one O(5), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Co(7)O6 octahedra, a faceface with one Li(6)O6 octahedra, and a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Co(5)-O(12) bond length is 2.02 Å. The Co(5)-O(13) bond length is 1.97 Å. The Co(5)-O(16) bond length is 1.96 Å. The Co(5)-O(5) bond length is 1.99 Å. The Co(5)-O(7) bond length is 2.00 Å. The Co(5)-O(9) bond length is 2.02 Å. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(14), one O(15), one O(6), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(8)O6 octahedra, a faceface with one Li(5)O6 octahedra, and a faceface with one Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. The Co(6)-O(10) bond length is 1.94 Å. The Co(6)-O(11) bond length is 1.93 Å. The Co(6)-O(14) bond length is 1.93 Å. The Co(6)-O(15) bond length is 1.93 Å. The Co(6)-O(6) bond length is 1.93 Å. The Co(6)-O(8) bond length is 1.93 Å. In the seventh Co site, Co(7) is bonded to one O(12), one O(13), one O(16), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, a faceface with one Li(2)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. The Co(7)-O(12) bond length is 1.94 Å. The Co(7)-O(13) bond length is 1.93 Å. The Co(7)-O(16) bond length is 1.93 Å. The Co(7)-O(6) bond length is 1.93 Å. The Co(7)-O(8) bond length is 1.93 Å. The Co(7)-O(9) bond length is 1.94 Å. In the eighth Co site, Co(8) is bonded to one O(10), one O(11), one O(14), one O(15), one O(5), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, a faceface with one Li(1)O6 octahedra, and a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. The Co(8)-O(10) bond length is 1.93 Å. The Co(8)-O(11) bond length is 1.93 Å. The Co(8)-O(14) bond length is 1.93 Å. The Co(8)-O(15) bond length is 1.93 Å. The Co(8)-O(5) bond length is 1.92 Å. The Co(8)-O(7) bond length is 1.92 Å. In the ninth Co site, Co(9) is bonded to one O(1), one O(18), one O(19), one O(22), one O(23), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. The Co(9)-O(1) bond length is 1.90 Å. The Co(9)-O(18) bond length is 1.94 Å. The Co(9)-O(19) bond length is 1.94 Å. The Co(9)-O(22) bond length is 1.94 Å. The Co(9)-O(23) bond length is 1.94 Å. The Co(9)-O(4) bond length is 1.91 Å. In the tenth Co site, Co(10) is bonded to one O(17), one O(2), one O(20), one O(21), one O(24), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. The Co(10)-O(17) bond length is 1.94 Å. The Co(10)-O(2) bond length is 1.91 Å. The Co(10)-O(20) bond length is 1.94 Å. The Co(10)-O(21) bond length is 1.94 Å. The Co(10)-O(24) bond length is 1.94 Å. The Co(10)-O(3) bond length is 1.90 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(5), one Co(1), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, and an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(6), one Co(10), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, and an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(3), one Li(8), one Co(10), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, and an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(4), one Li(7), one Co(1), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, and an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(7), one Ti(2), one Co(5), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(4)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Li(3), one Li(8), one Ti(1), one Co(6), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(6), one Ti(2), one Co(5), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(5), one Ti(1), one Co(6), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, and an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(3), one Li(7), one Ti(2), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(19)Li2Co3 square pyramids, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(13)Li2TiCo2 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Li(4), one Li(8), one Ti(1), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(20)Li2Co3 square pyramids, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(14)Li2TiCo2 trigonal bipyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(5), one Ti(1), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(23)Li2Co3 square pyramids, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(15)Li2TiCo2 trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Li(2), one Li(6), one Ti(2), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(24)Li2Co3 square pyramids, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(16)Li2TiCo2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(7), one Ti(1), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(17)Li2Co3 square pyramids, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(16)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(9)Li2TiCo2 trigonal bipyramids. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(8), one Ti(2), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, corners with two equivalent O(18)Li2Co3 square pyramids, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(15)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(10)Li2TiCo2 trigonal bipyramids. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(5), one Ti(2), one Co(6), and one Co(8) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(21)Li2Co3 square pyramids, a cornercorner with one O(12)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(14)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(9)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(5)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(11)Li2TiCo2 trigonal bipyramids. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(6), one Ti(1), one Co(5), and one Co(7) atom to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, corners with two equivalent O(22)Li2Co3 square pyramids, a cornercorner with one O(10)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(11)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(13)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(6)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(7)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(8)Li2TiCo2 trigonal bipyramid, an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid, and edges with two equivalent O(12)Li2TiCo2 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(7), one Co(1), one Co(10), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(13)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(19)Li2Co3 square pyramids, and an edgeedge with one O(9)Li2TiCo2 trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(4), one Li(8), one Co(2), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(14)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(20)Li2Co3 square pyramids, and an edgeedge with one O(10)Li2TiCo2 trigonal bipyramid. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(7), one Co(1), one Co(3), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(9)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(21)Li2Co3 square pyramid, an edgeedge with one O(23)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(17)Li2Co3 square pyramids, and an edgeedge with one O(13)Li2TiCo2 trigonal bipyramid. In the twentieth O site, O(20) is bonded to one Li(4), one Li(8), one Co(10), one Co(2), and one Co(4) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(5)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(6)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(10)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(22)Li2Co3 square pyramid, an edgeedge with one O(24)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(18)Li2Co3 square pyramids, and an edgeedge with one O(14)Li2TiCo2 trigonal bipyramid. In the twenty-first O site, O(21) is bonded to one Li(1), one Li(5), one Co(1), one Co(10), and one Co(3) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(24)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(15)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, edges with two equivalent O(23)Li2Co3 square pyramids, and an edgeedge with one O(11)Li2TiCo2 trigonal bipyramid. In the twenty-second O site, O(22) is bonded to one Li(2), one Li(6), one Co(2), one Co(4), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(23)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(16)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(24)Li2Co3 square pyramids, and an edgeedge with one O(12)Li2TiCo2 trigonal bipyramid. In the twenty-third O site, O(23) is bonded to one Li(1), one Li(5), one Co(1), one Co(3), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(18)Li2Co3 square pyramid, a cornercorner with one O(19)Li2Co3 square pyramid, a cornercorner with one O(22)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(11)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(17)Li2Co3 square pyramid, an edgeedge with one O(19)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(4)Li2Co3 square pyramid, edges with two equivalent O(21)Li2Co3 square pyramids, and an edgeedge with one O(15)Li2TiCo2 trigonal bipyramid. In the twenty-fourth O site, O(24) is bonded to one Li(2), one Li(6), one Co(10), one Co(2), and one Co(4) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(17)Li2Co3 square pyramid, a cornercorner with one O(2)Li2Co3 square pyramid, a cornercorner with one O(20)Li2Co3 square pyramid, a cornercorner with one O(21)Li2Co3 square pyramid, a cornercorner with one O(4)Li2Co3 square pyramid, a cornercorner with one O(7)Li2TiCo2 trigonal bipyramid, a cornercorner with one O(8)Li2TiCo2 trigonal bipyramid, corners with two equivalent O(12)Li2TiCo2 trigonal bipyramids, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(18)Li2Co3 square pyramid, an edgeedge with one O(2)Li2Co3 square pyramid, an edgeedge with one O(20)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, edges with two equivalent O(22)Li2Co3 square pyramids, and an edgeedge with one O(16)Li2TiCo2 trigonal bipyramid.

[CIF] data_Li4TiCo5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.922 _cell_length_b 4.923 _cell_length_c 9.995 _cell_angle_alpha 94.680 _cell_angle_beta 94.630 _cell_angle_gamma 119.934 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4TiCo5O12 _chemical_formula_sum 'Li4 Ti1 Co5 O12' _cell_volume 207.142 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.165 0.835 0.500 1.0 Co Co1 1 0.835 0.165 0.500 1.0 Co Co2 1 0.667 0.332 1.000 1.0 Co Co3 1 0.333 0.667 0.000 1.0 Co Co4 1 0.500 0.501 0.500 1.0 Li Li5 1 0.244 0.576 0.744 1.0 Li Li6 1 0.424 0.756 0.255 1.0 Li Li7 1 0.574 0.241 0.742 1.0 Li Li8 1 0.759 0.427 0.258 1.0 O O9 1 0.202 0.207 0.601 1.0 O O10 1 0.794 0.798 0.398 1.0 O O11 1 0.373 0.379 0.108 1.0 O O12 1 0.621 0.627 0.892 1.0 O O13 1 0.042 0.701 0.110 1.0 O O14 1 0.299 0.957 0.890 1.0 O O15 1 0.693 0.031 0.108 1.0 O O16 1 0.968 0.307 0.892 1.0 O O17 1 0.130 0.470 0.399 1.0 O O18 1 0.477 0.134 0.399 1.0 O O19 1 0.530 0.870 0.601 1.0 O O20 1 0.866 0.523 0.601 1.0 Ti Ti21 1 0.002 0.997 0.000 1.0 [/CIF]

K3TiCl6

P2_1/c

monoclinic

K3TiCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Cl(2), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(1), and two equivalent Cl(3) atoms. In the third K site, K(3) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(2), two equivalent Cl(5), two equivalent Cl(6), and three equivalent Cl(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second Ti site, Ti(2) is bonded in an octahedral geometry to two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Ti(2) atom. In the second Cl site, Cl(6) is bonded in a 5-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Ti(2) atom. In the third Cl site, Cl(1) is bonded in a 5-coordinate geometry to one K(1), one K(3), two equivalent K(2), and one Ti(1) atom. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Ti(1) atom. In the fifth Cl site, Cl(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Ti(1) atom. In the sixth Cl site, Cl(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), three equivalent K(3), and one Ti(2) atom.

K3TiCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(2), and two equivalent Cl(3) atoms. The K(1)-Cl(1) bond length is 3.17 Å. The K(1)-Cl(4) bond length is 3.14 Å. The K(1)-Cl(5) bond length is 3.26 Å. The K(1)-Cl(6) bond length is 3.18 Å. There is one shorter (3.26 Å) and one longer (3.46 Å) K(1)-Cl(2) bond length. There is one shorter (3.12 Å) and one longer (3.14 Å) K(1)-Cl(3) bond length. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Cl(2), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(1), and two equivalent Cl(3) atoms. The K(2)-Cl(2) bond length is 3.09 Å. The K(2)-Cl(4) bond length is 3.61 Å. The K(2)-Cl(5) bond length is 3.26 Å. The K(2)-Cl(6) bond length is 3.01 Å. There is one shorter (3.34 Å) and one longer (3.45 Å) K(2)-Cl(1) bond length. There is one shorter (3.14 Å) and one longer (3.17 Å) K(2)-Cl(3) bond length. In the third K site, K(3) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(2), two equivalent Cl(5), two equivalent Cl(6), and three equivalent Cl(4) atoms. The K(3)-Cl(1) bond length is 3.63 Å. The K(3)-Cl(2) bond length is 3.36 Å. There is one shorter (3.29 Å) and one longer (3.60 Å) K(3)-Cl(5) bond length. There is one shorter (3.19 Å) and one longer (3.57 Å) K(3)-Cl(6) bond length. There are a spread of K(3)-Cl(4) bond distances ranging from 3.20-3.68 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Both Ti(1)-Cl(1) bond lengths are 2.40 Å. Both Ti(1)-Cl(2) bond lengths are 2.46 Å. Both Ti(1)-Cl(3) bond lengths are 2.47 Å. In the second Ti site, Ti(2) is bonded in an octahedral geometry to two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. Both Ti(2)-Cl(4) bond lengths are 2.50 Å. Both Ti(2)-Cl(5) bond lengths are 2.38 Å. Both Ti(2)-Cl(6) bond lengths are 2.44 Å. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Ti(2) atom. In the second Cl site, Cl(6) is bonded in a 5-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Ti(2) atom. In the third Cl site, Cl(1) is bonded in a 5-coordinate geometry to one K(1), one K(3), two equivalent K(2), and one Ti(1) atom. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Ti(1) atom. In the fifth Cl site, Cl(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Ti(1) atom. In the sixth Cl site, Cl(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), three equivalent K(3), and one Ti(2) atom.

[CIF] data_K3TiCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.543 _cell_length_b 12.115 _cell_length_c 12.608 _cell_angle_alpha 71.852 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3TiCl6 _chemical_formula_sum 'K12 Ti4 Cl24' _cell_volume 1094.891 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.430 0.384 0.820 1.0 K K1 1 0.930 0.116 0.180 1.0 K K2 1 0.570 0.616 0.180 1.0 K K3 1 0.070 0.884 0.820 1.0 K K4 1 0.564 0.736 0.816 1.0 K K5 1 0.064 0.764 0.184 1.0 K K6 1 0.436 0.264 0.184 1.0 K K7 1 0.936 0.236 0.816 1.0 K K8 1 0.533 0.861 0.402 1.0 K K9 1 0.033 0.639 0.598 1.0 K K10 1 0.467 0.139 0.598 1.0 K K11 1 0.967 0.361 0.402 1.0 Ti Ti12 1 0.000 0.500 0.000 1.0 Ti Ti13 1 0.500 0.000 0.000 1.0 Ti Ti14 1 0.000 0.000 0.500 1.0 Ti Ti15 1 0.500 0.500 0.500 1.0 Cl Cl16 1 0.201 0.507 0.145 1.0 Cl Cl17 1 0.701 0.993 0.855 1.0 Cl Cl18 1 0.799 0.493 0.855 1.0 Cl Cl19 1 0.299 0.007 0.145 1.0 Cl Cl20 1 0.208 0.603 0.851 1.0 Cl Cl21 1 0.708 0.897 0.149 1.0 Cl Cl22 1 0.792 0.397 0.149 1.0 Cl Cl23 1 0.292 0.103 0.851 1.0 Cl Cl24 1 0.867 0.686 0.999 1.0 Cl Cl25 1 0.367 0.814 0.001 1.0 Cl Cl26 1 0.133 0.314 0.001 1.0 Cl Cl27 1 0.633 0.186 0.999 1.0 Cl Cl28 1 0.274 0.904 0.598 1.0 Cl Cl29 1 0.774 0.596 0.402 1.0 Cl Cl30 1 0.726 0.096 0.402 1.0 Cl Cl31 1 0.226 0.404 0.598 1.0 Cl Cl32 1 0.009 0.878 0.384 1.0 Cl Cl33 1 0.509 0.622 0.616 1.0 Cl Cl34 1 0.991 0.122 0.616 1.0 Cl Cl35 1 0.491 0.378 0.384 1.0 Cl Cl36 1 0.683 0.353 0.631 1.0 Cl Cl37 1 0.183 0.147 0.369 1.0 Cl Cl38 1 0.317 0.647 0.369 1.0 Cl Cl39 1 0.817 0.853 0.631 1.0 [/CIF]

Hf9Re4As

P6_3/mmc

hexagonal

Hf9Re4As crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Re(2), three equivalent Re(1), and one As(1) atom. In the second Hf site, Hf(2) is bonded in a distorted T-shaped geometry to two equivalent Re(1) and one As(1) atom. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Hf(2), six equivalent Hf(1), two equivalent Re(1), and two equivalent Re(2) atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent Re(1)Hf8Re4 cuboctahedra, faces with two equivalent Re(2)Hf6Re6 cuboctahedra, and faces with six equivalent Re(1)Hf8Re4 cuboctahedra. In the second Re site, Re(2) is bonded to six equivalent Hf(1) and six equivalent Re(1) atoms to form ReHf6Re6 cuboctahedra that share faces with two equivalent Re(2)Hf6Re6 cuboctahedra and faces with six equivalent Re(1)Hf8Re4 cuboctahedra. As(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms.

Hf9Re4As crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Re(2), three equivalent Re(1), and one As(1) atom. The Hf(1)-Re(2) bond length is 2.89 Å. There is one shorter (2.84 Å) and two longer (3.02 Å) Hf(1)-Re(1) bond lengths. The Hf(1)-As(1) bond length is 2.72 Å. In the second Hf site, Hf(2) is bonded in a distorted T-shaped geometry to two equivalent Re(1) and one As(1) atom. Both Hf(2)-Re(1) bond lengths are 2.88 Å. The Hf(2)-As(1) bond length is 3.14 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Hf(2), six equivalent Hf(1), two equivalent Re(1), and two equivalent Re(2) atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent Re(1)Hf8Re4 cuboctahedra, faces with two equivalent Re(2)Hf6Re6 cuboctahedra, and faces with six equivalent Re(1)Hf8Re4 cuboctahedra. Both Re(1)-Re(1) bond lengths are 2.85 Å. Both Re(1)-Re(2) bond lengths are 2.70 Å. In the second Re site, Re(2) is bonded to six equivalent Hf(1) and six equivalent Re(1) atoms to form ReHf6Re6 cuboctahedra that share faces with two equivalent Re(2)Hf6Re6 cuboctahedra and faces with six equivalent Re(1)Hf8Re4 cuboctahedra. As(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms.

[CIF] data_Hf9Re4As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.606 _cell_length_b 8.606 _cell_length_c 8.581 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.008 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf9Re4As _chemical_formula_sum 'Hf18 Re8 As2' _cell_volume 550.384 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.808 0.617 0.550 1.0 Hf Hf1 1 0.808 0.192 0.550 1.0 Hf Hf2 1 0.383 0.192 0.550 1.0 Hf Hf3 1 0.192 0.383 0.450 1.0 Hf Hf4 1 0.192 0.808 0.450 1.0 Hf Hf5 1 0.617 0.808 0.450 1.0 Hf Hf6 1 0.192 0.383 0.050 1.0 Hf Hf7 1 0.192 0.808 0.050 1.0 Hf Hf8 1 0.617 0.808 0.050 1.0 Hf Hf9 1 0.808 0.617 0.950 1.0 Hf Hf10 1 0.808 0.192 0.950 1.0 Hf Hf11 1 0.383 0.192 0.950 1.0 Hf Hf12 1 0.456 0.911 0.750 1.0 Hf Hf13 1 0.456 0.544 0.750 1.0 Hf Hf14 1 0.089 0.544 0.750 1.0 Hf Hf15 1 0.544 0.089 0.250 1.0 Hf Hf16 1 0.544 0.456 0.250 1.0 Hf Hf17 1 0.911 0.456 0.250 1.0 Re Re18 1 0.110 0.221 0.750 1.0 Re Re19 1 0.110 0.890 0.750 1.0 Re Re20 1 0.779 0.890 0.750 1.0 Re Re21 1 0.890 0.779 0.250 1.0 Re Re22 1 0.890 0.110 0.250 1.0 Re Re23 1 0.221 0.110 0.250 1.0 Re Re24 1 0.000 0.000 0.500 1.0 Re Re25 1 0.000 0.000 0.000 1.0 As As26 1 0.667 0.333 0.750 1.0 As As27 1 0.333 0.667 0.250 1.0 [/CIF]

Li7Mn4CoO12

P-1

triclinic

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the third Li site, Li(3) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Co(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(3) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with six equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(4), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(5), and one Co(1) atom to form OLi5Co octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li5Co octahedra, and edges with six equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(1)-O(4) bond lengths are 2.14 Å. There are two shorter (2.16 Å) and two longer (2.20 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.16 Å. There is one shorter (2.21 Å) and one longer (2.38 Å) Li(2)-O(2) bond length. There is one shorter (2.01 Å) and one longer (2.06 Å) Li(2)-O(6) bond length. In the third Li site, Li(3) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(3)-O(2) bond length is 2.25 Å. The Li(3)-O(6) bond length is 2.12 Å. There is one shorter (2.07 Å) and one longer (2.31 Å) Li(3)-O(3) bond length. There is one shorter (2.21 Å) and one longer (2.29 Å) Li(3)-O(5) bond length. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(4)-O(1) bond lengths are 2.14 Å. There are two shorter (2.16 Å) and two longer (2.22 Å) Li(4)-O(4) bond lengths. In the fifth Li site, Li(5) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Both Li(5)-O(3) bond lengths are 2.02 Å. There are two shorter (2.06 Å) and two longer (2.26 Å) Li(5)-O(6) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Mn(1)-O(2) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 1.96 Å. There is one shorter (1.97 Å) and one longer (2.30 Å) Mn(1)-O(1) bond length. There is one shorter (1.97 Å) and one longer (2.26 Å) Mn(1)-O(5) bond length. In the second Mn site, Mn(2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(5) bond length is 1.96 Å. There is one shorter (1.95 Å) and one longer (2.21 Å) Mn(2)-O(2) bond length. There is one shorter (1.97 Å) and one longer (2.28 Å) Mn(2)-O(4) bond length. Co(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Co(1)-O(6) bond lengths are 1.79 Å. There are two shorter (1.97 Å) and two longer (2.05 Å) Co(1)-O(3) bond lengths. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(3) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with six equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(4), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(5), and one Co(1) atom to form OLi5Co octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li5Co octahedra, and edges with six equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

[CIF] data_Li7Mn4CoO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.043 _cell_length_b 5.070 _cell_length_c 14.538 _cell_angle_alpha 87.271 _cell_angle_beta 86.686 _cell_angle_gamma 86.445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn4CoO12 _chemical_formula_sum 'Li7 Mn4 Co1 O12' _cell_volume 223.214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.500 1.0 Li Li1 1 0.479 0.332 0.154 1.0 Li Li2 1 0.005 0.155 0.847 1.0 Li Li3 1 0.500 0.000 0.500 1.0 Li Li4 1 0.995 0.845 0.153 1.0 Li Li5 1 0.521 0.668 0.846 1.0 Li Li6 1 0.500 0.000 0.000 1.0 Mn Mn7 1 0.002 0.831 0.670 1.0 Mn Mn8 1 0.998 0.169 0.330 1.0 Mn Mn9 1 0.498 0.669 0.330 1.0 Mn Mn10 1 0.502 0.331 0.670 1.0 Co Co11 1 0.000 0.500 0.000 1.0 O O12 1 0.467 0.656 0.591 1.0 O O13 1 0.977 0.499 0.255 1.0 O O14 1 0.519 0.350 0.928 1.0 O O15 1 0.972 0.156 0.591 1.0 O O16 1 0.471 0.995 0.252 1.0 O O17 1 0.996 0.793 0.926 1.0 O O18 1 0.533 0.344 0.409 1.0 O O19 1 0.004 0.207 0.074 1.0 O O20 1 0.529 0.005 0.748 1.0 O O21 1 0.028 0.844 0.409 1.0 O O22 1 0.481 0.650 0.072 1.0 O O23 1 0.023 0.501 0.745 1.0 [/CIF]

CuAs2O4

P4_2/mbc

tetragonal

CuAs2O4 crystallizes in the tetragonal P4_2/mbc space group. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing CuO6 octahedra. As(1) is bonded in a distorted T-shaped geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent As(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom.

CuAs2O4 crystallizes in the tetragonal P4_2/mbc space group. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing CuO6 octahedra. Both Cu(1)-O(2) bond lengths are 2.61 Å. All Cu(1)-O(1) bond lengths are 1.96 Å. As(1) is bonded in a distorted T-shaped geometry to one O(1) and two equivalent O(2) atoms. The As(1)-O(1) bond length is 1.81 Å. Both As(1)-O(2) bond lengths are 1.85 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent As(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom.

[CIF] data_Cu(AsO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.889 _cell_length_b 8.889 _cell_length_c 5.641 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu(AsO2)2 _chemical_formula_sum 'Cu4 As8 O16' _cell_volume 445.727 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.500 0.000 0.250 1.0 Cu Cu1 1 0.000 0.500 0.750 1.0 Cu Cu2 1 0.500 0.000 0.750 1.0 Cu Cu3 1 0.000 0.500 0.250 1.0 As As4 1 0.843 0.792 0.000 1.0 As As5 1 0.792 0.157 0.500 1.0 As As6 1 0.208 0.843 0.500 1.0 As As7 1 0.157 0.208 0.000 1.0 As As8 1 0.343 0.708 0.000 1.0 As As9 1 0.657 0.292 0.000 1.0 As As10 1 0.708 0.657 0.500 1.0 As As11 1 0.292 0.343 0.500 1.0 O O12 1 0.408 0.878 0.500 1.0 O O13 1 0.592 0.122 0.500 1.0 O O14 1 0.122 0.408 0.000 1.0 O O15 1 0.878 0.592 0.000 1.0 O O16 1 0.378 0.908 0.000 1.0 O O17 1 0.908 0.622 0.500 1.0 O O18 1 0.092 0.378 0.500 1.0 O O19 1 0.622 0.092 0.000 1.0 O O20 1 0.208 0.708 0.750 1.0 O O21 1 0.708 0.792 0.250 1.0 O O22 1 0.292 0.208 0.250 1.0 O O23 1 0.792 0.292 0.750 1.0 O O24 1 0.208 0.708 0.250 1.0 O O25 1 0.708 0.792 0.750 1.0 O O26 1 0.292 0.208 0.750 1.0 O O27 1 0.792 0.292 0.250 1.0 [/CIF]

LaCr2ZnO6

Pmn2_1

orthorhombic

LaCr2ZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-37°. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one La(1), two equivalent Cr(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent Cr(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent La(1), two equivalent Cr(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), two equivalent Cr(1), and one Zn(1) atom.

LaCr2ZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. The La(1)-O(1) bond length is 2.34 Å. The La(1)-O(4) bond length is 2.48 Å. Both La(1)-O(2) bond lengths are 2.38 Å. There are two shorter (2.67 Å) and two longer (2.73 Å) La(1)-O(3) bond lengths. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-37°. The Cr(1)-O(1) bond length is 2.00 Å. The Cr(1)-O(4) bond length is 2.07 Å. There is one shorter (1.89 Å) and one longer (1.98 Å) Cr(1)-O(2) bond length. There is one shorter (1.95 Å) and one longer (2.09 Å) Cr(1)-O(3) bond length. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Zn(1)-O(1) bond length is 2.30 Å. The Zn(1)-O(4) bond length is 2.06 Å. Both Zn(1)-O(2) bond lengths are 2.53 Å. Both Zn(1)-O(3) bond lengths are 2.16 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one La(1), two equivalent Cr(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent Cr(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent La(1), two equivalent Cr(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), two equivalent Cr(1), and one Zn(1) atom.

[CIF] data_LaZnCr2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.333 _cell_length_b 5.404 _cell_length_c 7.796 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZnCr2O6 _chemical_formula_sum 'La2 Zn2 Cr4 O12' _cell_volume 224.679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.005 0.713 0.000 1.0 La La1 1 0.505 0.287 0.500 1.0 Zn Zn2 1 0.492 0.222 0.000 1.0 Zn Zn3 1 0.992 0.778 0.500 1.0 Cr Cr4 1 0.497 0.755 0.249 1.0 Cr Cr5 1 0.997 0.245 0.749 1.0 Cr Cr6 1 0.497 0.755 0.751 1.0 Cr Cr7 1 0.997 0.245 0.251 1.0 O O8 1 0.077 0.196 0.500 1.0 O O9 1 0.223 0.965 0.800 1.0 O O10 1 0.223 0.965 0.200 1.0 O O11 1 0.318 0.449 0.806 1.0 O O12 1 0.318 0.449 0.194 1.0 O O13 1 0.375 0.728 0.500 1.0 O O14 1 0.577 0.804 0.000 1.0 O O15 1 0.723 0.035 0.300 1.0 O O16 1 0.723 0.035 0.700 1.0 O O17 1 0.818 0.551 0.306 1.0 O O18 1 0.818 0.551 0.694 1.0 O O19 1 0.875 0.272 0.000 1.0 [/CIF]

MgMn2Zn2O6

R-3

trigonal

MgMn2Zn2O6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with six equivalent Mn(1)O6 octahedra, and faces with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with nine equivalent Zn(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Mn(1)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. O(1) is bonded to one Mg(1), two equivalent Mn(1), and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OMgMn2Zn2 trigonal bipyramids.

MgMn2Zn2O6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with six equivalent Mn(1)O6 octahedra, and faces with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Mg(1)-O(1) bond lengths are 2.07 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with nine equivalent Zn(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are three shorter (2.03 Å) and three longer (2.18 Å) Mn(1)-O(1) bond lengths. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Mn(1)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are three shorter (2.10 Å) and three longer (2.25 Å) Zn(1)-O(1) bond lengths. O(1) is bonded to one Mg(1), two equivalent Mn(1), and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OMgMn2Zn2 trigonal bipyramids.

[CIF] data_MgMn2Zn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.886 _cell_length_b 5.886 _cell_length_c 5.886 _cell_angle_alpha 52.437 _cell_angle_beta 52.437 _cell_angle_gamma 52.437 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn2Zn2O6 _chemical_formula_sum 'Mg1 Mn2 Zn2 O6' _cell_volume 118.562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.352 0.352 0.352 1.0 Mn Mn2 1 0.648 0.648 0.648 1.0 Zn Zn3 1 0.171 0.171 0.171 1.0 Zn Zn4 1 0.829 0.829 0.829 1.0 O O5 1 0.051 0.758 0.419 1.0 O O6 1 0.419 0.051 0.758 1.0 O O7 1 0.758 0.419 0.051 1.0 O O8 1 0.242 0.581 0.949 1.0 O O9 1 0.581 0.949 0.242 1.0 O O10 1 0.949 0.242 0.581 1.0 [/CIF]

Na2NiCPO7

P1

triclinic

Na2NiCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(13), one O(4), one O(6), and two equivalent O(8) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(2), one O(3), one O(5), and two equivalent O(7) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(6), and two equivalent O(10) atoms. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(15), one O(18), one O(21), one O(23), one O(26), and one O(28) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(22), one O(24), one O(25), and one O(28) atom. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(23), one O(26), one O(27), and two equivalent O(20) atoms. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(4), one O(6), and two equivalent O(27) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(16), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(13), one O(18), one O(20), one O(21), one O(23), and one O(26) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(17), one O(19), one O(22), one O(24), and one O(25) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(18), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), and one C(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(8), one Ni(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal geometry to one Na(2), one Na(3), one Ni(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Na(8), one Ni(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Na(4), one Ni(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(3), one Ni(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Ni(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Na(7), one Ni(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(6), one Ni(4), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(7), one Ni(3), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Na(8), one Ni(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Na(8), two equivalent Na(7), one Ni(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(5), one Ni(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(6), one Ni(4), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal pyramidal geometry to one Na(5), one Na(7), one Ni(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Na(6), one Ni(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(6), one Ni(4), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(5), one Na(7), one Ni(3), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(7), two equivalent Na(8), and one C(2) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), and one C(1) atom.

Na2NiCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(13), one O(4), one O(6), and two equivalent O(8) atoms. The Na(1)-O(1) bond length is 2.32 Å. The Na(1)-O(12) bond length is 2.35 Å. The Na(1)-O(13) bond length is 2.50 Å. The Na(1)-O(4) bond length is 2.60 Å. The Na(1)-O(6) bond length is 2.37 Å. There is one shorter (2.44 Å) and one longer (2.90 Å) Na(1)-O(8) bond length. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(9) atom. The Na(2)-O(1) bond length is 2.31 Å. The Na(2)-O(11) bond length is 2.36 Å. The Na(2)-O(13) bond length is 2.58 Å. The Na(2)-O(3) bond length is 2.53 Å. The Na(2)-O(5) bond length is 2.35 Å. The Na(2)-O(9) bond length is 2.44 Å. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(2), one O(3), one O(5), and two equivalent O(7) atoms. The Na(3)-O(11) bond length is 2.34 Å. The Na(3)-O(14) bond length is 2.55 Å. The Na(3)-O(2) bond length is 2.30 Å. The Na(3)-O(3) bond length is 2.55 Å. The Na(3)-O(5) bond length is 2.35 Å. There is one shorter (2.44 Å) and one longer (2.93 Å) Na(3)-O(7) bond length. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(6), and two equivalent O(10) atoms. The Na(4)-O(12) bond length is 2.33 Å. The Na(4)-O(14) bond length is 2.48 Å. The Na(4)-O(2) bond length is 2.32 Å. The Na(4)-O(4) bond length is 2.67 Å. The Na(4)-O(6) bond length is 2.37 Å. There is one shorter (2.42 Å) and one longer (2.92 Å) Na(4)-O(10) bond length. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(15), one O(18), one O(21), one O(23), one O(26), and one O(28) atom. The Na(5)-O(15) bond length is 2.55 Å. The Na(5)-O(18) bond length is 2.37 Å. The Na(5)-O(21) bond length is 2.43 Å. The Na(5)-O(23) bond length is 2.35 Å. The Na(5)-O(26) bond length is 2.57 Å. The Na(5)-O(28) bond length is 2.30 Å. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(22), one O(24), one O(25), and one O(28) atom. The Na(6)-O(15) bond length is 2.62 Å. The Na(6)-O(17) bond length is 2.33 Å. The Na(6)-O(22) bond length is 2.44 Å. The Na(6)-O(24) bond length is 2.31 Å. The Na(6)-O(25) bond length is 2.49 Å. The Na(6)-O(28) bond length is 2.32 Å. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(23), one O(26), one O(27), and two equivalent O(20) atoms. The Na(7)-O(16) bond length is 2.40 Å. The Na(7)-O(18) bond length is 2.35 Å. The Na(7)-O(23) bond length is 2.44 Å. The Na(7)-O(26) bond length is 2.69 Å. The Na(7)-O(27) bond length is 2.27 Å. There is one shorter (2.44 Å) and one longer (2.84 Å) Na(7)-O(20) bond length. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(4), one O(6), and two equivalent O(27) atoms. The Na(8)-O(19) bond length is 2.33 Å. The Na(8)-O(20) bond length is 2.50 Å. The Na(8)-O(4) bond length is 2.37 Å. The Na(8)-O(6) bond length is 2.87 Å. There is one shorter (2.43 Å) and one longer (2.79 Å) Na(8)-O(27) bond length. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ni(1)-O(11) bond length is 2.03 Å. The Ni(1)-O(15) bond length is 2.00 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(5) bond length is 2.13 Å. The Ni(1)-O(7) bond length is 2.07 Å. The Ni(1)-O(9) bond length is 2.06 Å. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(16), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Ni(2)-O(10) bond length is 2.07 Å. The Ni(2)-O(12) bond length is 2.01 Å. The Ni(2)-O(16) bond length is 1.97 Å. The Ni(2)-O(4) bond length is 2.12 Å. The Ni(2)-O(6) bond length is 2.10 Å. The Ni(2)-O(8) bond length is 2.08 Å. In the third Ni site, Ni(3) is bonded to one O(13), one O(18), one O(20), one O(21), one O(23), and one O(26) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ni(3)-O(13) bond length is 2.00 Å. The Ni(3)-O(18) bond length is 2.03 Å. The Ni(3)-O(20) bond length is 2.11 Å. The Ni(3)-O(21) bond length is 2.08 Å. The Ni(3)-O(23) bond length is 2.12 Å. The Ni(3)-O(26) bond length is 2.06 Å. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(17), one O(19), one O(22), one O(24), and one O(25) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ni(4)-O(14) bond length is 2.04 Å. The Ni(4)-O(17) bond length is 1.99 Å. The Ni(4)-O(19) bond length is 2.02 Å. The Ni(4)-O(22) bond length is 2.08 Å. The Ni(4)-O(24) bond length is 2.11 Å. The Ni(4)-O(25) bond length is 2.14 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(5) atom. The C(1)-O(28) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.30 Å. The C(1)-O(5) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(4), and one O(6) atom. The C(2)-O(27) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.31 Å. The C(2)-O(6) bond length is 1.31 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. The C(3)-O(2) bond length is 1.26 Å. The C(3)-O(24) bond length is 1.30 Å. The C(3)-O(25) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(23) bond length is 1.30 Å. The C(4)-O(26) bond length is 1.30 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(18), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. The P(1)-O(13) bond length is 1.58 Å. The P(1)-O(18) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(14) bond length is 1.57 Å. The P(2)-O(17) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(15) bond length is 1.58 Å. The P(3)-O(21) bond length is 1.55 Å. The P(3)-O(22) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-48°. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.56 Å. The P(4)-O(19) bond length is 1.54 Å. The P(4)-O(20) bond length is 1.56 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), and one C(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(8), one Ni(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal geometry to one Na(2), one Na(3), one Ni(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Na(8), one Ni(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Na(4), one Ni(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(3), one Ni(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Ni(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Na(7), one Ni(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(6), one Ni(4), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(7), one Ni(3), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Na(8), one Ni(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Na(8), two equivalent Na(7), one Ni(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(5), one Ni(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(6), one Ni(4), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal pyramidal geometry to one Na(5), one Na(7), one Ni(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Na(6), one Ni(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(6), one Ni(4), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(5), one Na(7), one Ni(3), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(7), two equivalent Na(8), and one C(2) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), and one C(1) atom.

[CIF] data_Na2NiPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.925 _cell_length_b 5.162 _cell_length_c 13.175 _cell_angle_alpha 90.132 _cell_angle_beta 90.444 _cell_angle_gamma 88.608 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2NiPCO7 _chemical_formula_sum 'Na8 Ni4 P4 C4 O28' _cell_volume 606.762 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.257 0.246 0.006 1.0 Na Na1 1 0.250 0.242 0.244 1.0 Na Na2 1 0.254 0.246 0.505 1.0 Na Na3 1 0.263 0.250 0.743 1.0 Na Na4 1 0.748 0.757 0.257 1.0 Na Na5 1 0.755 0.761 0.500 1.0 Na Na6 1 0.734 0.749 0.987 1.0 Na Na7 1 0.908 0.212 0.858 1.0 Ni Ni8 1 0.353 0.783 0.375 1.0 Ni Ni9 1 0.347 0.782 0.875 1.0 Ni Ni10 1 0.649 0.217 0.125 1.0 Ni Ni11 1 0.652 0.215 0.628 1.0 P P12 1 0.423 0.714 0.125 1.0 P P13 1 0.424 0.718 0.625 1.0 P P14 1 0.578 0.286 0.377 1.0 P P15 1 0.577 0.287 0.875 1.0 C C16 1 0.075 0.719 0.375 1.0 C C17 1 0.071 0.714 0.878 1.0 C C18 1 0.933 0.282 0.623 1.0 C C19 1 0.926 0.284 0.125 1.0 O O20 1 0.065 0.310 0.123 1.0 O O21 1 0.072 0.319 0.625 1.0 O O22 1 0.138 0.944 0.374 1.0 O O23 1 0.127 0.946 0.875 1.0 O O24 1 0.170 0.524 0.374 1.0 O O25 1 0.170 0.522 0.874 1.0 O O26 1 0.326 0.792 0.531 1.0 O O27 1 0.325 0.790 0.032 1.0 O O28 1 0.330 0.791 0.220 1.0 O O29 1 0.328 0.797 0.718 1.0 O O30 1 0.425 0.153 0.375 1.0 O O31 1 0.427 0.143 0.876 1.0 O O32 1 0.453 0.412 0.125 1.0 O O33 1 0.454 0.417 0.625 1.0 O O34 1 0.549 0.588 0.376 1.0 O O35 1 0.538 0.582 0.881 1.0 O O36 1 0.575 0.856 0.623 1.0 O O37 1 0.576 0.849 0.124 1.0 O O38 1 0.672 0.223 0.781 1.0 O O39 1 0.680 0.212 0.967 1.0 O O40 1 0.672 0.209 0.282 1.0 O O41 1 0.673 0.209 0.471 1.0 O O42 1 0.829 0.478 0.126 1.0 O O43 1 0.834 0.470 0.623 1.0 O O44 1 0.876 0.054 0.625 1.0 O O45 1 0.863 0.058 0.125 1.0 O O46 1 0.932 0.676 0.883 1.0 O O47 1 0.935 0.694 0.376 1.0 [/CIF]

Li2Mn7O12

P2_1

monoclinic

Li2Mn7O12 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra, and edges with three equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the third Mn site, Mn(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi2Mn3 square pyramids that share a cornercorner with one O(8)Li2Mn3 square pyramid, a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids, corners with two equivalent O(2)LiMn4 square pyramids, an edgeedge with one O(12)Li2Mn3 square pyramid, an edgeedge with one O(10)LiMn4 square pyramid, and edges with two equivalent O(8)Li2Mn3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom to form OLiMn4 square pyramids that share a cornercorner with one O(12)Li2Mn3 square pyramid, a cornercorner with one O(10)LiMn4 square pyramid, corners with two equivalent O(1)Li2Mn3 square pyramids, corners with two equivalent O(11)LiMn4 square pyramids, an edgeedge with one O(8)Li2Mn3 square pyramid, an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(10)LiMn4 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(5), one Mn(6), and one Mn(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(5), one Mn(6), and one Mn(7) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(7) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi2Mn3 square pyramids that share a cornercorner with one O(1)Li2Mn3 square pyramid, a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(10)LiMn4 square pyramids, an edgeedge with one O(2)LiMn4 square pyramid, edges with two equivalent O(1)Li2Mn3 square pyramids, and edges with two equivalent O(12)Li2Mn3 square pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom to form OLiMn4 square pyramids that share a cornercorner with one O(12)Li2Mn3 square pyramid, a cornercorner with one O(2)LiMn4 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, an edgeedge with one O(1)Li2Mn3 square pyramid, edges with two equivalent O(11)LiMn4 square pyramids, and edges with two equivalent O(2)LiMn4 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Mn(1), one Mn(5), one Mn(6), and one Mn(7) atom to form OLiMn4 square pyramids that share a cornercorner with one O(1)Li2Mn3 square pyramid, a cornercorner with one O(8)Li2Mn3 square pyramid, corners with two equivalent O(2)LiMn4 square pyramids, an edgeedge with one O(12)Li2Mn3 square pyramid, an edgeedge with one O(2)LiMn4 square pyramid, and edges with two equivalent O(10)LiMn4 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(7) atom to form OLi2Mn3 square pyramids that share a cornercorner with one O(10)LiMn4 square pyramid, a cornercorner with one O(2)LiMn4 square pyramid, corners with two equivalent O(1)Li2Mn3 square pyramids, an edgeedge with one O(1)Li2Mn3 square pyramid, an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(8)Li2Mn3 square pyramids.

Li2Mn7O12 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(10) bond length is 2.20 Å. The Li(1)-O(11) bond length is 2.42 Å. The Li(1)-O(12) bond length is 2.19 Å. The Li(1)-O(2) bond length is 2.27 Å. The Li(1)-O(8) bond length is 2.02 Å. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(12) bond length is 2.04 Å. The Li(2)-O(3) bond length is 2.22 Å. The Li(2)-O(6) bond length is 2.24 Å. The Li(2)-O(7) bond length is 2.03 Å. The Li(2)-O(8) bond length is 2.16 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra, and edges with three equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. The Mn(1)-O(10) bond length is 1.95 Å. The Mn(1)-O(11) bond length is 2.27 Å. The Mn(1)-O(2) bond length is 1.99 Å. The Mn(1)-O(4) bond length is 1.98 Å. The Mn(1)-O(5) bond length is 2.15 Å. The Mn(1)-O(9) bond length is 1.98 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Mn(2)-O(1) bond length is 1.98 Å. The Mn(2)-O(12) bond length is 1.99 Å. The Mn(2)-O(3) bond length is 1.93 Å. The Mn(2)-O(6) bond length is 1.97 Å. The Mn(2)-O(7) bond length is 2.00 Å. The Mn(2)-O(8) bond length is 1.96 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. The Mn(3)-O(1) bond length is 1.96 Å. The Mn(3)-O(12) bond length is 1.94 Å. The Mn(3)-O(3) bond length is 2.17 Å. The Mn(3)-O(6) bond length is 1.98 Å. The Mn(3)-O(7) bond length is 1.92 Å. The Mn(3)-O(8) bond length is 2.33 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. The Mn(4)-O(1) bond length is 2.14 Å. The Mn(4)-O(10) bond length is 1.99 Å. The Mn(4)-O(2) bond length is 2.13 Å. The Mn(4)-O(7) bond length is 2.09 Å. The Mn(4)-O(8) bond length is 1.93 Å. The Mn(4)-O(9) bond length is 2.44 Å. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. The Mn(5)-O(10) bond length is 2.35 Å. The Mn(5)-O(11) bond length is 1.98 Å. The Mn(5)-O(2) bond length is 1.95 Å. The Mn(5)-O(4) bond length is 1.95 Å. The Mn(5)-O(5) bond length is 2.21 Å. The Mn(5)-O(9) bond length is 1.96 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. The Mn(6)-O(10) bond length is 2.24 Å. The Mn(6)-O(11) bond length is 1.97 Å. The Mn(6)-O(2) bond length is 2.27 Å. The Mn(6)-O(4) bond length is 1.98 Å. The Mn(6)-O(5) bond length is 1.93 Å. The Mn(6)-O(9) bond length is 1.97 Å. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. The Mn(7)-O(11) bond length is 2.05 Å. The Mn(7)-O(12) bond length is 2.30 Å. The Mn(7)-O(3) bond length is 1.92 Å. The Mn(7)-O(4) bond length is 2.39 Å. The Mn(7)-O(5) bond length is 2.01 Å. The Mn(7)-O(6) bond length is 1.96 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi2Mn3 square pyramids that share a cornercorner with one O(8)Li2Mn3 square pyramid, a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids, corners with two equivalent O(2)LiMn4 square pyramids, an edgeedge with one O(12)Li2Mn3 square pyramid, an edgeedge with one O(10)LiMn4 square pyramid, and edges with two equivalent O(8)Li2Mn3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom to form OLiMn4 square pyramids that share a cornercorner with one O(12)Li2Mn3 square pyramid, a cornercorner with one O(10)LiMn4 square pyramid, corners with two equivalent O(1)Li2Mn3 square pyramids, corners with two equivalent O(11)LiMn4 square pyramids, an edgeedge with one O(8)Li2Mn3 square pyramid, an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(10)LiMn4 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(5), one Mn(6), and one Mn(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(5), one Mn(6), and one Mn(7) atom. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(7) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi2Mn3 square pyramids that share a cornercorner with one O(1)Li2Mn3 square pyramid, a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(10)LiMn4 square pyramids, an edgeedge with one O(2)LiMn4 square pyramid, edges with two equivalent O(1)Li2Mn3 square pyramids, and edges with two equivalent O(12)Li2Mn3 square pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(1), one Mn(4), one Mn(5), and one Mn(6) atom to form OLiMn4 square pyramids that share a cornercorner with one O(12)Li2Mn3 square pyramid, a cornercorner with one O(2)LiMn4 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, an edgeedge with one O(1)Li2Mn3 square pyramid, edges with two equivalent O(11)LiMn4 square pyramids, and edges with two equivalent O(2)LiMn4 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Mn(1), one Mn(5), one Mn(6), and one Mn(7) atom to form OLiMn4 square pyramids that share a cornercorner with one O(1)Li2Mn3 square pyramid, a cornercorner with one O(8)Li2Mn3 square pyramid, corners with two equivalent O(2)LiMn4 square pyramids, an edgeedge with one O(12)Li2Mn3 square pyramid, an edgeedge with one O(2)LiMn4 square pyramid, and edges with two equivalent O(10)LiMn4 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Mn(7) atom to form OLi2Mn3 square pyramids that share a cornercorner with one O(10)LiMn4 square pyramid, a cornercorner with one O(2)LiMn4 square pyramid, corners with two equivalent O(1)Li2Mn3 square pyramids, an edgeedge with one O(1)Li2Mn3 square pyramid, an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(8)Li2Mn3 square pyramids.

[CIF] data_Li2Mn7O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.011 _cell_length_b 5.229 _cell_length_c 10.008 _cell_angle_alpha 78.221 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mn7O12 _chemical_formula_sum 'Li4 Mn14 O24' _cell_volume 461.651 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.911 0.493 0.269 1.0 Li Li1 1 0.581 0.747 0.499 1.0 Li Li2 1 0.411 0.507 0.731 1.0 Li Li3 1 0.081 0.253 0.501 1.0 Mn Mn4 1 0.916 0.239 0.014 1.0 Mn Mn5 1 0.923 0.757 0.503 1.0 Mn Mn6 1 0.744 0.241 0.511 1.0 Mn Mn7 1 0.741 0.998 0.263 1.0 Mn Mn8 1 0.748 0.757 0.993 1.0 Mn Mn9 1 0.583 0.256 0.990 1.0 Mn Mn10 1 0.757 0.505 0.743 1.0 Mn Mn11 1 0.423 0.243 0.497 1.0 Mn Mn12 1 0.416 0.761 0.986 1.0 Mn Mn13 1 0.248 0.243 0.007 1.0 Mn Mn14 1 0.241 0.002 0.737 1.0 Mn Mn15 1 0.244 0.759 0.489 1.0 Mn Mn16 1 0.257 0.495 0.257 1.0 Mn Mn17 1 0.083 0.744 0.010 1.0 O O18 1 0.897 0.120 0.399 1.0 O O19 1 0.884 0.877 0.118 1.0 O O20 1 0.771 0.841 0.622 1.0 O O21 1 0.918 0.608 0.915 1.0 O O22 1 0.743 0.166 0.879 1.0 O O23 1 0.895 0.402 0.612 1.0 O O24 1 0.596 0.125 0.399 1.0 O O25 1 0.771 0.663 0.383 1.0 O O26 1 0.581 0.888 0.086 1.0 O O27 1 0.762 0.336 0.131 1.0 O O28 1 0.607 0.609 0.877 1.0 O O29 1 0.581 0.370 0.605 1.0 O O30 1 0.384 0.123 0.882 1.0 O O31 1 0.397 0.880 0.601 1.0 O O32 1 0.271 0.159 0.378 1.0 O O33 1 0.395 0.598 0.388 1.0 O O34 1 0.243 0.834 0.121 1.0 O O35 1 0.418 0.392 0.085 1.0 O O36 1 0.081 0.112 0.914 1.0 O O37 1 0.271 0.337 0.617 1.0 O O38 1 0.096 0.875 0.601 1.0 O O39 1 0.262 0.664 0.869 1.0 O O40 1 0.081 0.630 0.395 1.0 O O41 1 0.107 0.391 0.123 1.0 [/CIF]

NdMoO15I4

P2_1

monoclinic

NdMoO15I4 crystallizes in the monoclinic P2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(12), one O(14), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. Mo(1) is bonded in a distorted octahedral geometry to one O(1), one O(13), one O(14), one O(15), one O(4), and one O(7) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mo(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nd(1) and one I(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Nd(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mo(1) and one I(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nd(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nd(1) and one I(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one I(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Nd(1) and one I(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one I(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one I(1) and one I(4) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one I(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one I(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(1) and one I(4) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Nd(1) and one Mo(1) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Mo(1) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(7), one O(8), and one O(9) atom. In the fourth I site, I(4) is bonded in a distorted see-saw-like geometry to one O(10), one O(11), one O(12), and one O(13) atom.

NdMoO15I4 crystallizes in the monoclinic P2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(12), one O(14), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Nd(1)-O(12) bond length is 2.49 Å. The Nd(1)-O(14) bond length is 2.46 Å. The Nd(1)-O(2) bond length is 2.45 Å. The Nd(1)-O(3) bond length is 2.51 Å. The Nd(1)-O(5) bond length is 2.43 Å. The Nd(1)-O(6) bond length is 2.39 Å. The Nd(1)-O(8) bond length is 2.54 Å. The Nd(1)-O(9) bond length is 2.51 Å. Mo(1) is bonded in a distorted octahedral geometry to one O(1), one O(13), one O(14), one O(15), one O(4), and one O(7) atom. The Mo(1)-O(1) bond length is 2.10 Å. The Mo(1)-O(13) bond length is 1.89 Å. The Mo(1)-O(14) bond length is 1.76 Å. The Mo(1)-O(15) bond length is 1.76 Å. The Mo(1)-O(4) bond length is 2.19 Å. The Mo(1)-O(7) bond length is 2.25 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mo(1) and one I(1) atom. The O(1)-I(1) bond length is 1.87 Å. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nd(1) and one I(1) atom. The O(2)-I(1) bond length is 1.81 Å. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Nd(1) and one I(1) atom. The O(3)-I(1) bond length is 1.85 Å. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mo(1) and one I(2) atom. The O(4)-I(2) bond length is 1.88 Å. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nd(1) and one I(2) atom. The O(5)-I(2) bond length is 1.81 Å. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nd(1) and one I(2) atom. The O(6)-I(2) bond length is 1.81 Å. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one I(3) atom. The O(7)-I(3) bond length is 1.86 Å. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Nd(1) and one I(3) atom. The O(8)-I(3) bond length is 1.82 Å. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one I(3) atom. The O(9)-I(3) bond length is 1.83 Å. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one I(1) and one I(4) atom. The O(10)-I(1) bond length is 2.55 Å. The O(10)-I(4) bond length is 1.83 Å. In the eleventh O site, O(11) is bonded in a single-bond geometry to one I(4) atom. The O(11)-I(4) bond length is 1.84 Å. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one I(4) atom. The O(12)-I(4) bond length is 1.82 Å. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(1) and one I(4) atom. The O(13)-I(4) bond length is 2.43 Å. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Nd(1) and one Mo(1) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Mo(1) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(7), one O(8), and one O(9) atom. In the fourth I site, I(4) is bonded in a distorted see-saw-like geometry to one O(10), one O(11), one O(12), and one O(13) atom.

[CIF] data_NdMoI4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.229 _cell_length_b 7.076 _cell_length_c 7.244 _cell_angle_alpha 65.905 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMoI4O15 _chemical_formula_sum 'Nd2 Mo2 I8 O30' _cell_volume 665.833 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.059 0.918 0.431 1.0 Nd Nd1 1 0.559 0.082 0.569 1.0 Mo Mo2 1 0.228 0.415 0.784 1.0 Mo Mo3 1 0.728 0.585 0.216 1.0 I I4 1 0.470 0.478 0.757 1.0 I I5 1 0.970 0.522 0.243 1.0 I I6 1 0.309 0.238 0.302 1.0 I I7 1 0.809 0.762 0.698 1.0 I I8 1 0.189 0.852 0.955 1.0 I I9 1 0.689 0.148 0.045 1.0 I I10 1 0.965 0.242 0.869 1.0 I I11 1 0.465 0.758 0.131 1.0 O O12 1 0.351 0.596 0.710 1.0 O O13 1 0.851 0.404 0.290 1.0 O O14 1 0.537 0.714 0.644 1.0 O O15 1 0.037 0.286 0.356 1.0 O O16 1 0.473 0.402 0.542 1.0 O O17 1 0.973 0.598 0.458 1.0 O O18 1 0.316 0.234 0.044 1.0 O O19 1 0.816 0.766 0.956 1.0 O O20 1 0.410 0.074 0.409 1.0 O O21 1 0.910 0.926 0.591 1.0 O O22 1 0.217 0.047 0.397 1.0 O O23 1 0.717 0.953 0.603 1.0 O O24 1 0.215 0.582 0.989 1.0 O O25 1 0.715 0.418 0.011 1.0 O O26 1 0.122 0.771 0.189 1.0 O O27 1 0.622 0.229 0.811 1.0 O O28 1 0.092 0.909 0.775 1.0 O O29 1 0.592 0.091 0.225 1.0 O O30 1 0.964 0.482 0.908 1.0 O O31 1 0.464 0.518 0.092 1.0 O O32 1 0.840 0.246 0.799 1.0 O O33 1 0.340 0.754 0.201 1.0 O O34 1 0.959 0.040 0.124 1.0 O O35 1 0.459 0.960 0.876 1.0 O O36 1 0.133 0.231 0.935 1.0 O O37 1 0.633 0.769 0.065 1.0 O O38 1 0.158 0.611 0.609 1.0 O O39 1 0.658 0.389 0.391 1.0 O O40 1 0.269 0.268 0.653 1.0 O O41 1 0.769 0.732 0.347 1.0 [/CIF]

MgFe12(OF)12

Pm

monoclinic

MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(10), one F(8), two equivalent F(11), and two equivalent F(7) atoms to form MgOF5 octahedra that share corners with two equivalent Fe(11)O3F2 square pyramids, a cornercorner with one Fe(7)O3F tetrahedra, and edges with two equivalent Mg(1)OF5 octahedra. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form FeO5F octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(11)O3F2 square pyramids, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(7)O3F tetrahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(7)O3F tetrahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), one F(6), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), and one F(3) atom to form FeO3F tetrahedra that share a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(11)O3F2 square pyramids, and corners with two equivalent Fe(7)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-81°. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, edges with two equivalent Fe(8)O4F2 octahedra, and edges with two equivalent Fe(10)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-57°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(11)O3F2 square pyramids, and edges with two equivalent Fe(9)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(7), and two equivalent O(9) atoms to form distorted FeO4 trigonal pyramids that share a cornercorner with one Fe(12)O3F3 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), and two equivalent F(10) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(7)O3F tetrahedra, and edges with two equivalent Fe(11)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 48-66°. In the twelfth Fe site, Fe(12) is bonded to one O(7), two equivalent O(11), one F(12), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, a cornercorner with one Fe(10)O4 trigonal pyramid, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded to one Fe(10), one Fe(12), and two equivalent Fe(8) atoms to form corner-sharing OFe4 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(7), and two equivalent Fe(11) atoms to form corner-sharing OMgFe3 tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Mg(1) atoms. In the eighth F site, F(8) is bonded in a water-like geometry to one Mg(1) and one Fe(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(3) atoms.

MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(10), one F(8), two equivalent F(11), and two equivalent F(7) atoms to form MgOF5 octahedra that share corners with two equivalent Fe(11)O3F2 square pyramids, a cornercorner with one Fe(7)O3F tetrahedra, and edges with two equivalent Mg(1)OF5 octahedra. The Mg(1)-O(10) bond length is 2.02 Å. The Mg(1)-F(8) bond length is 1.96 Å. Both Mg(1)-F(11) bond lengths are 2.18 Å. Both Mg(1)-F(7) bond lengths are 1.98 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form FeO5F octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Fe(1)-O(3) bond length is 2.02 Å. Both Fe(1)-O(12) bond lengths are 2.04 Å. Both Fe(1)-O(2) bond lengths are 2.00 Å. The Fe(1)-F(9) bond length is 2.25 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms. The Fe(2)-O(4) bond length is 1.94 Å. Both Fe(2)-O(1) bond lengths are 1.92 Å. The Fe(2)-F(8) bond length is 1.98 Å. Both Fe(2)-F(11) bond lengths are 2.40 Å. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(11)O3F2 square pyramids, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(3)-F(10) bond length is 2.03 Å. The Fe(3)-F(2) bond length is 2.07 Å. Both Fe(3)-F(1) bond lengths are 2.15 Å. Both Fe(3)-F(12) bond lengths are 2.14 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(7)O3F tetrahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Fe(4)-O(1) bond length is 1.99 Å. Both Fe(4)-O(3) bond lengths are 1.91 Å. The Fe(4)-F(5) bond length is 2.13 Å. Both Fe(4)-F(3) bond lengths are 2.23 Å. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(7)O3F tetrahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. The Fe(5)-O(6) bond length is 2.02 Å. Both Fe(5)-O(4) bond lengths are 1.96 Å. The Fe(5)-F(1) bond length is 2.04 Å. Both Fe(5)-F(4) bond lengths are 2.13 Å. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), one F(6), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Fe(6)-O(2) bond length is 1.89 Å. Both Fe(6)-O(5) bond lengths are 1.97 Å. The Fe(6)-F(6) bond length is 2.11 Å. Both Fe(6)-F(2) bond lengths are 2.18 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), and one F(3) atom to form FeO3F tetrahedra that share a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(11)O3F2 square pyramids, and corners with two equivalent Fe(7)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-81°. The Fe(7)-O(10) bond length is 1.88 Å. Both Fe(7)-O(6) bond lengths are 1.90 Å. The Fe(7)-F(3) bond length is 2.03 Å. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, edges with two equivalent Fe(8)O4F2 octahedra, and edges with two equivalent Fe(10)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-57°. The Fe(8)-O(5) bond length is 1.92 Å. The Fe(8)-O(9) bond length is 2.02 Å. Both Fe(8)-O(7) bond lengths are 2.03 Å. Both Fe(8)-F(5) bond lengths are 2.15 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(11)O3F2 square pyramids, and edges with two equivalent Fe(9)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(9)-O(11) bond length is 1.97 Å. Both Fe(9)-O(8) bond lengths are 1.93 Å. The Fe(9)-F(4) bond length is 2.20 Å. Both Fe(9)-F(6) bond lengths are 2.15 Å. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(7), and two equivalent O(9) atoms to form distorted FeO4 trigonal pyramids that share a cornercorner with one Fe(12)O3F3 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Fe(10)-O(12) bond length is 1.83 Å. The Fe(10)-O(7) bond length is 2.12 Å. Both Fe(10)-O(9) bond lengths are 1.89 Å. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), and two equivalent F(10) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(7)O3F tetrahedra, and edges with two equivalent Fe(11)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 48-66°. The Fe(11)-O(8) bond length is 1.99 Å. Both Fe(11)-O(10) bond lengths are 2.09 Å. Both Fe(11)-F(10) bond lengths are 2.15 Å. In the twelfth Fe site, Fe(12) is bonded to one O(7), two equivalent O(11), one F(12), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, a cornercorner with one Fe(10)O4 trigonal pyramid, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. The Fe(12)-O(7) bond length is 2.06 Å. Both Fe(12)-O(11) bond lengths are 1.95 Å. The Fe(12)-F(12) bond length is 2.09 Å. Both Fe(12)-F(9) bond lengths are 2.11 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded to one Fe(10), one Fe(12), and two equivalent Fe(8) atoms to form corner-sharing OFe4 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Fe(7), and two equivalent Fe(11) atoms to form corner-sharing OMgFe3 tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Mg(1) atoms. In the eighth F site, F(8) is bonded in a water-like geometry to one Mg(1) and one Fe(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(3) atoms.

[CIF] data_MgFe12(OF)12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.705 _cell_length_b 14.553 _cell_length_c 3.132 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 94.348 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe12(OF)12 _chemical_formula_sum 'Mg1 Fe12 O12 F12' _cell_volume 441.127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.746 0.314 0.000 1.0 Fe Fe1 1 0.039 0.995 0.000 1.0 Fe Fe2 1 0.052 0.310 0.000 1.0 Fe Fe3 1 0.987 0.675 0.000 1.0 Fe Fe4 1 0.261 0.161 0.500 1.0 Fe Fe5 1 0.215 0.499 0.500 1.0 Fe Fe6 1 0.262 0.852 0.500 1.0 Fe Fe7 1 0.460 0.375 0.000 1.0 Fe Fe8 1 0.516 0.996 0.000 1.0 Fe Fe9 1 0.496 0.676 0.000 1.0 Fe Fe10 1 0.757 0.080 0.500 1.0 Fe Fe11 1 0.697 0.520 0.500 1.0 Fe Fe12 1 0.731 0.835 0.500 1.0 O O13 1 0.139 0.265 0.500 1.0 O O14 1 0.115 0.930 0.500 1.0 O O15 1 0.187 0.101 0.000 1.0 O O16 1 0.127 0.438 0.000 1.0 O O17 1 0.366 0.901 0.000 1.0 O O18 1 0.375 0.418 0.500 1.0 O O19 1 0.631 0.955 0.500 1.0 O O20 1 0.562 0.616 0.500 1.0 O O21 1 0.657 0.105 0.000 1.0 O O22 1 0.642 0.429 0.000 1.0 O O23 1 0.635 0.782 0.000 1.0 O O24 1 0.936 0.049 0.500 1.0 F F25 1 0.085 0.603 0.500 1.0 F F26 1 0.156 0.771 0.000 1.0 F F27 1 0.381 0.241 0.000 1.0 F F28 1 0.314 0.577 0.000 1.0 F F29 1 0.421 0.069 0.500 1.0 F F30 1 0.381 0.737 0.500 1.0 F F31 1 0.629 0.277 0.500 1.0 F F32 1 0.885 0.223 0.000 1.0 F F33 1 0.853 0.893 0.000 1.0 F F34 1 0.831 0.574 0.000 1.0 F F35 1 0.889 0.364 0.500 1.0 F F36 1 0.883 0.741 0.500 1.0 [/CIF]

Li7Mn4CoO12

P2

monoclinic

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the seventh Li site, Li(7) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the third Mn site, Mn(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(6), one Li(7), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(7), one Mn(2), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with four equivalent O(4)Li3Mn3 octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one Li(6), one Mn(1), one Mn(4), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°.

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Both Li(1)-O(1) bond lengths are 2.18 Å. Both Li(1)-O(2) bond lengths are 2.13 Å. Both Li(1)-O(6) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. Both Li(2)-O(1) bond lengths are 2.16 Å. Both Li(2)-O(2) bond lengths are 2.11 Å. Both Li(2)-O(3) bond lengths are 2.17 Å. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(3)-O(2) bond lengths are 2.12 Å. Both Li(3)-O(3) bond lengths are 2.35 Å. Both Li(3)-O(4) bond lengths are 2.16 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. Both Li(4)-O(3) bond lengths are 2.05 Å. Both Li(4)-O(4) bond lengths are 2.12 Å. Both Li(4)-O(5) bond lengths are 2.17 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(5)-O(4) bond lengths are 2.13 Å. Both Li(5)-O(5) bond lengths are 2.12 Å. Both Li(5)-O(6) bond lengths are 2.16 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Li(6)-O(1) bond lengths are 2.00 Å. Both Li(6)-O(5) bond lengths are 2.15 Å. Both Li(6)-O(6) bond lengths are 2.33 Å. In the seventh Li site, Li(7) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. Both Li(7)-O(1) bond lengths are 2.06 Å. Both Li(7)-O(2) bond lengths are 2.22 Å. Both Li(7)-O(3) bond lengths are 2.07 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Mn(1)-O(1) bond lengths are 1.87 Å. Both Mn(1)-O(5) bond lengths are 2.00 Å. Both Mn(1)-O(6) bond lengths are 1.99 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Mn(2)-O(2) bond lengths are 1.91 Å. Both Mn(2)-O(3) bond lengths are 1.97 Å. Both Mn(2)-O(4) bond lengths are 1.98 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Mn(3)-O(3) bond lengths are 1.94 Å. Both Mn(3)-O(4) bond lengths are 2.21 Å. Both Mn(3)-O(5) bond lengths are 2.00 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Mn(4)-O(4) bond lengths are 1.97 Å. Both Mn(4)-O(5) bond lengths are 2.21 Å. Both Mn(4)-O(6) bond lengths are 1.99 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Both Co(1)-O(1) bond lengths are 2.16 Å. Both Co(1)-O(2) bond lengths are 1.92 Å. Both Co(1)-O(6) bond lengths are 1.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(6), one Li(7), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(7), one Mn(2), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, edges with four equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with four equivalent O(4)Li3Mn3 octahedra, and edges with four equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Li(6), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one Li(6), one Mn(1), one Mn(4), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°.

[CIF] data_Li7Mn4CoO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.627 _cell_length_b 5.211 _cell_length_c 5.215 _cell_angle_alpha 68.075 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn4CoO12 _chemical_formula_sum 'Li7 Mn4 Co1 O12' _cell_volume 217.462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.173 0.500 0.000 1.0 Li Li1 1 0.331 0.500 0.500 1.0 Li Li2 1 0.494 0.500 0.000 1.0 Li Li3 1 0.663 0.500 0.500 1.0 Li Li4 1 0.832 0.500 0.000 1.0 Li Li5 1 0.005 0.500 0.500 1.0 Li Li6 1 0.330 0.000 0.000 1.0 Mn Mn7 1 0.008 0.000 0.000 1.0 Mn Mn8 1 0.497 0.000 0.500 1.0 Mn Mn9 1 0.663 0.000 0.000 1.0 Mn Mn10 1 0.833 0.000 0.500 1.0 Co Co11 1 0.173 0.000 0.500 1.0 O O12 1 0.154 0.237 0.762 1.0 O O13 1 0.335 0.230 0.282 1.0 O O14 1 0.507 0.215 0.741 1.0 O O15 1 0.666 0.235 0.276 1.0 O O16 1 0.836 0.234 0.777 1.0 O O17 1 0.003 0.210 0.251 1.0 O O18 1 0.154 0.763 0.238 1.0 O O19 1 0.335 0.770 0.718 1.0 O O20 1 0.507 0.785 0.259 1.0 O O21 1 0.666 0.765 0.724 1.0 O O22 1 0.836 0.766 0.223 1.0 O O23 1 0.003 0.790 0.749 1.0 [/CIF]

KNa3WO5

C2/m

monoclinic

KNa3WO5 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), and three equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one Na(2)O5 trigonal bipyramid, a cornercorner with one W(1)O5 trigonal bipyramid, corners with four equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(2)O5 trigonal bipyramids, and edges with two equivalent W(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form NaO5 trigonal bipyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent W(1)O5 trigonal bipyramids, and edges with four equivalent Na(1)O5 trigonal bipyramids. W(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form WO5 trigonal bipyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Na(2)O5 trigonal bipyramids, and edges with four equivalent Na(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(2), and one W(1) atom to form distorted OK4NaW octahedra that share corners with four equivalent O(3)K2Na3W octahedra, corners with four equivalent O(4)K2Na3W octahedra, corners with four equivalent O(1)K4NaW octahedra, corners with four equivalent O(2)Na4W trigonal bipyramids, edges with four equivalent O(1)K4NaW octahedra, faces with two equivalent O(3)K2Na3W octahedra, and faces with two equivalent O(4)K2Na3W octahedra. The corner-sharing octahedral tilt angles range from 12-67°. In the second O site, O(2) is bonded to one Na(2), three equivalent Na(1), and one W(1) atom to form ONa4W trigonal bipyramids that share a cornercorner with one O(3)K2Na3W octahedra, a cornercorner with one O(4)K2Na3W octahedra, corners with two equivalent O(1)K4NaW octahedra, corners with four equivalent O(2)Na4W trigonal bipyramids, edges with two equivalent O(3)K2Na3W octahedra, edges with two equivalent O(4)K2Na3W octahedra, and edges with two equivalent O(2)Na4W trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-63°. In the third O site, O(3) is bonded to two equivalent K(1), one Na(2), two equivalent Na(1), and one W(1) atom to form distorted OK2Na3W octahedra that share corners with four equivalent O(4)K2Na3W octahedra, corners with four equivalent O(1)K4NaW octahedra, corners with two equivalent O(2)Na4W trigonal bipyramids, an edgeedge with one O(3)K2Na3W octahedra, edges with two equivalent O(4)K2Na3W octahedra, edges with four equivalent O(2)Na4W trigonal bipyramids, and faces with two equivalent O(1)K4NaW octahedra. The corner-sharing octahedral tilt angles range from 2-67°. In the fourth O site, O(4) is bonded to two equivalent K(1), one Na(2), two equivalent Na(1), and one W(1) atom to form distorted OK2Na3W octahedra that share corners with four equivalent O(3)K2Na3W octahedra, corners with four equivalent O(1)K4NaW octahedra, corners with two equivalent O(2)Na4W trigonal bipyramids, an edgeedge with one O(4)K2Na3W octahedra, edges with two equivalent O(3)K2Na3W octahedra, edges with four equivalent O(2)Na4W trigonal bipyramids, and faces with two equivalent O(1)K4NaW octahedra. The corner-sharing octahedral tilt angles range from 2-66°.

KNa3WO5 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Both K(1)-O(3) bond lengths are 2.96 Å. Both K(1)-O(4) bond lengths are 2.89 Å. There are two shorter (2.96 Å) and two longer (3.01 Å) K(1)-O(1) bond lengths. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), and three equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one Na(2)O5 trigonal bipyramid, a cornercorner with one W(1)O5 trigonal bipyramid, corners with four equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(2)O5 trigonal bipyramids, and edges with two equivalent W(1)O5 trigonal bipyramids. The Na(1)-O(3) bond length is 2.31 Å. The Na(1)-O(4) bond length is 2.30 Å. There are a spread of Na(1)-O(2) bond distances ranging from 2.33-2.40 Å. In the second Na site, Na(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form NaO5 trigonal bipyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent W(1)O5 trigonal bipyramids, and edges with four equivalent Na(1)O5 trigonal bipyramids. The Na(2)-O(1) bond length is 2.32 Å. The Na(2)-O(3) bond length is 2.60 Å. The Na(2)-O(4) bond length is 2.69 Å. Both Na(2)-O(2) bond lengths are 2.38 Å. W(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form WO5 trigonal bipyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Na(2)O5 trigonal bipyramids, and edges with four equivalent Na(1)O5 trigonal bipyramids. The W(1)-O(1) bond length is 1.86 Å. The W(1)-O(3) bond length is 1.94 Å. The W(1)-O(4) bond length is 1.94 Å. Both W(1)-O(2) bond lengths are 1.90 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(2), and one W(1) atom to form distorted OK4NaW octahedra that share corners with four equivalent O(3)K2Na3W octahedra, corners with four equivalent O(4)K2Na3W octahedra, corners with four equivalent O(1)K4NaW octahedra, corners with four equivalent O(2)Na4W trigonal bipyramids, edges with four equivalent O(1)K4NaW octahedra, faces with two equivalent O(3)K2Na3W octahedra, and faces with two equivalent O(4)K2Na3W octahedra. The corner-sharing octahedral tilt angles range from 12-67°. In the second O site, O(2) is bonded to one Na(2), three equivalent Na(1), and one W(1) atom to form ONa4W trigonal bipyramids that share a cornercorner with one O(3)K2Na3W octahedra, a cornercorner with one O(4)K2Na3W octahedra, corners with two equivalent O(1)K4NaW octahedra, corners with four equivalent O(2)Na4W trigonal bipyramids, edges with two equivalent O(3)K2Na3W octahedra, edges with two equivalent O(4)K2Na3W octahedra, and edges with two equivalent O(2)Na4W trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-63°. In the third O site, O(3) is bonded to two equivalent K(1), one Na(2), two equivalent Na(1), and one W(1) atom to form distorted OK2Na3W octahedra that share corners with four equivalent O(4)K2Na3W octahedra, corners with four equivalent O(1)K4NaW octahedra, corners with two equivalent O(2)Na4W trigonal bipyramids, an edgeedge with one O(3)K2Na3W octahedra, edges with two equivalent O(4)K2Na3W octahedra, edges with four equivalent O(2)Na4W trigonal bipyramids, and faces with two equivalent O(1)K4NaW octahedra. The corner-sharing octahedral tilt angles range from 2-67°. In the fourth O site, O(4) is bonded to two equivalent K(1), one Na(2), two equivalent Na(1), and one W(1) atom to form distorted OK2Na3W octahedra that share corners with four equivalent O(3)K2Na3W octahedra, corners with four equivalent O(1)K4NaW octahedra, corners with two equivalent O(2)Na4W trigonal bipyramids, an edgeedge with one O(4)K2Na3W octahedra, edges with two equivalent O(3)K2Na3W octahedra, edges with four equivalent O(2)Na4W trigonal bipyramids, and faces with two equivalent O(1)K4NaW octahedra. The corner-sharing octahedral tilt angles range from 2-66°.

[CIF] data_KNa3WO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.945 _cell_length_b 5.945 _cell_length_c 9.208 _cell_angle_alpha 79.146 _cell_angle_beta 79.146 _cell_angle_gamma 79.154 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa3WO5 _chemical_formula_sum 'K2 Na6 W2 O10' _cell_volume 309.893 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.251 0.749 0.500 1.0 K K1 1 0.749 0.251 0.500 1.0 Na Na2 1 0.352 0.842 0.113 1.0 Na Na3 1 0.158 0.648 0.887 1.0 Na Na4 1 0.648 0.158 0.887 1.0 Na Na5 1 0.810 0.810 0.274 1.0 Na Na6 1 0.842 0.352 0.113 1.0 Na Na7 1 0.190 0.190 0.726 1.0 W W8 1 0.309 0.309 0.258 1.0 W W9 1 0.691 0.691 0.742 1.0 O O10 1 0.746 0.746 0.534 1.0 O O11 1 0.254 0.254 0.466 1.0 O O12 1 0.555 0.117 0.155 1.0 O O13 1 0.901 0.901 0.751 1.0 O O14 1 0.521 0.521 0.258 1.0 O O15 1 0.117 0.555 0.155 1.0 O O16 1 0.883 0.445 0.845 1.0 O O17 1 0.479 0.479 0.742 1.0 O O18 1 0.099 0.099 0.249 1.0 O O19 1 0.445 0.883 0.845 1.0 [/CIF]

La2Ir3Sb4

Pnma

orthorhombic

La2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 17-coordinate geometry to two equivalent Ir(3), three equivalent Ir(1), three equivalent Ir(2), one Sb(2), two equivalent Sb(1), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the second La site, La(2) is bonded in a 15-coordinate geometry to one Ir(1), two equivalent Ir(2), three equivalent Ir(3), one Sb(4), two equivalent Sb(3), three equivalent Sb(1), and three equivalent Sb(2) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(3) is bonded in a 10-coordinate geometry to two equivalent La(1), three equivalent La(2), one Sb(1), one Sb(3), one Sb(4), and two equivalent Sb(2) atoms. In the second Ir site, Ir(1) is bonded in a 8-coordinate geometry to one La(2), three equivalent La(1), one Sb(1), and three equivalent Sb(3) atoms. In the third Ir site, Ir(2) is bonded in a 5-coordinate geometry to two equivalent La(2), three equivalent La(1), one Sb(1), one Sb(2), and three equivalent Sb(4) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to two equivalent La(1), three equivalent La(2), one Ir(1), one Ir(2), and one Ir(3) atom. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one La(1), three equivalent La(2), one Ir(2), and two equivalent Ir(3) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent La(2), three equivalent La(1), one Ir(3), and three equivalent Ir(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one La(2), three equivalent La(1), one Ir(3), and three equivalent Ir(2) atoms.

La2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 17-coordinate geometry to two equivalent Ir(3), three equivalent Ir(1), three equivalent Ir(2), one Sb(2), two equivalent Sb(1), three equivalent Sb(3), and three equivalent Sb(4) atoms. Both La(1)-Ir(3) bond lengths are 3.71 Å. There is one shorter (3.25 Å) and two longer (3.48 Å) La(1)-Ir(1) bond lengths. There are two shorter (3.55 Å) and one longer (3.70 Å) La(1)-Ir(2) bond length. The La(1)-Sb(2) bond length is 3.65 Å. Both La(1)-Sb(1) bond lengths are 3.48 Å. There are two shorter (3.50 Å) and one longer (3.90 Å) La(1)-Sb(3) bond length. There are two shorter (3.37 Å) and one longer (3.56 Å) La(1)-Sb(4) bond length. In the second La site, La(2) is bonded in a 15-coordinate geometry to one Ir(1), two equivalent Ir(2), three equivalent Ir(3), one Sb(4), two equivalent Sb(3), three equivalent Sb(1), and three equivalent Sb(2) atoms. The La(2)-Ir(1) bond length is 3.46 Å. Both La(2)-Ir(2) bond lengths are 3.49 Å. There are two shorter (3.33 Å) and one longer (3.63 Å) La(2)-Ir(3) bond length. The La(2)-Sb(4) bond length is 3.35 Å. Both La(2)-Sb(3) bond lengths are 3.35 Å. There are two shorter (3.51 Å) and one longer (3.83 Å) La(2)-Sb(1) bond length. There are two shorter (3.30 Å) and one longer (3.37 Å) La(2)-Sb(2) bond length. There are three inequivalent Ir sites. In the first Ir site, Ir(3) is bonded in a 10-coordinate geometry to two equivalent La(1), three equivalent La(2), one Sb(1), one Sb(3), one Sb(4), and two equivalent Sb(2) atoms. The Ir(3)-Sb(1) bond length is 2.76 Å. The Ir(3)-Sb(3) bond length is 2.69 Å. The Ir(3)-Sb(4) bond length is 2.66 Å. Both Ir(3)-Sb(2) bond lengths are 2.65 Å. In the second Ir site, Ir(1) is bonded in a 8-coordinate geometry to one La(2), three equivalent La(1), one Sb(1), and three equivalent Sb(3) atoms. The Ir(1)-Sb(1) bond length is 2.62 Å. There is one shorter (2.66 Å) and two longer (2.67 Å) Ir(1)-Sb(3) bond lengths. In the third Ir site, Ir(2) is bonded in a 5-coordinate geometry to two equivalent La(2), three equivalent La(1), one Sb(1), one Sb(2), and three equivalent Sb(4) atoms. The Ir(2)-Sb(1) bond length is 2.61 Å. The Ir(2)-Sb(2) bond length is 2.70 Å. All Ir(2)-Sb(4) bond lengths are 2.64 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to two equivalent La(1), three equivalent La(2), one Ir(1), one Ir(2), and one Ir(3) atom. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one La(1), three equivalent La(2), one Ir(2), and two equivalent Ir(3) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent La(2), three equivalent La(1), one Ir(3), and three equivalent Ir(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one La(2), three equivalent La(1), one Ir(3), and three equivalent Ir(2) atoms.

[CIF] data_La2Sb4Ir3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.638 _cell_length_b 11.095 _cell_length_c 16.430 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Sb4Ir3 _chemical_formula_sum 'La8 Sb16 Ir12' _cell_volume 845.478 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.250 0.749 0.506 1.0 La La1 1 0.250 0.751 0.006 1.0 La La2 1 0.750 0.251 0.494 1.0 La La3 1 0.750 0.249 0.994 1.0 La La4 1 0.250 0.588 0.750 1.0 La La5 1 0.250 0.912 0.250 1.0 La La6 1 0.750 0.412 0.250 1.0 La La7 1 0.750 0.088 0.750 1.0 Sb Sb8 1 0.250 0.276 0.651 1.0 Sb Sb9 1 0.250 0.224 0.151 1.0 Sb Sb10 1 0.750 0.724 0.349 1.0 Sb Sb11 1 0.750 0.776 0.849 1.0 Sb Sb12 1 0.250 0.885 0.708 1.0 Sb Sb13 1 0.250 0.615 0.208 1.0 Sb Sb14 1 0.750 0.115 0.292 1.0 Sb Sb15 1 0.750 0.385 0.792 1.0 Sb Sb16 1 0.250 0.062 0.896 1.0 Sb Sb17 1 0.250 0.438 0.396 1.0 Sb Sb18 1 0.750 0.938 0.104 1.0 Sb Sb19 1 0.750 0.562 0.604 1.0 Sb Sb20 1 0.250 0.450 0.932 1.0 Sb Sb21 1 0.250 0.050 0.432 1.0 Sb Sb22 1 0.750 0.550 0.068 1.0 Sb Sb23 1 0.750 0.950 0.568 1.0 Ir Ir24 1 0.250 0.465 0.557 1.0 Ir Ir25 1 0.250 0.035 0.057 1.0 Ir Ir26 1 0.750 0.535 0.443 1.0 Ir Ir27 1 0.750 0.965 0.943 1.0 Ir Ir28 1 0.250 0.057 0.592 1.0 Ir Ir29 1 0.250 0.443 0.092 1.0 Ir Ir30 1 0.750 0.943 0.408 1.0 Ir Ir31 1 0.750 0.557 0.908 1.0 Ir Ir32 1 0.250 0.277 0.819 1.0 Ir Ir33 1 0.250 0.223 0.319 1.0 Ir Ir34 1 0.750 0.723 0.181 1.0 Ir Ir35 1 0.750 0.777 0.681 1.0 [/CIF]

K2SnF6H2O

Fddd

orthorhombic

K2SnF6H2O crystallizes in the orthorhombic Fddd space group. The structure consists of sixteen water molecules inside a K2SnF6 framework. In the K2SnF6 framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Sn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Sn(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one K(1), one K(2), and one Sn(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Sn(1) atom.

K2SnF6H2O crystallizes in the orthorhombic Fddd space group. The structure consists of sixteen water molecules inside a K2SnF6 framework. In the K2SnF6 framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Both K(1)-F(2) bond lengths are 3.03 Å. There are two shorter (2.86 Å) and two longer (2.92 Å) K(1)-F(1) bond lengths. There are two shorter (2.90 Å) and two longer (3.13 Å) K(1)-F(3) bond lengths. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both K(2)-F(1) bond lengths are 2.67 Å. Both K(2)-F(2) bond lengths are 2.69 Å. Both K(2)-F(3) bond lengths are 2.67 Å. Sn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Sn(1)-F(1) bond lengths are 2.01 Å. Both Sn(1)-F(2) bond lengths are 2.00 Å. Both Sn(1)-F(3) bond lengths are 2.00 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Sn(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one K(1), one K(2), and one Sn(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Sn(1) atom.

[CIF] data_K2SnH2OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.263 _cell_length_b 10.945 _cell_length_c 9.206 _cell_angle_alpha 67.327 _cell_angle_beta 63.717 _cell_angle_gamma 48.956 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SnH2OF6 _chemical_formula_sum 'K8 Sn4 H8 O4 F24' _cell_volume 759.904 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.124 0.124 0.876 1.0 K K1 1 0.876 0.876 0.124 1.0 K K2 1 0.126 0.126 0.374 1.0 K K3 1 0.374 0.374 0.126 1.0 K K4 1 0.286 0.714 0.714 1.0 K K5 1 0.714 0.286 0.286 1.0 K K6 1 0.964 0.536 0.536 1.0 K K7 1 0.536 0.964 0.964 1.0 Sn Sn8 1 0.781 0.219 0.781 1.0 Sn Sn9 1 0.219 0.781 0.219 1.0 Sn Sn10 1 0.469 0.031 0.469 1.0 Sn Sn11 1 0.031 0.469 0.031 1.0 H H12 1 0.630 0.516 0.486 1.0 H H13 1 0.368 0.486 0.516 1.0 H H14 1 0.486 0.368 0.630 1.0 H H15 1 0.516 0.630 0.368 1.0 H H16 1 0.620 0.734 0.764 1.0 H H17 1 0.882 0.764 0.734 1.0 H H18 1 0.764 0.882 0.620 1.0 H H19 1 0.734 0.620 0.882 1.0 O O20 1 0.605 0.605 0.395 1.0 O O21 1 0.395 0.395 0.605 1.0 O O22 1 0.645 0.645 0.855 1.0 O O23 1 0.855 0.855 0.645 1.0 F F24 1 0.659 0.121 0.922 1.0 F F25 1 0.298 0.922 0.121 1.0 F F26 1 0.922 0.298 0.659 1.0 F F27 1 0.121 0.659 0.298 1.0 F F28 1 0.591 0.129 0.328 1.0 F F29 1 0.952 0.328 0.129 1.0 F F30 1 0.328 0.952 0.591 1.0 F F31 1 0.129 0.591 0.952 1.0 F F32 1 0.563 0.436 0.786 1.0 F F33 1 0.216 0.786 0.436 1.0 F F34 1 0.786 0.216 0.563 1.0 F F35 1 0.436 0.563 0.216 1.0 F F36 1 0.687 0.814 0.464 1.0 F F37 1 0.034 0.464 0.814 1.0 F F38 1 0.464 0.034 0.687 1.0 F F39 1 0.814 0.687 0.034 1.0 F F40 1 0.788 0.229 0.990 1.0 F F41 1 0.993 0.990 0.229 1.0 F F42 1 0.990 0.993 0.788 1.0 F F43 1 0.229 0.788 0.993 1.0 F F44 1 0.462 0.021 0.260 1.0 F F45 1 0.257 0.260 0.021 1.0 F F46 1 0.260 0.257 0.462 1.0 F F47 1 0.021 0.462 0.257 1.0 [/CIF]

ZnBiF5

P1

triclinic

ZnBiF5 crystallizes in the triclinic P1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Bi(1)F6 octahedra and corners with three equivalent Bi(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-66°. In the second Zn site, Zn(2) is bonded to one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Bi(1)F6 octahedra and corners with three equivalent Bi(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-66°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form BiF6 octahedra that share corners with two equivalent Bi(2)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the second Bi site, Bi(2) is bonded to one F(1), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form BiF6 octahedra that share corners with two equivalent Bi(1)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Zn(2), one Bi(1), and one Bi(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Zn(1), one Bi(1), and one Bi(2) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one Bi(2) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to one Zn(2) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one Bi(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Zn(2) and one Bi(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(1) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(2) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one Bi(1) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(2) atom.

ZnBiF5 crystallizes in the triclinic P1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Bi(1)F6 octahedra and corners with three equivalent Bi(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-66°. The Zn(1)-F(10) bond length is 1.94 Å. The Zn(1)-F(2) bond length is 2.42 Å. The Zn(1)-F(7) bond length is 2.02 Å. The Zn(1)-F(8) bond length is 2.01 Å. The Zn(1)-F(9) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form distorted ZnF5 trigonal bipyramids that share corners with three equivalent Bi(1)F6 octahedra and corners with three equivalent Bi(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-66°. The Zn(2)-F(1) bond length is 2.43 Å. The Zn(2)-F(3) bond length is 1.93 Å. The Zn(2)-F(4) bond length is 1.95 Å. The Zn(2)-F(5) bond length is 2.02 Å. The Zn(2)-F(6) bond length is 2.01 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form BiF6 octahedra that share corners with two equivalent Bi(2)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. The Bi(1)-F(1) bond length is 2.34 Å. The Bi(1)-F(2) bond length is 2.37 Å. The Bi(1)-F(4) bond length is 2.26 Å. The Bi(1)-F(5) bond length is 2.24 Å. The Bi(1)-F(7) bond length is 2.28 Å. The Bi(1)-F(9) bond length is 2.25 Å. In the second Bi site, Bi(2) is bonded to one F(1), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form BiF6 octahedra that share corners with two equivalent Bi(1)F6 octahedra, corners with three equivalent Zn(1)F5 trigonal bipyramids, and corners with three equivalent Zn(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. The Bi(2)-F(1) bond length is 2.36 Å. The Bi(2)-F(10) bond length is 2.27 Å. The Bi(2)-F(2) bond length is 2.36 Å. The Bi(2)-F(3) bond length is 2.27 Å. The Bi(2)-F(6) bond length is 2.25 Å. The Bi(2)-F(8) bond length is 2.26 Å. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Zn(2), one Bi(1), and one Bi(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Zn(1), one Bi(1), and one Bi(2) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one Bi(2) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to one Zn(2) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one Bi(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Zn(2) and one Bi(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(1) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(2) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one Bi(1) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Zn(1) and one Bi(2) atom.

[CIF] data_ZnBiF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.813 _cell_length_b 5.816 _cell_length_c 8.372 _cell_angle_alpha 100.184 _cell_angle_beta 108.037 _cell_angle_gamma 107.432 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnBiF5 _chemical_formula_sum 'Zn2 Bi2 F10' _cell_volume 245.160 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.256 0.504 0.749 1.0 Zn Zn1 1 0.740 0.490 0.248 1.0 Bi Bi2 1 1.000 0.997 0.998 1.0 Bi Bi3 1 0.496 0.996 0.497 1.0 F F4 1 0.388 0.134 0.244 1.0 F F5 1 0.606 0.855 0.748 1.0 F F6 1 0.576 0.676 0.357 1.0 F F7 1 0.834 0.221 0.147 1.0 F F8 1 0.777 0.668 0.066 1.0 F F9 1 0.098 0.706 0.433 1.0 F F10 1 0.237 0.339 0.940 1.0 F F11 1 0.897 0.289 0.566 1.0 F F12 1 0.172 0.779 0.852 1.0 F F13 1 0.427 0.319 0.645 1.0 [/CIF]

Li3Mn(CoO3)2

C2/m

monoclinic

Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(2)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Li(1)-O(3) bond lengths are 2.09 Å. All Li(1)-O(2) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(2)-O(2) bond length is 2.13 Å. Both Li(2)-O(3) bond lengths are 2.16 Å. There is one shorter (2.08 Å) and two longer (2.22 Å) Li(2)-O(1) bond lengths. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Mn(1)-O(1) bond lengths are 1.92 Å. All Mn(1)-O(2) bond lengths are 2.10 Å. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. The Co(1)-O(2) bond length is 1.92 Å. Both Co(1)-O(1) bond lengths are 2.11 Å. There is one shorter (1.93 Å) and two longer (2.10 Å) Co(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(2)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

[CIF] data_Li3Mn(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.046 _cell_length_b 6.035 _cell_length_c 6.423 _cell_angle_alpha 104.349 _cell_angle_beta 103.716 _cell_angle_gamma 90.011 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn(CoO3)2 _chemical_formula_sum 'Li3 Mn1 Co2 O6' _cell_volume 110.908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.000 0.997 0.999 1.0 Co Co1 1 0.334 0.670 0.667 1.0 Li Li2 1 0.667 0.833 0.333 1.0 Li Li3 1 0.998 0.503 0.996 1.0 Li Li4 1 0.335 0.164 0.671 1.0 Mn Mn5 1 0.667 0.333 0.333 1.0 O O6 1 0.508 0.241 0.016 1.0 O O7 1 0.825 0.425 0.651 1.0 O O8 1 0.174 0.577 0.349 1.0 O O9 1 0.159 0.090 0.318 1.0 O O10 1 0.840 0.913 0.680 1.0 O O11 1 0.493 0.754 0.987 1.0 [/CIF]

Eu2O3.MoO3

C2/c

monoclinic

Eu2O3.MoO3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the second Eu site, Eu(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(6) atoms. In the third Eu site, Eu(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Mo(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Eu(3) and one Mo(1) atom. In the second O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu(3) and one Mo(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Eu(1) and one Mo(1) atom. In the fourth O site, O(6) is bonded to two equivalent Eu(2) and two equivalent Eu(3) atoms to form OEu4 tetrahedra that share corners with two equivalent O(6)Eu4 tetrahedra, corners with four equivalent O(1)Eu3Mo tetrahedra, an edgeedge with one O(1)Eu3Mo tetrahedra, and edges with three equivalent O(6)Eu4 tetrahedra. In the fifth O site, O(1) is bonded to one Eu(1), one Eu(2), one Eu(3), and one Mo(1) atom to form OEu3Mo tetrahedra that share corners with two equivalent O(1)Eu3Mo tetrahedra, corners with four equivalent O(6)Eu4 tetrahedra, and an edgeedge with one O(6)Eu4 tetrahedra. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), and one Mo(1) atom.

Eu2O3.MoO3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. Both Eu(1)-O(1) bond lengths are 2.27 Å. Both Eu(1)-O(2) bond lengths are 2.51 Å. There are two shorter (2.47 Å) and two longer (2.49 Å) Eu(1)-O(5) bond lengths. In the second Eu site, Eu(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(6) atoms. Both Eu(2)-O(1) bond lengths are 2.33 Å. Both Eu(2)-O(2) bond lengths are 2.75 Å. There are two shorter (2.32 Å) and two longer (2.40 Å) Eu(2)-O(6) bond lengths. In the third Eu site, Eu(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. The Eu(3)-O(1) bond length is 2.34 Å. The Eu(3)-O(2) bond length is 2.68 Å. There is one shorter (2.51 Å) and one longer (2.60 Å) Eu(3)-O(3) bond length. There is one shorter (2.44 Å) and one longer (2.45 Å) Eu(3)-O(4) bond length. There is one shorter (2.24 Å) and one longer (2.34 Å) Eu(3)-O(6) bond length. Mo(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Mo(1)-O(1) bond length is 2.19 Å. The Mo(1)-O(2) bond length is 1.81 Å. The Mo(1)-O(3) bond length is 1.79 Å. The Mo(1)-O(4) bond length is 1.83 Å. The Mo(1)-O(5) bond length is 1.78 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Eu(3) and one Mo(1) atom. In the second O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu(3) and one Mo(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Eu(1) and one Mo(1) atom. In the fourth O site, O(6) is bonded to two equivalent Eu(2) and two equivalent Eu(3) atoms to form OEu4 tetrahedra that share corners with two equivalent O(6)Eu4 tetrahedra, corners with four equivalent O(1)Eu3Mo tetrahedra, an edgeedge with one O(1)Eu3Mo tetrahedra, and edges with three equivalent O(6)Eu4 tetrahedra. In the fifth O site, O(1) is bonded to one Eu(1), one Eu(2), one Eu(3), and one Mo(1) atom to form OEu3Mo tetrahedra that share corners with two equivalent O(1)Eu3Mo tetrahedra, corners with four equivalent O(6)Eu4 tetrahedra, and an edgeedge with one O(6)Eu4 tetrahedra. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), and one Mo(1) atom.

[CIF] data_Eu2MoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.435 _cell_length_b 10.025 _cell_length_c 10.025 _cell_angle_alpha 68.192 _cell_angle_beta 75.413 _cell_angle_gamma 75.413 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2MoO6 _chemical_formula_sum 'Eu8 Mo4 O24' _cell_volume 483.126 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.250 0.367 0.633 1.0 Eu Eu1 1 0.750 0.633 0.367 1.0 Eu Eu2 1 0.250 0.887 0.113 1.0 Eu Eu3 1 0.750 0.113 0.887 1.0 Eu Eu4 1 0.388 0.947 0.710 1.0 Eu Eu5 1 0.612 0.053 0.290 1.0 Eu Eu6 1 0.112 0.290 0.053 1.0 Eu Eu7 1 0.888 0.710 0.947 1.0 Mo Mo8 1 0.062 0.798 0.510 1.0 Mo Mo9 1 0.938 0.202 0.490 1.0 Mo Mo10 1 0.438 0.490 0.202 1.0 Mo Mo11 1 0.562 0.510 0.798 1.0 O O12 1 0.085 0.162 0.688 1.0 O O13 1 0.915 0.838 0.312 1.0 O O14 1 0.415 0.312 0.838 1.0 O O15 1 0.585 0.688 0.162 1.0 O O16 1 0.362 0.828 0.383 1.0 O O17 1 0.638 0.172 0.617 1.0 O O18 1 0.138 0.617 0.172 1.0 O O19 1 0.862 0.383 0.828 1.0 O O20 1 0.137 0.784 0.679 1.0 O O21 1 0.863 0.216 0.321 1.0 O O22 1 0.363 0.321 0.216 1.0 O O23 1 0.637 0.679 0.784 1.0 O O24 1 0.231 0.065 0.478 1.0 O O25 1 0.769 0.935 0.522 1.0 O O26 1 0.269 0.522 0.935 1.0 O O27 1 0.731 0.478 0.065 1.0 O O28 1 0.012 0.618 0.545 1.0 O O29 1 0.988 0.382 0.455 1.0 O O30 1 0.488 0.455 0.382 1.0 O O31 1 0.512 0.545 0.618 1.0 O O32 1 0.573 0.921 0.896 1.0 O O33 1 0.427 0.079 0.104 1.0 O O34 1 0.927 0.104 0.079 1.0 O O35 1 0.073 0.896 0.921 1.0 [/CIF]

V5W5Si6

Cm

monoclinic

V5W5Si6 is Khatyrkite-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one W(3), two equivalent W(4), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to two equivalent V(3), one W(2), two equivalent W(4), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. In the third V site, V(3) is bonded in a 15-coordinate geometry to one V(5), two equivalent V(2), one W(2), one W(3), two equivalent W(1), two equivalent W(4), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(2) atoms. In the fourth V site, V(4) is bonded in a 9-coordinate geometry to one W(1), two equivalent W(4), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the fifth V site, V(5) is bonded in a 11-coordinate geometry to one V(3), two equivalent W(3), two equivalent W(4), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(2) atoms. There are four inequivalent W sites. In the first W site, W(1) is bonded in a 7-coordinate geometry to one V(4), two equivalent V(3), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(3) atoms. In the second W site, W(2) is bonded in a 7-coordinate geometry to one V(2), one V(3), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. In the third W site, W(3) is bonded in a 9-coordinate geometry to one V(1), one V(3), two equivalent V(5), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. In the fourth W site, W(4) is bonded in a 11-coordinate geometry to one V(1), one V(2), one V(3), one V(4), one V(5), two equivalent W(4), one Si(2), one Si(3), one Si(4), and one Si(5) atom. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one V(1), one V(2), one V(3), one V(4), one V(5), one W(1), one W(2), one W(3), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one V(2), one V(4), two equivalent V(3), two equivalent V(5), one W(1), one W(3), and two equivalent W(4) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one V(1), one V(3), one V(5), two equivalent V(4), one W(2), two equivalent W(1), and two equivalent W(4) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one V(2), one V(4), one V(5), two equivalent V(1), one W(2), two equivalent W(3), and two equivalent W(4) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to one V(1), one V(3), two equivalent V(2), one W(1), one W(3), two equivalent W(2), and two equivalent W(4) atoms.

V5W5Si6 is Khatyrkite-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one W(3), two equivalent W(4), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. The V(1)-W(3) bond length is 2.73 Å. Both V(1)-W(4) bond lengths are 2.99 Å. The V(1)-Si(3) bond length is 2.47 Å. The V(1)-Si(5) bond length is 2.50 Å. Both V(1)-Si(1) bond lengths are 2.55 Å. Both V(1)-Si(4) bond lengths are 2.84 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to two equivalent V(3), one W(2), two equivalent W(4), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. Both V(2)-V(3) bond lengths are 2.84 Å. The V(2)-W(2) bond length is 2.72 Å. Both V(2)-W(4) bond lengths are 2.99 Å. The V(2)-Si(2) bond length is 2.50 Å. The V(2)-Si(4) bond length is 2.48 Å. Both V(2)-Si(1) bond lengths are 2.55 Å. Both V(2)-Si(5) bond lengths are 2.82 Å. In the third V site, V(3) is bonded in a 15-coordinate geometry to one V(5), two equivalent V(2), one W(2), one W(3), two equivalent W(1), two equivalent W(4), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(2) atoms. The V(3)-V(5) bond length is 2.70 Å. The V(3)-W(2) bond length is 3.18 Å. The V(3)-W(3) bond length is 3.17 Å. Both V(3)-W(1) bond lengths are 3.20 Å. Both V(3)-W(4) bond lengths are 2.98 Å. The V(3)-Si(3) bond length is 2.49 Å. The V(3)-Si(5) bond length is 2.49 Å. Both V(3)-Si(1) bond lengths are 2.59 Å. Both V(3)-Si(2) bond lengths are 2.82 Å. In the fourth V site, V(4) is bonded in a 9-coordinate geometry to one W(1), two equivalent W(4), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. The V(4)-W(1) bond length is 2.72 Å. Both V(4)-W(4) bond lengths are 2.98 Å. The V(4)-Si(2) bond length is 2.52 Å. The V(4)-Si(4) bond length is 2.50 Å. Both V(4)-Si(1) bond lengths are 2.55 Å. Both V(4)-Si(3) bond lengths are 2.81 Å. In the fifth V site, V(5) is bonded in a 11-coordinate geometry to one V(3), two equivalent W(3), two equivalent W(4), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(2) atoms. Both V(5)-W(3) bond lengths are 2.85 Å. Both V(5)-W(4) bond lengths are 2.96 Å. The V(5)-Si(3) bond length is 2.45 Å. The V(5)-Si(4) bond length is 2.50 Å. Both V(5)-Si(1) bond lengths are 2.53 Å. Both V(5)-Si(2) bond lengths are 2.83 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded in a 7-coordinate geometry to one V(4), two equivalent V(3), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(3) atoms. The W(1)-Si(2) bond length is 2.48 Å. The W(1)-Si(5) bond length is 2.56 Å. Both W(1)-Si(1) bond lengths are 2.58 Å. Both W(1)-Si(3) bond lengths are 2.85 Å. In the second W site, W(2) is bonded in a 7-coordinate geometry to one V(2), one V(3), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. The W(2)-Si(3) bond length is 2.59 Å. The W(2)-Si(4) bond length is 2.50 Å. Both W(2)-Si(1) bond lengths are 2.58 Å. Both W(2)-Si(5) bond lengths are 2.84 Å. In the third W site, W(3) is bonded in a 9-coordinate geometry to one V(1), one V(3), two equivalent V(5), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. The W(3)-Si(2) bond length is 2.54 Å. The W(3)-Si(5) bond length is 2.48 Å. Both W(3)-Si(1) bond lengths are 2.55 Å. Both W(3)-Si(4) bond lengths are 2.82 Å. In the fourth W site, W(4) is bonded in a 11-coordinate geometry to one V(1), one V(2), one V(3), one V(4), one V(5), two equivalent W(4), one Si(2), one Si(3), one Si(4), and one Si(5) atom. Both W(4)-W(4) bond lengths are 2.48 Å. The W(4)-Si(2) bond length is 2.59 Å. The W(4)-Si(3) bond length is 2.62 Å. The W(4)-Si(4) bond length is 2.59 Å. The W(4)-Si(5) bond length is 2.60 Å. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one V(1), one V(2), one V(3), one V(4), one V(5), one W(1), one W(2), one W(3), and two equivalent Si(1) atoms. There is one shorter (2.46 Å) and one longer (2.50 Å) Si(1)-Si(1) bond length. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one V(2), one V(4), two equivalent V(3), two equivalent V(5), one W(1), one W(3), and two equivalent W(4) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one V(1), one V(3), one V(5), two equivalent V(4), one W(2), two equivalent W(1), and two equivalent W(4) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one V(2), one V(4), one V(5), two equivalent V(1), one W(2), two equivalent W(3), and two equivalent W(4) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to one V(1), one V(3), two equivalent V(2), one W(1), one W(3), two equivalent W(2), and two equivalent W(4) atoms.

[CIF] data_V5Si6W5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.959 _cell_length_b 7.151 _cell_length_c 7.159 _cell_angle_alpha 96.639 _cell_angle_beta 110.265 _cell_angle_gamma 69.712 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5Si6W5 _chemical_formula_sum 'V5 Si6 W5' _cell_volume 223.400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.427 0.850 0.704 1.0 V V1 1 0.573 0.150 0.297 1.0 V V2 1 0.926 0.298 0.151 1.0 V V3 1 0.071 0.704 0.847 1.0 V V4 1 0.725 0.701 0.152 1.0 Si Si5 1 0.255 0.996 0.002 1.0 Si Si6 1 0.750 0.996 0.002 1.0 Si Si7 1 0.331 0.498 0.161 1.0 Si Si8 1 0.668 0.508 0.843 1.0 Si Si9 1 0.830 0.839 0.498 1.0 Si Si10 1 0.168 0.160 0.496 1.0 W W11 1 0.276 0.299 0.850 1.0 W W12 1 0.776 0.150 0.702 1.0 W W13 1 0.224 0.849 0.298 1.0 W W14 1 0.249 0.500 0.499 1.0 W W15 1 0.749 0.500 0.499 1.0 [/CIF]

MgFe8(O7F)2

P1

triclinic

MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(13), and one O(6) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(7)O5 trigonal bipyramids, an edgeedge with one Fe(4)O5F octahedra, and an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form edge-sharing FeO6 octahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share an edgeedge with one Fe(4)O5F octahedra and an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(7)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5F octahedra, and an edgeedge with one Fe(3)O5F octahedra. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(5), one O(6), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(7), one O(8), and one F(1) atom. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form distorted corner-sharing FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-51°. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), one O(7), and one F(1) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(4) atom.

MgFe8(O7F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(13), and one O(6) atom. The Mg(1)-O(10) bond length is 1.98 Å. The Mg(1)-O(12) bond length is 1.90 Å. The Mg(1)-O(13) bond length is 1.91 Å. The Mg(1)-O(6) bond length is 1.98 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(7)O5 trigonal bipyramids, an edgeedge with one Fe(4)O5F octahedra, and an edgeedge with one Fe(2)O6 octahedra. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(12) bond length is 1.97 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(5) bond length is 2.05 Å. The Fe(1)-O(9) bond length is 2.04 Å. The Fe(1)-F(2) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form edge-sharing FeO6 octahedra. The Fe(2)-O(1) bond length is 1.87 Å. The Fe(2)-O(10) bond length is 2.08 Å. The Fe(2)-O(12) bond length is 1.87 Å. The Fe(2)-O(13) bond length is 1.93 Å. The Fe(2)-O(4) bond length is 1.90 Å. The Fe(2)-O(6) bond length is 2.09 Å. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share an edgeedge with one Fe(4)O5F octahedra and an edgeedge with one Fe(2)O6 octahedra. The Fe(3)-O(13) bond length is 1.88 Å. The Fe(3)-O(14) bond length is 1.95 Å. The Fe(3)-O(2) bond length is 1.78 Å. The Fe(3)-O(4) bond length is 2.07 Å. The Fe(3)-O(7) bond length is 1.96 Å. The Fe(3)-F(1) bond length is 2.14 Å. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(7)O5 trigonal bipyramids, an edgeedge with one Fe(1)O5F octahedra, and an edgeedge with one Fe(3)O5F octahedra. The Fe(4)-O(11) bond length is 2.03 Å. The Fe(4)-O(14) bond length is 2.07 Å. The Fe(4)-O(2) bond length is 1.94 Å. The Fe(4)-O(3) bond length is 1.99 Å. The Fe(4)-O(8) bond length is 2.04 Å. The Fe(4)-F(2) bond length is 1.98 Å. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(5), one O(6), and one O(9) atom. The Fe(5)-O(1) bond length is 1.90 Å. The Fe(5)-O(10) bond length is 2.08 Å. The Fe(5)-O(5) bond length is 1.95 Å. The Fe(5)-O(6) bond length is 2.06 Å. The Fe(5)-O(9) bond length is 1.94 Å. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(7), one O(8), and one F(1) atom. The Fe(6)-O(11) bond length is 1.98 Å. The Fe(6)-O(14) bond length is 1.92 Å. The Fe(6)-O(7) bond length is 1.97 Å. The Fe(6)-O(8) bond length is 1.96 Å. The Fe(6)-F(1) bond length is 2.17 Å. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form distorted corner-sharing FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-51°. The Fe(7)-O(11) bond length is 1.93 Å. The Fe(7)-O(3) bond length is 2.02 Å. The Fe(7)-O(5) bond length is 1.93 Å. The Fe(7)-O(8) bond length is 1.91 Å. The Fe(7)-O(9) bond length is 1.93 Å. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), one O(7), and one F(1) atom. The Fe(8)-O(10) bond length is 2.07 Å. The Fe(8)-O(4) bond length is 1.87 Å. The Fe(8)-O(6) bond length is 2.06 Å. The Fe(8)-O(7) bond length is 1.91 Å. The Fe(8)-F(1) bond length is 2.04 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(4) atom.

[CIF] data_MgFe8(O7F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.173 _cell_length_b 5.175 _cell_length_c 11.605 _cell_angle_alpha 90.645 _cell_angle_beta 89.401 _cell_angle_gamma 102.090 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe8(O7F)2 _chemical_formula_sum 'Mg1 Fe8 O14 F2' _cell_volume 303.739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.699 0.294 0.256 1.0 Fe Fe1 1 0.006 0.990 0.998 1.0 Fe Fe2 1 0.031 0.964 0.251 1.0 Fe Fe3 1 0.029 0.022 0.503 1.0 Fe Fe4 1 0.003 0.984 0.749 1.0 Fe Fe5 1 0.419 0.579 0.119 1.0 Fe Fe6 1 0.581 0.394 0.633 1.0 Fe Fe7 1 0.426 0.570 0.868 1.0 Fe Fe8 1 0.409 0.576 0.385 1.0 O O9 1 0.181 0.813 0.128 1.0 O O10 1 0.166 0.856 0.614 1.0 O O11 1 0.173 0.820 0.873 1.0 O O12 1 0.185 0.817 0.375 1.0 O O13 1 0.275 0.341 0.993 1.0 O O14 1 0.322 0.311 0.250 1.0 O O15 1 0.342 0.310 0.501 1.0 O O16 1 0.310 0.305 0.753 1.0 O O17 1 0.656 0.719 0.993 1.0 O O18 1 0.685 0.673 0.254 1.0 O O19 1 0.687 0.678 0.749 1.0 O O20 1 0.865 0.125 0.139 1.0 O O21 1 0.873 0.138 0.373 1.0 O O22 1 0.833 0.170 0.622 1.0 F F23 1 0.707 0.686 0.500 1.0 F F24 1 0.832 0.158 0.872 1.0 [/CIF]

Sc5Ru3

P6_3/mcm

hexagonal

Sc5Ru3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to six equivalent Ru(1) atoms. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to five equivalent Ru(1) atoms. Ru(1) is bonded in a 9-coordinate geometry to four equivalent Sc(1) and five equivalent Sc(2) atoms.

Sc5Ru3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to six equivalent Ru(1) atoms. All Sc(1)-Ru(1) bond lengths are 2.79 Å. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to five equivalent Ru(1) atoms. There are a spread of Sc(2)-Ru(1) bond distances ranging from 2.65-3.14 Å. Ru(1) is bonded in a 9-coordinate geometry to four equivalent Sc(1) and five equivalent Sc(2) atoms.

[CIF] data_Sc5Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.861 _cell_length_b 7.772 _cell_length_c 7.772 _cell_angle_alpha 120.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Ru3 _chemical_formula_sum 'Sc10 Ru6' _cell_volume 306.645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.667 0.333 1.0 Sc Sc1 1 0.000 0.333 0.667 1.0 Sc Sc2 1 0.500 0.333 0.667 1.0 Sc Sc3 1 0.500 0.667 0.333 1.0 Sc Sc4 1 0.750 0.743 0.743 1.0 Sc Sc5 1 0.250 0.257 0.257 1.0 Sc Sc6 1 0.750 0.000 0.257 1.0 Sc Sc7 1 0.250 0.000 0.743 1.0 Sc Sc8 1 0.750 0.257 0.000 1.0 Sc Sc9 1 0.250 0.743 0.000 1.0 Ru Ru10 1 0.750 0.402 0.402 1.0 Ru Ru11 1 0.250 0.598 0.598 1.0 Ru Ru12 1 0.750 0.000 0.598 1.0 Ru Ru13 1 0.250 0.000 0.402 1.0 Ru Ru14 1 0.750 0.598 0.000 1.0 Ru Ru15 1 0.250 0.402 0.000 1.0 [/CIF]

HoNiBi

F-43m

cubic

HoNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Ho(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1) and six equivalent Bi(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to four equivalent Ho(1) and four equivalent Bi(1) atoms. Bi(1) is bonded in a distorted q6 geometry to six equivalent Ho(1) and four equivalent Ni(1) atoms.

HoNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Ho(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1) and six equivalent Bi(1) atoms. All Ho(1)-Ni(1) bond lengths are 2.78 Å. All Ho(1)-Bi(1) bond lengths are 3.21 Å. Ni(1) is bonded in a body-centered cubic geometry to four equivalent Ho(1) and four equivalent Bi(1) atoms. All Ni(1)-Bi(1) bond lengths are 2.78 Å. Bi(1) is bonded in a distorted q6 geometry to six equivalent Ho(1) and four equivalent Ni(1) atoms.

[CIF] data_HoNiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.536 _cell_length_b 4.536 _cell_length_c 4.536 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoNiBi _chemical_formula_sum 'Ho1 Ni1 Bi1' _cell_volume 65.980 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.500 0.500 0.500 1.0 Ni Ni1 1 0.750 0.750 0.750 1.0 Bi Bi2 1 0.000 0.000 0.000 1.0 [/CIF]

La2LiRuO6

P2_1/c

monoclinic

La2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent La(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Ru(1) atom.

La2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Both Li(1)-O(1) bond lengths are 2.10 Å. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(3) bond lengths are 2.17 Å. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.40 Å) and one longer (2.46 Å) La(1)-O(1) bond length. There are a spread of La(1)-O(2) bond distances ranging from 2.45-2.77 Å. There are a spread of La(1)-O(3) bond distances ranging from 2.43-2.73 Å. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Both Ru(1)-O(1) bond lengths are 1.98 Å. Both Ru(1)-O(2) bond lengths are 1.99 Å. Both Ru(1)-O(3) bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent La(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent La(1), and one Ru(1) atom.

[CIF] data_LiLa2RuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.795 _cell_length_b 5.567 _cell_length_c 9.637 _cell_angle_alpha 54.890 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2RuO6 _chemical_formula_sum 'Li2 La4 Ru2 O12' _cell_volume 254.302 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.000 1.0 Li Li1 1 0.500 0.500 0.500 1.0 La La2 1 0.560 0.737 0.751 1.0 La La3 1 0.060 0.263 0.749 1.0 La La4 1 0.440 0.263 0.249 1.0 La La5 1 0.940 0.737 0.251 1.0 Ru Ru6 1 0.500 0.000 0.000 1.0 Ru Ru7 1 0.000 0.000 0.500 1.0 O O8 1 0.027 0.153 0.258 1.0 O O9 1 0.527 0.847 0.242 1.0 O O10 1 0.973 0.847 0.742 1.0 O O11 1 0.473 0.153 0.758 1.0 O O12 1 0.285 0.764 0.549 1.0 O O13 1 0.785 0.236 0.951 1.0 O O14 1 0.690 0.666 0.045 1.0 O O15 1 0.190 0.334 0.455 1.0 O O16 1 0.310 0.334 0.955 1.0 O O17 1 0.810 0.666 0.545 1.0 O O18 1 0.215 0.764 0.049 1.0 O O19 1 0.715 0.236 0.451 1.0 [/CIF]

MgV4Cu3O14

P1

triclinic

MgV4Cu3O14 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form MgO5 trigonal bipyramids that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(2)O5 trigonal bipyramids. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(2)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Mg(1)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(1), one O(11), one O(6), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Cu(2)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(1)O5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(10), one O(14), one O(4), and one O(7) atom to form VO4 tetrahedra that share a cornercorner with one V(4)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(2)O5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(10), one O(13), one O(3), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(2)O5 trigonal bipyramid, and corners with two equivalent Cu(3)O5 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(11), one O(3), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and edges with two equivalent Cu(3)O5 trigonal bipyramids. In the second Cu site, Cu(2) is bonded to one O(14), one O(2), one O(4), one O(6), and one O(8) atom to form CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. In the third Cu site, Cu(3) is bonded to one O(1), one O(13), one O(3), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(4), one Cu(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one Cu(1), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(3), one Cu(1), and one Cu(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(4) and one Cu(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(3) and one Cu(2) atom.

MgV4Cu3O14 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form MgO5 trigonal bipyramids that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(2)O5 trigonal bipyramids. The Mg(1)-O(12) bond length is 2.02 Å. The Mg(1)-O(2) bond length is 2.05 Å. The Mg(1)-O(4) bond length is 2.03 Å. The Mg(1)-O(6) bond length is 2.06 Å. The Mg(1)-O(8) bond length is 2.05 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(2)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The V(1)-O(12) bond length is 1.68 Å. The V(1)-O(2) bond length is 1.76 Å. The V(1)-O(5) bond length is 1.77 Å. The V(1)-O(9) bond length is 1.79 Å. In the second V site, V(2) is bonded to one O(1), one O(11), one O(6), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Cu(2)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The V(2)-O(1) bond length is 1.73 Å. The V(2)-O(11) bond length is 1.70 Å. The V(2)-O(6) bond length is 1.77 Å. The V(2)-O(9) bond length is 1.82 Å. In the third V site, V(3) is bonded to one O(10), one O(14), one O(4), and one O(7) atom to form VO4 tetrahedra that share a cornercorner with one V(4)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The V(3)-O(10) bond length is 1.81 Å. The V(3)-O(14) bond length is 1.70 Å. The V(3)-O(4) bond length is 1.71 Å. The V(3)-O(7) bond length is 1.79 Å. In the fourth V site, V(4) is bonded to one O(10), one O(13), one O(3), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(2)O5 trigonal bipyramid, and corners with two equivalent Cu(3)O5 trigonal bipyramids. The V(4)-O(10) bond length is 1.81 Å. The V(4)-O(13) bond length is 1.70 Å. The V(4)-O(3) bond length is 1.73 Å. The V(4)-O(8) bond length is 1.78 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(11), one O(3), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and edges with two equivalent Cu(3)O5 trigonal bipyramids. The Cu(1)-O(1) bond length is 2.39 Å. The Cu(1)-O(11) bond length is 1.91 Å. The Cu(1)-O(3) bond length is 1.94 Å. The Cu(1)-O(5) bond length is 1.97 Å. The Cu(1)-O(7) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded to one O(14), one O(2), one O(4), one O(6), and one O(8) atom to form CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The Cu(2)-O(14) bond length is 1.92 Å. The Cu(2)-O(2) bond length is 2.00 Å. The Cu(2)-O(4) bond length is 2.31 Å. The Cu(2)-O(6) bond length is 1.97 Å. The Cu(2)-O(8) bond length is 1.98 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(13), one O(3), one O(5), and one O(7) atom to form distorted CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. The Cu(3)-O(1) bond length is 1.94 Å. The Cu(3)-O(13) bond length is 1.93 Å. The Cu(3)-O(3) bond length is 2.35 Å. The Cu(3)-O(5) bond length is 2.00 Å. The Cu(3)-O(7) bond length is 1.96 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(4), one Cu(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one Cu(1), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(3), one Cu(1), and one Cu(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(4) and one Cu(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(3) and one Cu(2) atom.

[CIF] data_MgV4Cu3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.634 _cell_length_b 5.689 _cell_length_c 10.265 _cell_angle_alpha 104.015 _cell_angle_beta 103.423 _cell_angle_gamma 92.208 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV4Cu3O14 _chemical_formula_sum 'Mg1 V4 Cu3 O14' _cell_volume 308.946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.911 0.762 0.022 1.0 V V1 1 0.493 0.049 0.212 1.0 V V2 1 0.952 0.497 0.289 1.0 V V3 1 0.499 0.953 0.786 1.0 V V4 1 0.050 0.497 0.712 1.0 Cu Cu5 1 0.269 0.123 0.488 1.0 Cu Cu6 1 0.116 0.265 0.986 1.0 Cu Cu7 1 0.737 0.877 0.513 1.0 O O8 1 0.961 0.785 0.396 1.0 O O9 1 0.200 0.028 0.101 1.0 O O10 1 0.039 0.210 0.602 1.0 O O11 1 0.784 0.973 0.893 1.0 O O12 1 0.489 0.983 0.372 1.0 O O13 1 0.026 0.510 0.132 1.0 O O14 1 0.511 0.014 0.625 1.0 O O15 1 0.979 0.484 0.870 1.0 O O16 1 0.642 0.350 0.248 1.0 O O17 1 0.357 0.646 0.752 1.0 O O18 1 0.148 0.330 0.371 1.0 O O19 1 0.658 0.849 0.131 1.0 O O20 1 0.853 0.665 0.631 1.0 O O21 1 0.330 0.150 0.869 1.0 [/CIF]

Ti2RuFe

Fm-3m

cubic

Ti2RuFe is Heusler structured and crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Fe(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Ti(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ti(1) atoms.

Ti2RuFe is Heusler structured and crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Fe(1) atoms. All Ti(1)-Ru(1) bond lengths are 2.61 Å. All Ti(1)-Fe(1) bond lengths are 2.61 Å. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Ti(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ti(1) atoms.

[CIF] data_Ti2FeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.258 _cell_length_b 4.258 _cell_length_c 4.258 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2FeRu _chemical_formula_sum 'Ti2 Fe1 Ru1' _cell_volume 54.570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.250 0.250 0.250 1.0 Ti Ti1 1 0.750 0.750 0.750 1.0 Fe Fe2 1 0.500 0.500 0.500 1.0 Ru Ru3 1 0.000 0.000 0.000 1.0 [/CIF]

ZrMn6Ge6

P6/mmm

hexagonal

ZrMn6Ge6 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to two equivalent Ge(1) and six equivalent Ge(2) atoms to form distorted edge-sharing ZrGe8 hexagonal bipyramids. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Zr(1), six equivalent Mn(1), and one Ge(1) atom. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Mn(1) atoms. In the third Ge site, Ge(3) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms.

ZrMn6Ge6 crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to two equivalent Ge(1) and six equivalent Ge(2) atoms to form distorted edge-sharing ZrGe8 hexagonal bipyramids. Both Zr(1)-Ge(1) bond lengths are 2.76 Å. All Zr(1)-Ge(2) bond lengths are 2.95 Å. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. Both Mn(1)-Ge(1) bond lengths are 2.65 Å. Both Mn(1)-Ge(2) bond lengths are 2.52 Å. Both Mn(1)-Ge(3) bond lengths are 2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Zr(1), six equivalent Mn(1), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.64 Å. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Mn(1) atoms. In the third Ge site, Ge(3) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms.

[CIF] data_Zr(MnGe)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.110 _cell_length_b 5.110 _cell_length_c 8.152 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(MnGe)6 _chemical_formula_sum 'Zr1 Mn6 Ge6' _cell_volume 184.328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 1.000 1.000 0.500 1.0 Mn Mn1 1 0.500 1.000 0.250 1.0 Mn Mn2 1 0.500 0.500 0.250 1.0 Mn Mn3 1 0.000 0.500 0.250 1.0 Mn Mn4 1 0.500 1.000 0.750 1.0 Mn Mn5 1 0.500 0.500 0.750 1.0 Mn Mn6 1 0.000 0.500 0.750 1.0 Ge Ge7 1 0.000 0.000 0.162 1.0 Ge Ge8 1 1.000 1.000 0.838 1.0 Ge Ge9 1 0.333 0.667 0.500 1.0 Ge Ge10 1 0.667 0.333 0.500 1.0 Ge Ge11 1 0.333 0.667 1.000 1.0 Ge Ge12 1 0.667 0.333 1.000 1.0 [/CIF]

Rb2Ga2B2O7

P2_1/c

monoclinic

Rb2Ga2B2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(2), one O(7), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. In the second Rb site, Rb(2) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(5) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form corner-sharing GaO4 tetrahedra. In the second Ga site, Ga(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing GaO4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Ga(1), and one B(2) atom. In the second O site, O(7) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), one Ga(1), and one B(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ga(1), and one B(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Rb(1), one Ga(2), and one B(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Rb(2), one Ga(2), and one B(2) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ga(2), and one B(2) atom. In the seventh O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Rb(2), one Ga(1), and one Ga(2) atom.

Rb2Ga2B2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(2), one O(7), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. The Rb(1)-O(2) bond length is 2.76 Å. The Rb(1)-O(7) bond length is 3.45 Å. There is one shorter (3.03 Å) and one longer (3.09 Å) Rb(1)-O(1) bond length. There is one shorter (3.07 Å) and one longer (3.17 Å) Rb(1)-O(4) bond length. There is one shorter (2.98 Å) and one longer (3.02 Å) Rb(1)-O(6) bond length. In the second Rb site, Rb(2) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(5) atoms. The Rb(2)-O(3) bond length is 3.08 Å. The Rb(2)-O(7) bond length is 2.88 Å. There is one shorter (2.96 Å) and one longer (3.06 Å) Rb(2)-O(5) bond length. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form corner-sharing GaO4 tetrahedra. The Ga(1)-O(1) bond length is 1.86 Å. The Ga(1)-O(5) bond length is 1.83 Å. The Ga(1)-O(6) bond length is 1.87 Å. The Ga(1)-O(7) bond length is 1.87 Å. In the second Ga site, Ga(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing GaO4 tetrahedra. The Ga(2)-O(2) bond length is 1.86 Å. The Ga(2)-O(3) bond length is 1.87 Å. The Ga(2)-O(4) bond length is 1.86 Å. The Ga(2)-O(5) bond length is 1.83 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(7) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(7) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. The B(2)-O(3) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.39 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Ga(1), and one B(2) atom. In the second O site, O(7) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), one Ga(1), and one B(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ga(1), and one B(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Rb(1), one Ga(2), and one B(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Rb(2), one Ga(2), and one B(2) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ga(2), and one B(2) atom. In the seventh O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Rb(2), one Ga(1), and one Ga(2) atom.

[CIF] data_Rb2Ga2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.867 _cell_length_b 8.927 _cell_length_c 12.168 _cell_angle_alpha 75.543 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ga2B2O7 _chemical_formula_sum 'Rb8 Ga8 B8 O28' _cell_volume 827.525 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.372 0.467 0.127 1.0 Rb Rb1 1 0.375 0.947 0.651 1.0 Rb Rb2 1 0.625 0.053 0.349 1.0 Rb Rb3 1 0.875 0.053 0.849 1.0 Rb Rb4 1 0.872 0.533 0.373 1.0 Rb Rb5 1 0.128 0.467 0.627 1.0 Rb Rb6 1 0.125 0.947 0.151 1.0 Rb Rb7 1 0.628 0.533 0.873 1.0 Ga Ga8 1 0.569 0.315 0.633 1.0 Ga Ga9 1 0.122 0.154 0.386 1.0 Ga Ga10 1 0.622 0.846 0.114 1.0 Ga Ga11 1 0.378 0.154 0.886 1.0 Ga Ga12 1 0.069 0.685 0.867 1.0 Ga Ga13 1 0.878 0.846 0.614 1.0 Ga Ga14 1 0.931 0.315 0.133 1.0 Ga Ga15 1 0.431 0.685 0.367 1.0 B B16 1 0.092 0.345 0.913 1.0 B B17 1 0.629 0.185 0.061 1.0 B B18 1 0.408 0.345 0.413 1.0 B B19 1 0.371 0.815 0.939 1.0 B B20 1 0.871 0.185 0.561 1.0 B B21 1 0.908 0.655 0.087 1.0 B B22 1 0.592 0.655 0.587 1.0 B B23 1 0.129 0.815 0.439 1.0 O O24 1 0.991 0.516 0.134 1.0 O O25 1 0.807 0.716 0.158 1.0 O O26 1 0.009 0.484 0.866 1.0 O O27 1 0.214 0.955 0.419 1.0 O O28 1 0.028 0.213 0.509 1.0 O O29 1 0.534 0.176 0.771 1.0 O O30 1 0.491 0.484 0.366 1.0 O O31 1 0.528 0.787 0.991 1.0 O O32 1 0.201 0.691 0.406 1.0 O O33 1 0.509 0.516 0.634 1.0 O O34 1 0.714 0.045 0.081 1.0 O O35 1 0.799 0.309 0.594 1.0 O O36 1 0.193 0.284 0.842 1.0 O O37 1 0.966 0.176 0.271 1.0 O O38 1 0.307 0.284 0.342 1.0 O O39 1 0.472 0.213 0.009 1.0 O O40 1 0.432 0.261 0.523 1.0 O O41 1 0.299 0.691 0.906 1.0 O O42 1 0.972 0.787 0.491 1.0 O O43 1 0.693 0.716 0.658 1.0 O O44 1 0.568 0.739 0.477 1.0 O O45 1 0.466 0.824 0.229 1.0 O O46 1 0.286 0.955 0.919 1.0 O O47 1 0.068 0.261 0.023 1.0 O O48 1 0.701 0.309 0.094 1.0 O O49 1 0.786 0.045 0.581 1.0 O O50 1 0.932 0.739 0.977 1.0 O O51 1 0.034 0.824 0.729 1.0 [/CIF]

Y3Cu4Sn4

Immm

orthorhombic

Y3Cu4Sn4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Sn(1) and four equivalent Sn(2) atoms to form distorted edge-sharing YSn6 octahedra. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to six equivalent Cu(1), two equivalent Sn(1), and four equivalent Sn(2) atoms. Cu(1) is bonded in a 8-coordinate geometry to three equivalent Y(2), one Cu(1), one Sn(2), and three equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Y(1), two equivalent Y(2), and six equivalent Cu(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), four equivalent Y(2), two equivalent Cu(1), and one Sn(2) atom.

Y3Cu4Sn4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Sn(1) and four equivalent Sn(2) atoms to form distorted edge-sharing YSn6 octahedra. Both Y(1)-Sn(1) bond lengths are 3.17 Å. All Y(1)-Sn(2) bond lengths are 3.04 Å. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to six equivalent Cu(1), two equivalent Sn(1), and four equivalent Sn(2) atoms. All Y(2)-Cu(1) bond lengths are 3.16 Å. Both Y(2)-Sn(1) bond lengths are 3.15 Å. All Y(2)-Sn(2) bond lengths are 3.26 Å. Cu(1) is bonded in a 8-coordinate geometry to three equivalent Y(2), one Cu(1), one Sn(2), and three equivalent Sn(1) atoms. The Cu(1)-Cu(1) bond length is 2.59 Å. The Cu(1)-Sn(2) bond length is 2.63 Å. There are two shorter (2.66 Å) and one longer (2.72 Å) Cu(1)-Sn(1) bond length. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Y(1), two equivalent Y(2), and six equivalent Cu(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), four equivalent Y(2), two equivalent Cu(1), and one Sn(2) atom. The Sn(2)-Sn(2) bond length is 2.81 Å.

[CIF] data_Y3(CuSn)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.406 _cell_length_b 8.406 _cell_length_c 8.406 _cell_angle_alpha 149.274 _cell_angle_beta 131.259 _cell_angle_gamma 58.729 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3(CuSn)4 _chemical_formula_sum 'Y3 Cu4 Sn4' _cell_volume 226.355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.500 0.000 0.500 1.0 Y Y1 1 0.868 0.868 0.000 1.0 Y Y2 1 0.132 0.132 0.000 1.0 Cu Cu3 1 0.484 0.671 0.813 1.0 Cu Cu4 1 0.858 0.671 0.187 1.0 Cu Cu5 1 0.142 0.329 0.813 1.0 Cu Cu6 1 0.516 0.329 0.187 1.0 Sn Sn7 1 0.284 0.784 0.500 1.0 Sn Sn8 1 0.716 0.216 0.500 1.0 Sn Sn9 1 0.798 0.500 0.298 1.0 Sn Sn10 1 0.202 0.500 0.702 1.0 [/CIF]

La3Tl

I4/mmm

tetragonal

La3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent La(1), four equivalent La(2), and four equivalent Tl(1) atoms to form distorted LaLa8Tl4 cuboctahedra that share corners with twelve equivalent La(1)La8Tl4 cuboctahedra, edges with eight equivalent La(1)La8Tl4 cuboctahedra, edges with eight equivalent Tl(1)La12 cuboctahedra, faces with four equivalent Tl(1)La12 cuboctahedra, and faces with ten equivalent La(1)La8Tl4 cuboctahedra. In the second La site, La(2) is bonded in a distorted square co-planar geometry to eight equivalent La(1) and four equivalent Tl(1) atoms. Tl(1) is bonded to four equivalent La(2) and eight equivalent La(1) atoms to form TlLa12 cuboctahedra that share corners with four equivalent Tl(1)La12 cuboctahedra, edges with eight equivalent Tl(1)La12 cuboctahedra, edges with sixteen equivalent La(1)La8Tl4 cuboctahedra, faces with four equivalent Tl(1)La12 cuboctahedra, and faces with eight equivalent La(1)La8Tl4 cuboctahedra.

La3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent La(1), four equivalent La(2), and four equivalent Tl(1) atoms to form distorted LaLa8Tl4 cuboctahedra that share corners with twelve equivalent La(1)La8Tl4 cuboctahedra, edges with eight equivalent La(1)La8Tl4 cuboctahedra, edges with eight equivalent Tl(1)La12 cuboctahedra, faces with four equivalent Tl(1)La12 cuboctahedra, and faces with ten equivalent La(1)La8Tl4 cuboctahedra. All La(1)-La(1) bond lengths are 3.52 Å. All La(1)-La(2) bond lengths are 3.62 Å. All La(1)-Tl(1) bond lengths are 3.62 Å. In the second La site, La(2) is bonded in a distorted square co-planar geometry to eight equivalent La(1) and four equivalent Tl(1) atoms. All La(2)-Tl(1) bond lengths are 3.52 Å. Tl(1) is bonded to four equivalent La(2) and eight equivalent La(1) atoms to form TlLa12 cuboctahedra that share corners with four equivalent Tl(1)La12 cuboctahedra, edges with eight equivalent Tl(1)La12 cuboctahedra, edges with sixteen equivalent La(1)La8Tl4 cuboctahedra, faces with four equivalent Tl(1)La12 cuboctahedra, and faces with eight equivalent La(1)La8Tl4 cuboctahedra.

[CIF] data_La3Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.326 _cell_length_b 6.326 _cell_length_c 6.326 _cell_angle_alpha 133.639 _cell_angle_beta 133.639 _cell_angle_gamma 67.653 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Tl _chemical_formula_sum 'La3 Tl1' _cell_volume 130.314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.750 0.250 0.500 1.0 La La1 1 0.250 0.750 0.500 1.0 La La2 1 0.500 0.500 0.000 1.0 Tl Tl3 1 0.000 0.000 0.000 1.0 [/CIF]

MgPrRh

Pnma

orthorhombic

MgPrRh crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent Rh(1) atoms. Pr(1) is bonded in a 5-coordinate geometry to five equivalent Rh(1) atoms. Rh(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1) and five equivalent Pr(1) atoms.

MgPrRh crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent Rh(1) atoms. There are a spread of Mg(1)-Rh(1) bond distances ranging from 2.75-2.91 Å. Pr(1) is bonded in a 5-coordinate geometry to five equivalent Rh(1) atoms. There are two shorter (3.01 Å) and three longer (3.09 Å) Pr(1)-Rh(1) bond lengths. Rh(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1) and five equivalent Pr(1) atoms.

[CIF] data_PrMgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.165 _cell_length_b 7.274 _cell_length_c 8.742 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMgRh _chemical_formula_sum 'Pr4 Mg4 Rh4' _cell_volume 264.871 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.250 0.538 0.821 1.0 Pr Pr1 1 0.750 0.462 0.179 1.0 Pr Pr2 1 0.250 0.038 0.679 1.0 Pr Pr3 1 0.750 0.962 0.321 1.0 Mg Mg4 1 0.250 0.633 0.444 1.0 Mg Mg5 1 0.750 0.367 0.556 1.0 Mg Mg6 1 0.250 0.133 0.056 1.0 Mg Mg7 1 0.750 0.867 0.944 1.0 Rh Rh8 1 0.750 0.747 0.626 1.0 Rh Rh9 1 0.250 0.253 0.374 1.0 Rh Rh10 1 0.750 0.247 0.874 1.0 Rh Rh11 1 0.250 0.753 0.126 1.0 [/CIF]

BF3

P2_1/c

monoclinic

BF3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boron trifluoride molecules.

BF3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boron trifluoride molecules.

[CIF] data_BF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.576 _cell_length_b 7.128 _cell_length_c 13.481 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 108.435 _symmetry_Int_Tables_number 1 _chemical_formula_structural BF3 _chemical_formula_sum 'B8 F24' _cell_volume 417.193 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.861 0.234 0.135 1.0 B B1 1 0.139 0.266 0.635 1.0 B B2 1 0.520 0.277 0.884 1.0 B B3 1 0.520 0.777 0.616 1.0 B B4 1 0.480 0.223 0.384 1.0 B B5 1 0.861 0.734 0.365 1.0 B B6 1 0.480 0.723 0.116 1.0 B B7 1 0.139 0.766 0.865 1.0 F F8 1 0.745 0.771 0.279 1.0 F F9 1 0.079 0.650 0.365 1.0 F F10 1 0.921 0.850 0.865 1.0 F F11 1 0.758 0.786 0.448 1.0 F F12 1 0.255 0.729 0.779 1.0 F F13 1 0.749 0.430 0.852 1.0 F F14 1 0.251 0.070 0.352 1.0 F F15 1 0.279 0.805 0.573 1.0 F F16 1 0.721 0.695 0.073 1.0 F F17 1 0.745 0.271 0.221 1.0 F F18 1 0.537 0.596 0.628 1.0 F F19 1 0.758 0.286 0.052 1.0 F F20 1 0.242 0.714 0.948 1.0 F F21 1 0.251 0.570 0.148 1.0 F F22 1 0.921 0.350 0.635 1.0 F F23 1 0.463 0.404 0.372 1.0 F F24 1 0.242 0.214 0.552 1.0 F F25 1 0.079 0.150 0.135 1.0 F F26 1 0.463 0.904 0.128 1.0 F F27 1 0.255 0.229 0.721 1.0 F F28 1 0.721 0.195 0.427 1.0 F F29 1 0.537 0.096 0.872 1.0 F F30 1 0.749 0.930 0.648 1.0 F F31 1 0.279 0.305 0.927 1.0 [/CIF]

NbRh

Pmma

orthorhombic

NbRh is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to four equivalent Rh(1) and four equivalent Rh(2) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to two equivalent Rh(1) and six equivalent Rh(2) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded to two equivalent Nb(1) and six equivalent Nb(2) atoms to form a mixture of distorted face, corner, and edge-sharing RhNb8 cuboctahedra. In the second Rh site, Rh(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms.

NbRh is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to four equivalent Rh(1) and four equivalent Rh(2) atoms. There are two shorter (2.76 Å) and two longer (2.86 Å) Nb(1)-Rh(1) bond lengths. All Nb(1)-Rh(2) bond lengths are 2.77 Å. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to two equivalent Rh(1) and six equivalent Rh(2) atoms. Both Nb(2)-Rh(1) bond lengths are 2.76 Å. There are two shorter (2.80 Å) and four longer (2.82 Å) Nb(2)-Rh(2) bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded to two equivalent Nb(1) and six equivalent Nb(2) atoms to form a mixture of distorted face, corner, and edge-sharing RhNb8 cuboctahedra. In the second Rh site, Rh(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Nb(2) atoms.

[CIF] data_NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.859 _cell_length_b 4.840 _cell_length_c 13.735 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRh _chemical_formula_sum 'Nb6 Rh6' _cell_volume 190.029 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.046 0.250 1.0 Nb Nb1 1 0.000 0.954 0.750 1.0 Nb Nb2 1 0.000 0.331 0.585 1.0 Nb Nb3 1 0.000 0.669 0.415 1.0 Nb Nb4 1 0.000 0.331 0.915 1.0 Nb Nb5 1 0.000 0.669 0.085 1.0 Rh Rh6 1 0.500 0.534 0.250 1.0 Rh Rh7 1 0.500 0.466 0.750 1.0 Rh Rh8 1 0.500 0.829 0.583 1.0 Rh Rh9 1 0.500 0.171 0.417 1.0 Rh Rh10 1 0.500 0.829 0.917 1.0 Rh Rh11 1 0.500 0.171 0.083 1.0 [/CIF]

MgEr2V2O8

C2

monoclinic

MgEr2V2O8 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and edges with two equivalent V(1)O4 tetrahedra. Er(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share a cornercorner with one Mg(1)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Er(1), and one V(1) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Er(1), and one V(1) atom to form distorted corner-sharing OEr2MgV trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Er(1), and one V(1) atom.

MgEr2V2O8 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and edges with two equivalent V(1)O4 tetrahedra. Both Mg(1)-O(1) bond lengths are 2.05 Å. Both Mg(1)-O(2) bond lengths are 1.96 Å. Both Mg(1)-O(4) bond lengths are 2.43 Å. Er(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Er(1)-O(1) bond length is 2.37 Å. There is one shorter (2.38 Å) and one longer (2.39 Å) Er(1)-O(2) bond length. There is one shorter (2.25 Å) and one longer (2.35 Å) Er(1)-O(3) bond length. There is one shorter (2.26 Å) and one longer (2.41 Å) Er(1)-O(4) bond length. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share a cornercorner with one Mg(1)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. The V(1)-O(1) bond length is 1.77 Å. The V(1)-O(2) bond length is 1.89 Å. The V(1)-O(3) bond length is 1.76 Å. The V(1)-O(4) bond length is 1.90 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Er(1), and one V(1) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Er(1), and one V(1) atom to form distorted corner-sharing OEr2MgV trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Er(1), and one V(1) atom.

[CIF] data_Er2MgV2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.949 _cell_length_b 6.204 _cell_length_c 5.949 _cell_angle_alpha 104.596 _cell_angle_beta 106.581 _cell_angle_gamma 115.676 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2MgV2O8 _chemical_formula_sum 'Er2 Mg1 V2 O8' _cell_volume 170.814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.158 0.928 0.302 1.0 Er Er1 1 0.874 0.072 0.730 1.0 Mg Mg2 1 0.742 0.500 0.742 1.0 V V3 1 0.350 0.645 0.757 1.0 V V4 1 0.612 0.355 0.205 1.0 O O5 1 0.769 0.331 0.996 1.0 O O6 1 0.739 0.800 0.947 1.0 O O7 1 0.385 0.794 0.542 1.0 O O8 1 0.834 0.714 0.460 1.0 O O9 1 0.249 0.206 0.091 1.0 O O10 1 0.165 0.669 0.939 1.0 O O11 1 0.246 0.286 0.620 1.0 O O12 1 0.647 0.200 0.439 1.0 [/CIF]

GdNi3Al9

R32

trigonal

GdNi3Al9 crystallizes in the trigonal R32 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 17-coordinate geometry to six equivalent Ni(1), one Al(1), one Al(6), three equivalent Al(2), and six equivalent Al(4) atoms. In the second Gd site, Gd(1) is bonded in a 17-coordinate geometry to six equivalent Ni(1), one Al(1), one Al(6), three equivalent Al(2), and six equivalent Al(4) atoms. Ni(1) is bonded in a 8-coordinate geometry to two Gd(1,1); one Al(1); one Al(2); one Al(3); one Al(5); one Al(6); and three equivalent Al(4) atoms. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), three equivalent Ni(1), one Al(1), three equivalent Al(3), and three equivalent Al(4) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to two Gd(1,1); two equivalent Ni(1); two equivalent Al(2); and four equivalent Al(4) atoms. In the third Al site, Al(3) is bonded in a linear geometry to two equivalent Ni(1), two equivalent Al(1), two equivalent Al(5), and two equivalent Al(6) atoms. In the fourth Al site, Al(4) is bonded in a 3-coordinate geometry to two Gd(1,1); three equivalent Ni(1); one Al(1); one Al(5); one Al(6); and two equivalent Al(2) atoms. In the fifth Al site, Al(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(1), one Al(6), three equivalent Al(3), and three equivalent Al(4) atoms. In the sixth Al site, Al(6) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), three equivalent Ni(1), one Al(5), three equivalent Al(3), and three equivalent Al(4) atoms.

GdNi3Al9 crystallizes in the trigonal R32 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 17-coordinate geometry to six equivalent Ni(1), one Al(1), one Al(6), three equivalent Al(2), and six equivalent Al(4) atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Gd(1)-Ni(1) bond lengths. The Gd(1)-Al(1) bond length is 3.14 Å. The Gd(1)-Al(6) bond length is 3.14 Å. All Gd(1)-Al(2) bond lengths are 2.98 Å. All Gd(1)-Al(4) bond lengths are 3.06 Å. In the second Gd site, Gd(1) is bonded in a 17-coordinate geometry to six equivalent Ni(1), one Al(1), one Al(6), three equivalent Al(2), and six equivalent Al(4) atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Gd(1)-Ni(1) bond lengths. The Gd(1)-Al(1) bond length is 3.14 Å. The Gd(1)-Al(6) bond length is 3.14 Å. All Gd(1)-Al(2) bond lengths are 2.98 Å. All Gd(1)-Al(4) bond lengths are 3.06 Å. Ni(1) is bonded in a 8-coordinate geometry to two Gd(1,1); one Al(1); one Al(2); one Al(3); one Al(5); one Al(6); and three equivalent Al(4) atoms. The Ni(1)-Al(1) bond length is 2.56 Å. The Ni(1)-Al(2) bond length is 2.43 Å. The Ni(1)-Al(3) bond length is 2.31 Å. The Ni(1)-Al(5) bond length is 2.60 Å. The Ni(1)-Al(6) bond length is 2.56 Å. There is one shorter (2.43 Å) and two longer (2.45 Å) Ni(1)-Al(4) bond lengths. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), three equivalent Ni(1), one Al(1), three equivalent Al(3), and three equivalent Al(4) atoms. The Al(1)-Al(1) bond length is 2.83 Å. All Al(1)-Al(3) bond lengths are 2.80 Å. All Al(1)-Al(4) bond lengths are 2.75 Å. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to two Gd(1,1); two equivalent Ni(1); two equivalent Al(2); and four equivalent Al(4) atoms. Both Al(2)-Al(2) bond lengths are 2.61 Å. All Al(2)-Al(4) bond lengths are 2.79 Å. In the third Al site, Al(3) is bonded in a linear geometry to two equivalent Ni(1), two equivalent Al(1), two equivalent Al(5), and two equivalent Al(6) atoms. Both Al(3)-Al(5) bond lengths are 2.82 Å. Both Al(3)-Al(6) bond lengths are 2.79 Å. In the fourth Al site, Al(4) is bonded in a 3-coordinate geometry to two Gd(1,1); three equivalent Ni(1); one Al(1); one Al(5); one Al(6); and two equivalent Al(2) atoms. The Al(4)-Al(5) bond length is 2.68 Å. The Al(4)-Al(6) bond length is 2.75 Å. In the fifth Al site, Al(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(1), one Al(6), three equivalent Al(3), and three equivalent Al(4) atoms. The Al(5)-Al(6) bond length is 2.86 Å. In the sixth Al site, Al(6) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), three equivalent Ni(1), one Al(5), three equivalent Al(3), and three equivalent Al(4) atoms.

[CIF] data_Gd(Al3Ni)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.011 _cell_length_b 10.011 _cell_length_c 10.011 _cell_angle_alpha 42.441 _cell_angle_beta 42.441 _cell_angle_gamma 42.441 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd(Al3Ni)3 _chemical_formula_sum 'Gd2 Al18 Ni6' _cell_volume 413.696 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.167 0.167 0.167 1.0 Gd Gd1 1 0.833 0.833 0.833 1.0 Al Al2 1 0.052 0.052 0.052 1.0 Al Al3 1 0.708 0.500 0.292 1.0 Al Al4 1 0.666 0.334 0.000 1.0 Al Al5 1 0.103 0.432 0.761 1.0 Al Al6 1 0.432 0.761 0.103 1.0 Al Al7 1 0.387 0.387 0.387 1.0 Al Al8 1 0.334 0.000 0.666 1.0 Al Al9 1 0.613 0.613 0.613 1.0 Al Al10 1 0.239 0.568 0.897 1.0 Al Al11 1 0.568 0.897 0.239 1.0 Al Al12 1 0.500 0.292 0.708 1.0 Al Al13 1 0.761 0.103 0.432 1.0 Al Al14 1 0.948 0.948 0.948 1.0 Al Al15 1 0.292 0.708 0.500 1.0 Al Al16 1 0.000 0.666 0.334 1.0 Al Al17 1 0.718 0.718 0.718 1.0 Al Al18 1 0.282 0.282 0.282 1.0 Al Al19 1 0.897 0.239 0.568 1.0 Ni Ni20 1 0.243 0.922 0.582 1.0 Ni Ni21 1 0.922 0.582 0.243 1.0 Ni Ni22 1 0.757 0.418 0.078 1.0 Ni Ni23 1 0.078 0.757 0.418 1.0 Ni Ni24 1 0.418 0.078 0.757 1.0 Ni Ni25 1 0.582 0.243 0.922 1.0 [/CIF]

SnP2O9

C2/c

monoclinic

SnP2O9 crystallizes in the monoclinic C2/c space group. Sn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) and one O(5) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent O(4) atoms.

SnP2O9 crystallizes in the monoclinic C2/c space group. Sn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Sn(1)-O(1) bond lengths are 2.06 Å. Both Sn(1)-O(2) bond lengths are 2.07 Å. Both Sn(1)-O(3) bond lengths are 2.06 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.59 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) and one O(5) atom. The O(4)-O(5) bond length is 2.09 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent O(4) atoms.

[CIF] data_SnP2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.108 _cell_length_b 5.108 _cell_length_c 14.863 _cell_angle_alpha 87.040 _cell_angle_beta 87.040 _cell_angle_gamma 60.254 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnP2O9 _chemical_formula_sum 'Sn2 P4 O18' _cell_volume 336.041 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.000 0.500 0.000 1.0 Sn Sn1 1 0.500 0.000 0.500 1.0 P P2 1 0.353 0.854 0.889 1.0 P P3 1 0.146 0.647 0.611 1.0 P P4 1 0.647 0.146 0.111 1.0 P P5 1 0.854 0.353 0.389 1.0 O O6 1 0.289 0.607 0.927 1.0 O O7 1 0.393 0.711 0.573 1.0 O O8 1 0.711 0.393 0.073 1.0 O O9 1 0.607 0.289 0.427 1.0 O O10 1 0.091 0.175 0.907 1.0 O O11 1 0.825 0.909 0.593 1.0 O O12 1 0.909 0.825 0.093 1.0 O O13 1 0.175 0.091 0.407 1.0 O O14 1 0.651 0.816 0.924 1.0 O O15 1 0.184 0.349 0.576 1.0 O O16 1 0.349 0.184 0.076 1.0 O O17 1 0.816 0.651 0.424 1.0 O O18 1 0.407 0.827 0.783 1.0 O O19 1 0.173 0.593 0.717 1.0 O O20 1 0.593 0.173 0.217 1.0 O O21 1 0.827 0.407 0.283 1.0 O O22 1 0.628 0.372 0.750 1.0 O O23 1 0.372 0.628 0.250 1.0 [/CIF]

Sm2Fe12Co3Ga2C

C2/m

monoclinic

Sm2Fe12Co3Ga2C crystallizes in the monoclinic C2/m space group. Sm(1) is bonded in a distorted single-bond geometry to four equivalent Fe(4), six equivalent Fe(2), one Ga(1), and one C(1) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), two equivalent Co(2), one Ga(1), and one C(1) atom. In the second Fe site, Fe(2) is bonded to three equivalent Sm(1), one Fe(1), one Fe(2), one Fe(3), three equivalent Fe(4), one Co(1), one Co(2), and one Ga(1) atom to form distorted FeSm3GaFe6Co2 cuboctahedra that share a cornercorner with one Co(1)Ga2Fe8 cuboctahedra, corners with seven equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra, corners with two equivalent C(1)Sm2Fe4 octahedra, edges with three equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra, a faceface with one Co(1)Ga2Fe8 cuboctahedra, faces with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra, and a faceface with one C(1)Sm2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 65-72°. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), two equivalent Co(2), two equivalent Ga(1), and one C(1) atom. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to two equivalent Sm(1), one Fe(1), one Fe(3), one Fe(4), three equivalent Fe(2), one Co(1), one Co(2), and two equivalent Ga(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Fe(2), four equivalent Fe(4), and two equivalent Ga(1) atoms to form distorted CoGa2Fe8 cuboctahedra that share corners with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra and faces with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra. In the second Co site, Co(2) is bonded in a 10-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Ga(1) atoms. Ga(1) is bonded in a 14-coordinate geometry to one Sm(1), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(4), one Co(1), two equivalent Co(2), and one Ga(1) atom. C(1) is bonded to two equivalent Sm(1), two equivalent Fe(1), and two equivalent Fe(3) atoms to form CSm2Fe4 octahedra that share corners with eight equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra and faces with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra.

Sm2Fe12Co3Ga2C crystallizes in the monoclinic C2/m space group. Sm(1) is bonded in a distorted single-bond geometry to four equivalent Fe(4), six equivalent Fe(2), one Ga(1), and one C(1) atom. There are two shorter (2.98 Å) and two longer (3.06 Å) Sm(1)-Fe(4) bond lengths. There are a spread of Sm(1)-Fe(2) bond distances ranging from 3.04-3.26 Å. The Sm(1)-Ga(1) bond length is 3.07 Å. The Sm(1)-C(1) bond length is 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), two equivalent Co(2), one Ga(1), and one C(1) atom. Both Fe(1)-Fe(2) bond lengths are 2.53 Å. Both Fe(1)-Fe(4) bond lengths are 2.60 Å. Both Fe(1)-Co(2) bond lengths are 2.48 Å. The Fe(1)-Ga(1) bond length is 2.62 Å. The Fe(1)-C(1) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded to three equivalent Sm(1), one Fe(1), one Fe(2), one Fe(3), three equivalent Fe(4), one Co(1), one Co(2), and one Ga(1) atom to form distorted FeSm3GaFe6Co2 cuboctahedra that share a cornercorner with one Co(1)Ga2Fe8 cuboctahedra, corners with seven equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra, corners with two equivalent C(1)Sm2Fe4 octahedra, edges with three equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra, a faceface with one Co(1)Ga2Fe8 cuboctahedra, faces with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra, and a faceface with one C(1)Sm2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 65-72°. The Fe(2)-Fe(2) bond length is 2.48 Å. The Fe(2)-Fe(3) bond length is 2.54 Å. There are a spread of Fe(2)-Fe(4) bond distances ranging from 2.56-2.66 Å. The Fe(2)-Co(1) bond length is 2.46 Å. The Fe(2)-Co(2) bond length is 2.46 Å. The Fe(2)-Ga(1) bond length is 2.62 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), two equivalent Co(2), two equivalent Ga(1), and one C(1) atom. Both Fe(3)-Fe(4) bond lengths are 2.48 Å. Both Fe(3)-Co(2) bond lengths are 2.46 Å. Both Fe(3)-Ga(1) bond lengths are 2.80 Å. The Fe(3)-C(1) bond length is 1.83 Å. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to two equivalent Sm(1), one Fe(1), one Fe(3), one Fe(4), three equivalent Fe(2), one Co(1), one Co(2), and two equivalent Ga(1) atoms. The Fe(4)-Fe(4) bond length is 2.55 Å. The Fe(4)-Co(1) bond length is 2.47 Å. The Fe(4)-Co(2) bond length is 2.44 Å. There is one shorter (2.81 Å) and one longer (2.84 Å) Fe(4)-Ga(1) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Fe(2), four equivalent Fe(4), and two equivalent Ga(1) atoms to form distorted CoGa2Fe8 cuboctahedra that share corners with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra and faces with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra. Both Co(1)-Ga(1) bond lengths are 2.59 Å. In the second Co site, Co(2) is bonded in a 10-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Ga(1) atoms. Both Co(2)-Ga(1) bond lengths are 2.60 Å. Ga(1) is bonded in a 14-coordinate geometry to one Sm(1), one Fe(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(4), one Co(1), two equivalent Co(2), and one Ga(1) atom. The Ga(1)-Ga(1) bond length is 2.60 Å. C(1) is bonded to two equivalent Sm(1), two equivalent Fe(1), and two equivalent Fe(3) atoms to form CSm2Fe4 octahedra that share corners with eight equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra and faces with four equivalent Fe(2)Sm3GaFe6Co2 cuboctahedra.

[CIF] data_Sm2Ga2Fe12Co3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.504 _cell_length_b 6.504 _cell_length_c 6.434 _cell_angle_alpha 82.787 _cell_angle_beta 82.787 _cell_angle_gamma 82.951 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Ga2Fe12Co3C _chemical_formula_sum 'Sm2 Ga2 Fe12 Co3 C1' _cell_volume 266.316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.656 0.656 0.642 1.0 Sm Sm1 1 0.344 0.344 0.358 1.0 Ga Ga2 1 0.896 0.896 0.897 1.0 Ga Ga3 1 0.104 0.104 0.103 1.0 Fe Fe4 1 0.344 0.344 0.849 1.0 Fe Fe5 1 0.340 0.846 0.343 1.0 Fe Fe6 1 0.846 0.340 0.343 1.0 Fe Fe7 1 0.656 0.656 0.151 1.0 Fe Fe8 1 0.660 0.154 0.657 1.0 Fe Fe9 1 0.154 0.660 0.657 1.0 Fe Fe10 1 0.287 0.713 0.000 1.0 Fe Fe11 1 0.705 0.001 0.292 1.0 Fe Fe12 1 0.999 0.295 0.708 1.0 Fe Fe13 1 0.295 0.999 0.708 1.0 Fe Fe14 1 0.001 0.705 0.292 1.0 Fe Fe15 1 0.713 0.287 0.000 1.0 Co Co16 1 0.000 0.000 0.500 1.0 Co Co17 1 0.000 0.500 0.000 1.0 Co Co18 1 0.500 0.000 0.000 1.0 C C19 1 0.500 0.500 0.000 1.0 [/CIF]

LiCr2(PO3)5

Pc

monoclinic

LiCr2(PO3)5 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(13), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, an edgeedge with one Cr(1)O5 square pyramid, and an edgeedge with one Cr(2)O5 square pyramid. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(14), one O(3), one O(5), and one O(6) atom to form CrO5 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(8), and one O(9) atom to form CrO5 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O5 square pyramids, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(11), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O5 square pyramid, a cornercorner with one Cr(2)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(10), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O5 square pyramid, a cornercorner with one Cr(2)O5 square pyramid, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(11), one O(14), one O(15), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O5 square pyramid, a cornercorner with one Cr(2)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. In the fifth P site, P(5) is bonded to one O(1), one O(12), one O(15), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Cr(2)O5 square pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one P(4) and one P(5) atom.

LiCr2(PO3)5 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(13), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, an edgeedge with one Cr(1)O5 square pyramid, and an edgeedge with one Cr(2)O5 square pyramid. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(13) bond length is 1.98 Å. The Li(1)-O(4) bond length is 1.95 Å. The Li(1)-O(6) bond length is 1.96 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(14), one O(3), one O(5), and one O(6) atom to form CrO5 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. The Cr(1)-O(13) bond length is 2.14 Å. The Cr(1)-O(14) bond length is 2.02 Å. The Cr(1)-O(3) bond length is 2.10 Å. The Cr(1)-O(5) bond length is 2.17 Å. The Cr(1)-O(6) bond length is 2.11 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(8), and one O(9) atom to form CrO5 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. The Cr(2)-O(1) bond length is 2.16 Å. The Cr(2)-O(2) bond length is 2.09 Å. The Cr(2)-O(4) bond length is 2.28 Å. The Cr(2)-O(8) bond length is 2.01 Å. The Cr(2)-O(9) bond length is 2.06 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O5 square pyramids, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The P(1)-O(10) bond length is 1.63 Å. The P(1)-O(5) bond length is 1.48 Å. The P(1)-O(6) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(11), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O5 square pyramid, a cornercorner with one Cr(2)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.61 Å. The P(2)-O(8) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O5 square pyramid, a cornercorner with one Cr(2)O5 square pyramid, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The P(3)-O(10) bond length is 1.61 Å. The P(3)-O(12) bond length is 1.62 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.49 Å. In the fourth P site, P(4) is bonded to one O(11), one O(14), one O(15), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O5 square pyramid, a cornercorner with one Cr(2)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The P(4)-O(11) bond length is 1.57 Å. The P(4)-O(14) bond length is 1.50 Å. The P(4)-O(15) bond length is 1.61 Å. The P(4)-O(2) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(1), one O(12), one O(15), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Cr(2)O5 square pyramids, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. The P(5)-O(1) bond length is 1.51 Å. The P(5)-O(12) bond length is 1.62 Å. The P(5)-O(15) bond length is 1.60 Å. The P(5)-O(4) bond length is 1.50 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one P(4) and one P(5) atom.

[CIF] data_LiCr2(PO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.787 _cell_length_b 5.432 _cell_length_c 12.936 _cell_angle_alpha 84.061 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr2(PO3)5 _chemical_formula_sum 'Li2 Cr4 P10 O30' _cell_volume 614.114 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.002 0.390 0.438 1.0 Li Li1 1 0.998 0.890 0.938 1.0 Cr Cr2 1 0.291 0.156 0.953 1.0 Cr Cr3 1 0.294 0.354 0.554 1.0 Cr Cr4 1 0.709 0.656 0.453 1.0 Cr Cr5 1 0.706 0.854 0.054 1.0 P P6 1 0.823 0.111 0.593 1.0 P P7 1 0.518 0.903 0.642 1.0 P P8 1 0.051 0.253 0.750 1.0 P P9 1 0.520 0.602 0.863 1.0 P P10 1 0.177 0.611 0.093 1.0 P P11 1 0.482 0.403 0.142 1.0 P P12 1 0.949 0.753 0.250 1.0 P P13 1 0.828 0.393 0.907 1.0 P P14 1 0.172 0.893 0.407 1.0 P P15 1 0.480 0.102 0.363 1.0 O O16 1 0.836 0.130 0.959 1.0 O O17 1 0.542 0.777 0.945 1.0 O O18 1 0.541 0.724 0.562 1.0 O O19 1 0.860 0.610 0.966 1.0 O O20 1 0.146 0.397 0.034 1.0 O O21 1 0.166 0.870 0.038 1.0 O O22 1 0.459 0.224 0.062 1.0 O O23 1 0.342 0.593 0.147 1.0 O O24 1 0.625 0.554 0.142 1.0 O O25 1 0.857 0.908 0.171 1.0 O O26 1 0.068 0.580 0.195 1.0 O O27 1 0.466 0.255 0.253 1.0 O O28 1 0.063 0.933 0.306 1.0 O O29 1 0.871 0.586 0.335 1.0 O O30 1 0.622 0.948 0.363 1.0 O O31 1 0.338 0.916 0.357 1.0 O O32 1 0.458 0.277 0.445 1.0 O O33 1 0.140 0.110 0.466 1.0 O O34 1 0.378 0.448 0.863 1.0 O O35 1 0.834 0.370 0.538 1.0 O O36 1 0.854 0.897 0.534 1.0 O O37 1 0.164 0.630 0.459 1.0 O O38 1 0.658 0.093 0.647 1.0 O O39 1 0.375 0.054 0.642 1.0 O O40 1 0.143 0.408 0.671 1.0 O O41 1 0.932 0.080 0.695 1.0 O O42 1 0.534 0.755 0.753 1.0 O O43 1 0.937 0.433 0.806 1.0 O O44 1 0.129 0.086 0.835 1.0 O O45 1 0.662 0.416 0.857 1.0 [/CIF]

RuNiGa2

Fm-3m

cubic

RuNiGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ru(1) is bonded in a body-centered cubic geometry to six equivalent Ni(1) and eight equivalent Ga(1) atoms. Ni(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ru(1) and eight equivalent Ga(1) atoms. Ga(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Ni(1) atoms.

RuNiGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ru(1) is bonded in a body-centered cubic geometry to six equivalent Ni(1) and eight equivalent Ga(1) atoms. All Ru(1)-Ni(1) bond lengths are 2.98 Å. All Ru(1)-Ga(1) bond lengths are 2.58 Å. Ni(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ru(1) and eight equivalent Ga(1) atoms. All Ni(1)-Ga(1) bond lengths are 2.58 Å. Ga(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Ni(1) atoms.

[CIF] data_Ga2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.217 _cell_length_b 4.217 _cell_length_c 4.217 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2NiRu _chemical_formula_sum 'Ga2 Ni1 Ru1' _cell_volume 53.030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.250 0.250 0.250 1.0 Ga Ga1 1 0.750 0.750 0.750 1.0 Ni Ni2 1 0.500 0.500 0.500 1.0 Ru Ru3 1 0.000 0.000 0.000 1.0 [/CIF]

Sr10Mn5Zn9(AsO)10

P1

triclinic

Sr10Mn5Zn9(AsO)10 crystallizes in the triclinic P1 space group. There are ten inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to one As(3), one As(8), one O(2), one O(5), one O(6), and one O(7) atom. In the second Sr site, Sr(2) is bonded in a distorted L-shaped geometry to one Zn(6), one As(5), one As(8), one O(4), and one O(8) atom. In the third Sr site, Sr(3) is bonded in a 2-coordinate geometry to one Zn(1), one As(1), one As(2), one As(4), one As(9), one O(4), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 3-coordinate geometry to one As(6), one O(1), one O(6), and one O(9) atom. In the fifth Sr site, Sr(5) is bonded in a 3-coordinate geometry to one As(10), one As(2), one As(8), one O(1), one O(10), and one O(6) atom. In the sixth Sr site, Sr(6) is bonded in a 5-coordinate geometry to one As(1), one As(4), one As(9), one O(10), one O(2), and one O(7) atom. In the seventh Sr site, Sr(7) is bonded in a distorted bent 120 degrees geometry to one As(2), one As(3), one As(4), one As(5), one As(9), one O(3), and one O(8) atom. In the eighth Sr site, Sr(8) is bonded in a 3-coordinate geometry to one As(5), one As(6), one O(4), one O(5), and one O(9) atom. In the ninth Sr site, Sr(9) is bonded in a 3-coordinate geometry to one As(5), one O(2), one O(3), and one O(5) atom. In the tenth Sr site, Sr(10) is bonded in a 3-coordinate geometry to one As(3), one As(6), one O(10), one O(2), and one O(7) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted bent 120 degrees geometry to one As(2), one As(7), one O(1), and one O(3) atom. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one As(1), one O(1), one O(10), and one O(2) atom. In the third Mn site, Mn(3) is bonded in a distorted bent 120 degrees geometry to one As(1), one O(4), and one O(7) atom. In the fourth Mn site, Mn(4) is bonded in a 3-coordinate geometry to one Zn(6), one As(7), one O(5), one O(6), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded in a distorted bent 150 degrees geometry to one As(3), one As(8), one As(9), one O(10), and one O(8) atom. There are nine inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one Sr(3), one Zn(9), one As(2), one As(4), and one As(9) atom. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one As(10), one As(3), one As(6), and one O(5) atom. In the third Zn site, Zn(3) is bonded in a distorted single-bond geometry to one As(1), one As(10), one As(3), and one O(8) atom. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one As(3), one As(5), and one As(8) atom. In the fifth Zn site, Zn(5) is bonded in a 4-coordinate geometry to one As(2), one As(4), one As(5), and one As(6) atom. In the sixth Zn site, Zn(6) is bonded in a 5-coordinate geometry to one Sr(2), one Mn(4), one As(5), one As(7), and one As(9) atom. In the seventh Zn site, Zn(7) is bonded in a 3-coordinate geometry to one As(1), one As(10), and one As(7) atom. In the eighth Zn site, Zn(8) is bonded in a distorted trigonal planar geometry to one As(1), one As(8), and one As(9) atom. In the ninth Zn site, Zn(9) is bonded in a distorted single-bond geometry to one Zn(1), one As(10), and one O(3) atom. There are ten inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(6), one Mn(2), one Mn(3), one Zn(3), one Zn(7), and one Zn(8) atom. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(5), one Sr(7), one Mn(1), one Zn(1), one Zn(5), and one As(4) atom. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Sr(1), one Sr(10), one Sr(7), one Mn(5), one Zn(2), one Zn(3), and one Zn(4) atom. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Sr(3), one Sr(6), one Sr(7), one Zn(1), one Zn(5), and one As(2) atom. In the fifth As site, As(5) is bonded in a 7-coordinate geometry to one Sr(2), one Sr(7), one Sr(8), one Sr(9), one Zn(4), one Zn(5), and one Zn(6) atom. In the sixth As site, As(6) is bonded in a 5-coordinate geometry to one Sr(10), one Sr(4), one Sr(8), one Zn(2), and one Zn(5) atom. In the seventh As site, As(7) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Zn(6), and one Zn(7) atom. In the eighth As site, As(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(5), one Mn(5), one Zn(4), and one Zn(8) atom. In the ninth As site, As(9) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(6), one Sr(7), one Mn(5), one Zn(1), one Zn(6), and one Zn(8) atom. In the tenth As site, As(10) is bonded in a 5-coordinate geometry to one Sr(5), one Zn(2), one Zn(3), one Zn(7), and one Zn(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sr(4), one Sr(5), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Sr(1), one Sr(10), one Sr(6), one Sr(9), and one Mn(2) atom to form distorted corner-sharing OSr4Mn trigonal bipyramids. In the third O site, O(3) is bonded to one Sr(7), one Sr(9), one Mn(1), and one Zn(9) atom to form OSr2MnZn trigonal pyramids that share a cornercorner with one O(8)Sr3MnZn trigonal bipyramid and a cornercorner with one O(2)Sr4Mn trigonal bipyramid. In the fourth O site, O(4) is bonded to one Sr(2), one Sr(3), one Sr(8), and one Mn(3) atom to form OSr3Mn tetrahedra that share an edgeedge with one O(9)Sr3Mn tetrahedra and an edgeedge with one O(8)Sr3MnZn trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(8), one Sr(9), one Mn(4), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Sr(1), one Sr(4), one Sr(5), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Sr(1), one Sr(10), one Sr(6), and one Mn(3) atom. In the eighth O site, O(8) is bonded to one Sr(2), one Sr(3), one Sr(7), one Mn(5), and one Zn(3) atom to form distorted OSr3MnZn trigonal bipyramids that share a cornercorner with one O(9)Sr3Mn tetrahedra, a cornercorner with one O(3)Sr2MnZn trigonal pyramid, and an edgeedge with one O(4)Sr3Mn tetrahedra. In the ninth O site, O(9) is bonded to one Sr(3), one Sr(4), one Sr(8), and one Mn(4) atom to form distorted OSr3Mn tetrahedra that share a cornercorner with one O(8)Sr3MnZn trigonal bipyramid and an edgeedge with one O(4)Sr3Mn tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(10), one Sr(5), one Sr(6), one Mn(2), and one Mn(5) atom.

Sr10Mn5Zn9(AsO)10 crystallizes in the triclinic P1 space group. There are ten inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to one As(3), one As(8), one O(2), one O(5), one O(6), and one O(7) atom. The Sr(1)-As(3) bond length is 3.42 Å. The Sr(1)-As(8) bond length is 3.31 Å. The Sr(1)-O(2) bond length is 2.74 Å. The Sr(1)-O(5) bond length is 2.57 Å. The Sr(1)-O(6) bond length is 2.54 Å. The Sr(1)-O(7) bond length is 2.60 Å. In the second Sr site, Sr(2) is bonded in a distorted L-shaped geometry to one Zn(6), one As(5), one As(8), one O(4), and one O(8) atom. The Sr(2)-Zn(6) bond length is 3.27 Å. The Sr(2)-As(5) bond length is 3.39 Å. The Sr(2)-As(8) bond length is 3.12 Å. The Sr(2)-O(4) bond length is 2.37 Å. The Sr(2)-O(8) bond length is 2.50 Å. In the third Sr site, Sr(3) is bonded in a 2-coordinate geometry to one Zn(1), one As(1), one As(2), one As(4), one As(9), one O(4), one O(8), and one O(9) atom. The Sr(3)-Zn(1) bond length is 3.28 Å. The Sr(3)-As(1) bond length is 3.28 Å. The Sr(3)-As(2) bond length is 3.19 Å. The Sr(3)-As(4) bond length is 3.35 Å. The Sr(3)-As(9) bond length is 3.48 Å. The Sr(3)-O(4) bond length is 2.46 Å. The Sr(3)-O(8) bond length is 3.00 Å. The Sr(3)-O(9) bond length is 2.35 Å. In the fourth Sr site, Sr(4) is bonded in a 3-coordinate geometry to one As(6), one O(1), one O(6), and one O(9) atom. The Sr(4)-As(6) bond length is 3.21 Å. The Sr(4)-O(1) bond length is 2.54 Å. The Sr(4)-O(6) bond length is 2.39 Å. The Sr(4)-O(9) bond length is 2.48 Å. In the fifth Sr site, Sr(5) is bonded in a 3-coordinate geometry to one As(10), one As(2), one As(8), one O(1), one O(10), and one O(6) atom. The Sr(5)-As(10) bond length is 3.11 Å. The Sr(5)-As(2) bond length is 3.31 Å. The Sr(5)-As(8) bond length is 3.42 Å. The Sr(5)-O(1) bond length is 2.56 Å. The Sr(5)-O(10) bond length is 2.74 Å. The Sr(5)-O(6) bond length is 2.40 Å. In the sixth Sr site, Sr(6) is bonded in a 5-coordinate geometry to one As(1), one As(4), one As(9), one O(10), one O(2), and one O(7) atom. The Sr(6)-As(1) bond length is 3.51 Å. The Sr(6)-As(4) bond length is 3.05 Å. The Sr(6)-As(9) bond length is 3.25 Å. The Sr(6)-O(10) bond length is 2.72 Å. The Sr(6)-O(2) bond length is 2.53 Å. The Sr(6)-O(7) bond length is 2.42 Å. In the seventh Sr site, Sr(7) is bonded in a distorted bent 120 degrees geometry to one As(2), one As(3), one As(4), one As(5), one As(9), one O(3), and one O(8) atom. The Sr(7)-As(2) bond length is 3.17 Å. The Sr(7)-As(3) bond length is 3.57 Å. The Sr(7)-As(4) bond length is 3.27 Å. The Sr(7)-As(5) bond length is 3.33 Å. The Sr(7)-As(9) bond length is 3.42 Å. The Sr(7)-O(3) bond length is 2.53 Å. The Sr(7)-O(8) bond length is 2.58 Å. In the eighth Sr site, Sr(8) is bonded in a 3-coordinate geometry to one As(5), one As(6), one O(4), one O(5), and one O(9) atom. The Sr(8)-As(5) bond length is 3.61 Å. The Sr(8)-As(6) bond length is 3.26 Å. The Sr(8)-O(4) bond length is 2.42 Å. The Sr(8)-O(5) bond length is 2.70 Å. The Sr(8)-O(9) bond length is 2.37 Å. In the ninth Sr site, Sr(9) is bonded in a 3-coordinate geometry to one As(5), one O(2), one O(3), and one O(5) atom. The Sr(9)-As(5) bond length is 3.33 Å. The Sr(9)-O(2) bond length is 2.38 Å. The Sr(9)-O(3) bond length is 2.49 Å. The Sr(9)-O(5) bond length is 2.40 Å. In the tenth Sr site, Sr(10) is bonded in a 3-coordinate geometry to one As(3), one As(6), one O(10), one O(2), and one O(7) atom. The Sr(10)-As(3) bond length is 3.27 Å. The Sr(10)-As(6) bond length is 3.05 Å. The Sr(10)-O(10) bond length is 2.51 Å. The Sr(10)-O(2) bond length is 2.48 Å. The Sr(10)-O(7) bond length is 2.45 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted bent 120 degrees geometry to one As(2), one As(7), one O(1), and one O(3) atom. The Mn(1)-As(2) bond length is 2.80 Å. The Mn(1)-As(7) bond length is 2.79 Å. The Mn(1)-O(1) bond length is 2.02 Å. The Mn(1)-O(3) bond length is 1.99 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one As(1), one O(1), one O(10), and one O(2) atom. The Mn(2)-As(1) bond length is 2.70 Å. The Mn(2)-O(1) bond length is 2.04 Å. The Mn(2)-O(10) bond length is 2.13 Å. The Mn(2)-O(2) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded in a distorted bent 120 degrees geometry to one As(1), one O(4), and one O(7) atom. The Mn(3)-As(1) bond length is 2.66 Å. The Mn(3)-O(4) bond length is 1.95 Å. The Mn(3)-O(7) bond length is 1.92 Å. In the fourth Mn site, Mn(4) is bonded in a 3-coordinate geometry to one Zn(6), one As(7), one O(5), one O(6), and one O(9) atom. The Mn(4)-Zn(6) bond length is 2.75 Å. The Mn(4)-As(7) bond length is 2.82 Å. The Mn(4)-O(5) bond length is 2.27 Å. The Mn(4)-O(6) bond length is 1.96 Å. The Mn(4)-O(9) bond length is 1.98 Å. In the fifth Mn site, Mn(5) is bonded in a distorted bent 150 degrees geometry to one As(3), one As(8), one As(9), one O(10), and one O(8) atom. The Mn(5)-As(3) bond length is 3.41 Å. The Mn(5)-As(8) bond length is 2.76 Å. The Mn(5)-As(9) bond length is 2.88 Å. The Mn(5)-O(10) bond length is 1.98 Å. The Mn(5)-O(8) bond length is 2.07 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one Sr(3), one Zn(9), one As(2), one As(4), and one As(9) atom. The Zn(1)-Zn(9) bond length is 2.41 Å. The Zn(1)-As(2) bond length is 2.72 Å. The Zn(1)-As(4) bond length is 2.47 Å. The Zn(1)-As(9) bond length is 2.64 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one As(10), one As(3), one As(6), and one O(5) atom. The Zn(2)-As(10) bond length is 2.46 Å. The Zn(2)-As(3) bond length is 2.87 Å. The Zn(2)-As(6) bond length is 2.53 Å. The Zn(2)-O(5) bond length is 2.01 Å. In the third Zn site, Zn(3) is bonded in a distorted single-bond geometry to one As(1), one As(10), one As(3), and one O(8) atom. The Zn(3)-As(1) bond length is 2.65 Å. The Zn(3)-As(10) bond length is 2.68 Å. The Zn(3)-As(3) bond length is 2.57 Å. The Zn(3)-O(8) bond length is 2.02 Å. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one As(3), one As(5), and one As(8) atom. The Zn(4)-As(3) bond length is 2.50 Å. The Zn(4)-As(5) bond length is 2.58 Å. The Zn(4)-As(8) bond length is 2.47 Å. In the fifth Zn site, Zn(5) is bonded in a 4-coordinate geometry to one As(2), one As(4), one As(5), and one As(6) atom. The Zn(5)-As(2) bond length is 2.59 Å. The Zn(5)-As(4) bond length is 2.50 Å. The Zn(5)-As(5) bond length is 2.53 Å. The Zn(5)-As(6) bond length is 2.45 Å. In the sixth Zn site, Zn(6) is bonded in a 5-coordinate geometry to one Sr(2), one Mn(4), one As(5), one As(7), and one As(9) atom. The Zn(6)-As(5) bond length is 2.48 Å. The Zn(6)-As(7) bond length is 2.57 Å. The Zn(6)-As(9) bond length is 2.44 Å. In the seventh Zn site, Zn(7) is bonded in a 3-coordinate geometry to one As(1), one As(10), and one As(7) atom. The Zn(7)-As(1) bond length is 2.58 Å. The Zn(7)-As(10) bond length is 2.44 Å. The Zn(7)-As(7) bond length is 2.48 Å. In the eighth Zn site, Zn(8) is bonded in a distorted trigonal planar geometry to one As(1), one As(8), and one As(9) atom. The Zn(8)-As(1) bond length is 2.49 Å. The Zn(8)-As(8) bond length is 2.41 Å. The Zn(8)-As(9) bond length is 2.57 Å. In the ninth Zn site, Zn(9) is bonded in a distorted single-bond geometry to one Zn(1), one As(10), and one O(3) atom. The Zn(9)-As(10) bond length is 2.55 Å. The Zn(9)-O(3) bond length is 1.98 Å. There are ten inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(6), one Mn(2), one Mn(3), one Zn(3), one Zn(7), and one Zn(8) atom. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(5), one Sr(7), one Mn(1), one Zn(1), one Zn(5), and one As(4) atom. The As(2)-As(4) bond length is 2.60 Å. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Sr(1), one Sr(10), one Sr(7), one Mn(5), one Zn(2), one Zn(3), and one Zn(4) atom. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Sr(3), one Sr(6), one Sr(7), one Zn(1), one Zn(5), and one As(2) atom. In the fifth As site, As(5) is bonded in a 7-coordinate geometry to one Sr(2), one Sr(7), one Sr(8), one Sr(9), one Zn(4), one Zn(5), and one Zn(6) atom. In the sixth As site, As(6) is bonded in a 5-coordinate geometry to one Sr(10), one Sr(4), one Sr(8), one Zn(2), and one Zn(5) atom. In the seventh As site, As(7) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Zn(6), and one Zn(7) atom. In the eighth As site, As(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(5), one Mn(5), one Zn(4), and one Zn(8) atom. In the ninth As site, As(9) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(6), one Sr(7), one Mn(5), one Zn(1), one Zn(6), and one Zn(8) atom. In the tenth As site, As(10) is bonded in a 5-coordinate geometry to one Sr(5), one Zn(2), one Zn(3), one Zn(7), and one Zn(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sr(4), one Sr(5), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Sr(1), one Sr(10), one Sr(6), one Sr(9), and one Mn(2) atom to form distorted corner-sharing OSr4Mn trigonal bipyramids. In the third O site, O(3) is bonded to one Sr(7), one Sr(9), one Mn(1), and one Zn(9) atom to form OSr2MnZn trigonal pyramids that share a cornercorner with one O(8)Sr3MnZn trigonal bipyramid and a cornercorner with one O(2)Sr4Mn trigonal bipyramid. In the fourth O site, O(4) is bonded to one Sr(2), one Sr(3), one Sr(8), and one Mn(3) atom to form OSr3Mn tetrahedra that share an edgeedge with one O(9)Sr3Mn tetrahedra and an edgeedge with one O(8)Sr3MnZn trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(8), one Sr(9), one Mn(4), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Sr(1), one Sr(4), one Sr(5), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Sr(1), one Sr(10), one Sr(6), and one Mn(3) atom. In the eighth O site, O(8) is bonded to one Sr(2), one Sr(3), one Sr(7), one Mn(5), and one Zn(3) atom to form distorted OSr3MnZn trigonal bipyramids that share a cornercorner with one O(9)Sr3Mn tetrahedra, a cornercorner with one O(3)Sr2MnZn trigonal pyramid, and an edgeedge with one O(4)Sr3Mn tetrahedra. In the ninth O site, O(9) is bonded to one Sr(3), one Sr(4), one Sr(8), and one Mn(4) atom to form distorted OSr3Mn tetrahedra that share a cornercorner with one O(8)Sr3MnZn trigonal bipyramid and an edgeedge with one O(4)Sr3Mn tetrahedra. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(10), one Sr(5), one Sr(6), one Mn(2), and one Mn(5) atom.

[CIF] data_Sr10Mn5Zn9(AsO)10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.345 _cell_length_b 9.806 _cell_length_c 12.196 _cell_angle_alpha 92.004 _cell_angle_beta 112.249 _cell_angle_gamma 108.897 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr10Mn5Zn9(AsO)10 _chemical_formula_sum 'Sr10 Mn5 Zn9 As10 O10' _cell_volume 962.669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.877 0.504 0.448 1.0 Sr Sr1 1 0.974 0.325 0.821 1.0 Sr Sr2 1 0.278 0.159 0.874 1.0 Sr Sr3 1 0.399 0.315 0.249 1.0 Sr Sr4 1 0.510 0.017 0.332 1.0 Sr Sr5 1 0.249 0.815 0.644 1.0 Sr Sr6 1 0.837 0.857 0.874 1.0 Sr Sr7 1 0.484 0.545 0.020 1.0 Sr Sr8 1 0.934 0.708 0.206 1.0 Sr Sr9 1 0.312 0.640 0.444 1.0 Mn Mn10 1 0.034 0.059 0.153 1.0 Mn Mn11 1 0.220 0.969 0.429 1.0 Mn Mn12 1 0.254 0.418 0.680 1.0 Mn Mn13 1 0.678 0.323 0.175 1.0 Mn Mn14 1 0.660 0.014 0.643 1.0 Zn Zn15 1 0.449 0.923 0.988 1.0 Zn Zn16 1 0.617 0.678 0.313 1.0 Zn Zn17 1 0.927 0.959 0.615 1.0 Zn Zn18 1 0.726 0.515 0.704 1.0 Zn Zn19 1 0.113 0.666 0.023 1.0 Zn Zn20 1 0.774 0.279 0.994 1.0 Zn Zn21 1 0.006 0.169 0.371 1.0 Zn Zn22 1 0.489 0.199 0.682 1.0 Zn Zn23 1 0.708 0.952 0.153 1.0 As As24 1 0.184 0.143 0.585 1.0 As As25 1 0.213 0.949 0.058 1.0 As As26 1 0.710 0.700 0.568 1.0 As As27 1 0.152 0.794 0.857 1.0 As As28 1 0.803 0.522 0.931 1.0 As As29 1 0.307 0.600 0.193 1.0 As As30 1 0.992 0.317 0.209 1.0 As As31 1 0.668 0.284 0.580 1.0 As As32 1 0.587 0.055 0.848 1.0 As As33 1 0.817 0.932 0.375 1.0 O O34 1 0.246 0.071 0.291 1.0 O O35 1 0.097 0.747 0.417 1.0 O O36 1 0.832 0.878 0.079 1.0 O O37 1 0.251 0.396 0.838 1.0 O O38 1 0.705 0.553 0.243 1.0 O O39 1 0.650 0.265 0.320 1.0 O O40 1 0.187 0.557 0.586 1.0 O O41 1 0.907 0.060 0.752 1.0 O O42 1 0.451 0.306 0.065 1.0 O O43 1 0.433 0.913 0.516 1.0 [/CIF]

Ba5As3SO12

P6_3/m

hexagonal

Ba5As3SO12 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), one O(2), one O(3), and four equivalent O(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. S(1) is bonded to six equivalent Ba(2) atoms to form face-sharing SBa6 octahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one As(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom.

Ba5As3SO12 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 3.09 Å. All Ba(1)-O(2) bond lengths are 2.76 Å. All Ba(1)-O(3) bond lengths are 2.80 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), one O(2), one O(3), and four equivalent O(1) atoms. Both Ba(2)-S(1) bond lengths are 3.35 Å. The Ba(2)-O(2) bond length is 3.21 Å. The Ba(2)-O(3) bond length is 2.63 Å. There are two shorter (2.74 Å) and two longer (2.94 Å) Ba(2)-O(1) bond lengths. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. The As(1)-O(2) bond length is 1.73 Å. The As(1)-O(3) bond length is 1.74 Å. Both As(1)-O(1) bond lengths are 1.73 Å. S(1) is bonded to six equivalent Ba(2) atoms to form face-sharing SBa6 octahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one As(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom.

[CIF] data_Ba5As3SO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.815 _cell_length_b 10.815 _cell_length_c 7.854 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5As3SO12 _chemical_formula_sum 'Ba10 As6 S2 O24' _cell_volume 795.524 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.333 0.667 0.499 1.0 Ba Ba1 1 0.667 0.333 0.501 1.0 Ba Ba2 1 0.667 0.333 0.999 1.0 Ba Ba3 1 0.333 0.667 0.001 1.0 Ba Ba4 1 0.255 0.248 0.750 1.0 Ba Ba5 1 0.745 0.752 0.250 1.0 Ba Ba6 1 0.752 0.007 0.750 1.0 Ba Ba7 1 0.248 0.993 0.250 1.0 Ba Ba8 1 0.993 0.745 0.750 1.0 Ba Ba9 1 0.007 0.255 0.250 1.0 As As10 1 0.033 0.410 0.750 1.0 As As11 1 0.967 0.590 0.250 1.0 As As12 1 0.590 0.623 0.750 1.0 As As13 1 0.410 0.377 0.250 1.0 As As14 1 0.377 0.967 0.750 1.0 As As15 1 0.623 0.033 0.250 1.0 S S16 1 0.000 0.000 0.500 1.0 S S17 1 0.000 0.000 0.000 1.0 O O18 1 0.091 0.359 0.573 1.0 O O19 1 0.909 0.641 0.427 1.0 O O20 1 0.641 0.732 0.573 1.0 O O21 1 0.909 0.641 0.073 1.0 O O22 1 0.359 0.268 0.427 1.0 O O23 1 0.091 0.359 0.927 1.0 O O24 1 0.268 0.909 0.573 1.0 O O25 1 0.359 0.268 0.073 1.0 O O26 1 0.732 0.091 0.427 1.0 O O27 1 0.641 0.732 0.927 1.0 O O28 1 0.732 0.091 0.073 1.0 O O29 1 0.268 0.909 0.927 1.0 O O30 1 0.490 0.150 0.750 1.0 O O31 1 0.510 0.850 0.250 1.0 O O32 1 0.850 0.341 0.750 1.0 O O33 1 0.150 0.659 0.250 1.0 O O34 1 0.659 0.510 0.750 1.0 O O35 1 0.341 0.490 0.250 1.0 O O36 1 0.124 0.596 0.750 1.0 O O37 1 0.876 0.404 0.250 1.0 O O38 1 0.404 0.528 0.750 1.0 O O39 1 0.596 0.472 0.250 1.0 O O40 1 0.472 0.876 0.750 1.0 O O41 1 0.528 0.124 0.250 1.0 [/CIF]

Ni2As2O7

C2/m

monoclinic

Ni2As2O7 crystallizes in the monoclinic C2/m space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted NiO6 pentagonal pyramids that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 pentagonal pyramids. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted AsO4 tetrahedra that share corners with six equivalent Ni(1)O6 pentagonal pyramids and a cornercorner with one As(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent As(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one As(1) atom.

Ni2As2O7 crystallizes in the monoclinic C2/m space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted NiO6 pentagonal pyramids that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 pentagonal pyramids. Both Ni(1)-O(2) bond lengths are 2.11 Å. There are two shorter (2.08 Å) and two longer (2.14 Å) Ni(1)-O(3) bond lengths. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted AsO4 tetrahedra that share corners with six equivalent Ni(1)O6 pentagonal pyramids and a cornercorner with one As(1)O4 tetrahedra. The As(1)-O(1) bond length is 1.73 Å. The As(1)-O(2) bond length is 1.73 Å. Both As(1)-O(3) bond lengths are 1.71 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent As(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one As(1) atom.

[CIF] data_Ni2As2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.831 _cell_length_b 5.406 _cell_length_c 5.406 _cell_angle_alpha 106.865 _cell_angle_beta 96.840 _cell_angle_gamma 96.839 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2As2O7 _chemical_formula_sum 'Ni2 As2 O7' _cell_volume 132.365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.897 0.242 0.242 1.0 As As1 1 0.103 0.758 0.758 1.0 Ni Ni2 1 0.500 0.688 0.312 1.0 Ni Ni3 1 0.500 0.312 0.688 1.0 O O4 1 0.000 0.000 0.000 1.0 O O5 1 0.773 0.592 0.592 1.0 O O6 1 0.227 0.408 0.408 1.0 O O7 1 0.710 0.406 0.070 1.0 O O8 1 0.290 0.930 0.594 1.0 O O9 1 0.290 0.594 0.930 1.0 O O10 1 0.710 0.070 0.406 1.0 [/CIF]

TaCr3(AgS4)2

Pm

monoclinic

TaCr3(AgS4)2 crystallizes in the monoclinic Pm space group. Ta(1) is bonded to one S(2), one S(7), two equivalent S(3), and two equivalent S(6) atoms to form TaS6 octahedra that share corners with two equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with two equivalent Ag(2)S6 octahedra, corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(3)S6 octahedra, and a faceface with one Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Cr site, Cr(2) is bonded to one S(3), one S(6), two equivalent S(2), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ag(2)S6 octahedra, corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Ta(1)S6 octahedra, and a faceface with one Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the third Cr site, Cr(3) is bonded to one S(1), one S(8), two equivalent S(4), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form distorted AgS6 octahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, a faceface with one Ta(1)S6 octahedra, and a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Ag site, Ag(2) is bonded to one S(3), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form distorted AgS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, a faceface with one Cr(1)S6 octahedra, and a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(2), and one Ag(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta(1), one Cr(2), and one Ag(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Ag(2) atom. In the fifth S site, S(5) is bonded to one Cr(1), two equivalent Cr(3), and two equivalent Ag(1) atoms to form distorted edge-sharing SCr3Ag2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Ta(1), one Cr(2), and two equivalent Ag(1) atoms. In the seventh S site, S(7) is bonded to one Ta(1), two equivalent Cr(2), and two equivalent Ag(2) atoms to form distorted edge-sharing STaCr2Ag2 trigonal bipyramids. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Cr(3), two equivalent Cr(1), and two equivalent Ag(2) atoms.

TaCr3(AgS4)2 crystallizes in the monoclinic Pm space group. Ta(1) is bonded to one S(2), one S(7), two equivalent S(3), and two equivalent S(6) atoms to form TaS6 octahedra that share corners with two equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Ta(1)-S(2) bond length is 2.40 Å. The Ta(1)-S(7) bond length is 2.56 Å. Both Ta(1)-S(3) bond lengths are 2.45 Å. Both Ta(1)-S(6) bond lengths are 2.53 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with two equivalent Ag(2)S6 octahedra, corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(3)S6 octahedra, and a faceface with one Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Cr(1)-S(4) bond length is 2.40 Å. The Cr(1)-S(5) bond length is 2.40 Å. Both Cr(1)-S(1) bond lengths are 2.35 Å. Both Cr(1)-S(8) bond lengths are 2.43 Å. In the second Cr site, Cr(2) is bonded to one S(3), one S(6), two equivalent S(2), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ag(2)S6 octahedra, corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Ta(1)S6 octahedra, and a faceface with one Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. The Cr(2)-S(3) bond length is 2.42 Å. The Cr(2)-S(6) bond length is 2.43 Å. Both Cr(2)-S(2) bond lengths are 2.41 Å. Both Cr(2)-S(7) bond lengths are 2.42 Å. In the third Cr site, Cr(3) is bonded to one S(1), one S(8), two equivalent S(4), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. The Cr(3)-S(1) bond length is 2.40 Å. The Cr(3)-S(8) bond length is 2.39 Å. Both Cr(3)-S(4) bond lengths are 2.35 Å. Both Cr(3)-S(5) bond lengths are 2.44 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form distorted AgS6 octahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, a faceface with one Ta(1)S6 octahedra, and a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. The Ag(1)-S(1) bond length is 2.70 Å. The Ag(1)-S(2) bond length is 2.73 Å. Both Ag(1)-S(5) bond lengths are 2.71 Å. Both Ag(1)-S(6) bond lengths are 2.80 Å. In the second Ag site, Ag(2) is bonded to one S(3), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form distorted AgS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, a faceface with one Cr(1)S6 octahedra, and a faceface with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The Ag(2)-S(3) bond length is 2.76 Å. The Ag(2)-S(4) bond length is 2.65 Å. Both Ag(2)-S(7) bond lengths are 2.77 Å. Both Ag(2)-S(8) bond lengths are 2.74 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(2), and one Ag(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta(1), one Cr(2), and one Ag(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Ag(2) atom. In the fifth S site, S(5) is bonded to one Cr(1), two equivalent Cr(3), and two equivalent Ag(1) atoms to form distorted edge-sharing SCr3Ag2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Ta(1), one Cr(2), and two equivalent Ag(1) atoms. In the seventh S site, S(7) is bonded to one Ta(1), two equivalent Cr(2), and two equivalent Ag(2) atoms to form distorted edge-sharing STaCr2Ag2 trigonal bipyramids. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Cr(3), two equivalent Cr(1), and two equivalent Ag(2) atoms.

[CIF] data_TaCr3(AgS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.461 _cell_length_b 5.936 _cell_length_c 12.867 _cell_angle_alpha 88.415 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr3(AgS4)2 _chemical_formula_sum 'Ta1 Cr3 Ag2 S8' _cell_volume 264.242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.500 0.528 0.252 1.0 Cr Cr1 1 0.000 0.018 0.758 1.0 Cr Cr2 1 0.000 0.972 0.247 1.0 Cr Cr3 1 0.500 0.484 0.743 1.0 Ag Ag4 1 0.500 0.505 0.994 1.0 Ag Ag5 1 0.000 0.010 0.506 1.0 S S6 1 0.500 0.163 0.860 1.0 S S7 1 0.500 0.847 0.132 1.0 S S8 1 0.000 0.657 0.371 1.0 S S9 1 0.000 0.341 0.640 1.0 S S10 1 0.000 0.659 0.847 1.0 S S11 1 0.000 0.325 0.146 1.0 S S12 1 0.500 0.147 0.349 1.0 S S13 1 0.500 0.844 0.654 1.0 [/CIF]

SrEu4Se5

C2/m

monoclinic

SrEu4Se5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Sr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form SrSe6 octahedra that share corners with two equivalent Eu(1)Se6 octahedra, corners with four equivalent Eu(2)Se6 octahedra, edges with two equivalent Sr(1)Se6 octahedra, edges with four equivalent Eu(1)Se6 octahedra, and edges with six equivalent Eu(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form EuSe6 octahedra that share a cornercorner with one Sr(1)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, corners with three equivalent Eu(2)Se6 octahedra, edges with two equivalent Sr(1)Se6 octahedra, edges with five equivalent Eu(1)Se6 octahedra, and edges with five equivalent Eu(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Eu site, Eu(2) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms to form EuSe6 octahedra that share a cornercorner with one Eu(2)Se6 octahedra, corners with two equivalent Sr(1)Se6 octahedra, corners with three equivalent Eu(1)Se6 octahedra, edges with three equivalent Sr(1)Se6 octahedra, edges with four equivalent Eu(2)Se6 octahedra, and edges with five equivalent Eu(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Sr(1), two equivalent Eu(2), and three equivalent Eu(1) atoms to form SeSrEu5 octahedra that share a cornercorner with one Se(1)SrEu5 octahedra, corners with two equivalent Se(3)Eu6 octahedra, corners with three equivalent Se(2)Sr2Eu4 octahedra, edges with three equivalent Se(3)Eu6 octahedra, edges with four equivalent Se(1)SrEu5 octahedra, and edges with five equivalent Se(2)Sr2Eu4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to two equivalent Sr(1), one Eu(1), and three equivalent Eu(2) atoms to form SeSr2Eu4 octahedra that share a cornercorner with one Se(3)Eu6 octahedra, corners with two equivalent Se(2)Sr2Eu4 octahedra, corners with three equivalent Se(1)SrEu5 octahedra, edges with two equivalent Se(3)Eu6 octahedra, edges with five equivalent Se(2)Sr2Eu4 octahedra, and edges with five equivalent Se(1)SrEu5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Se site, Se(3) is bonded to two equivalent Eu(2) and four equivalent Eu(1) atoms to form SeEu6 octahedra that share corners with two equivalent Se(2)Sr2Eu4 octahedra, corners with four equivalent Se(1)SrEu5 octahedra, edges with two equivalent Se(3)Eu6 octahedra, edges with four equivalent Se(2)Sr2Eu4 octahedra, and edges with six equivalent Se(1)SrEu5 octahedra. The corner-sharing octahedral tilt angles are 1°.

SrEu4Se5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Sr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form SrSe6 octahedra that share corners with two equivalent Eu(1)Se6 octahedra, corners with four equivalent Eu(2)Se6 octahedra, edges with two equivalent Sr(1)Se6 octahedra, edges with four equivalent Eu(1)Se6 octahedra, and edges with six equivalent Eu(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Sr(1)-Se(1) bond lengths are 3.11 Å. All Sr(1)-Se(2) bond lengths are 3.11 Å. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form EuSe6 octahedra that share a cornercorner with one Sr(1)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, corners with three equivalent Eu(2)Se6 octahedra, edges with two equivalent Sr(1)Se6 octahedra, edges with five equivalent Eu(1)Se6 octahedra, and edges with five equivalent Eu(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Eu(1)-Se(2) bond length is 3.08 Å. Both Eu(1)-Se(3) bond lengths are 3.08 Å. There is one shorter (3.06 Å) and two longer (3.08 Å) Eu(1)-Se(1) bond lengths. In the second Eu site, Eu(2) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms to form EuSe6 octahedra that share a cornercorner with one Eu(2)Se6 octahedra, corners with two equivalent Sr(1)Se6 octahedra, corners with three equivalent Eu(1)Se6 octahedra, edges with three equivalent Sr(1)Se6 octahedra, edges with four equivalent Eu(2)Se6 octahedra, and edges with five equivalent Eu(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Eu(2)-Se(3) bond length is 3.08 Å. Both Eu(2)-Se(1) bond lengths are 3.08 Å. There are two shorter (3.06 Å) and one longer (3.09 Å) Eu(2)-Se(2) bond length. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Sr(1), two equivalent Eu(2), and three equivalent Eu(1) atoms to form SeSrEu5 octahedra that share a cornercorner with one Se(1)SrEu5 octahedra, corners with two equivalent Se(3)Eu6 octahedra, corners with three equivalent Se(2)Sr2Eu4 octahedra, edges with three equivalent Se(3)Eu6 octahedra, edges with four equivalent Se(1)SrEu5 octahedra, and edges with five equivalent Se(2)Sr2Eu4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to two equivalent Sr(1), one Eu(1), and three equivalent Eu(2) atoms to form SeSr2Eu4 octahedra that share a cornercorner with one Se(3)Eu6 octahedra, corners with two equivalent Se(2)Sr2Eu4 octahedra, corners with three equivalent Se(1)SrEu5 octahedra, edges with two equivalent Se(3)Eu6 octahedra, edges with five equivalent Se(2)Sr2Eu4 octahedra, and edges with five equivalent Se(1)SrEu5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Se site, Se(3) is bonded to two equivalent Eu(2) and four equivalent Eu(1) atoms to form SeEu6 octahedra that share corners with two equivalent Se(2)Sr2Eu4 octahedra, corners with four equivalent Se(1)SrEu5 octahedra, edges with two equivalent Se(3)Eu6 octahedra, edges with four equivalent Se(2)Sr2Eu4 octahedra, and edges with six equivalent Se(1)SrEu5 octahedra. The corner-sharing octahedral tilt angles are 1°.

[CIF] data_SrEu4Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.556 _cell_length_b 7.556 _cell_length_c 10.683 _cell_angle_alpha 61.880 _cell_angle_beta 61.880 _cell_angle_gamma 33.555 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrEu4Se5 _chemical_formula_sum 'Sr1 Eu4 Se5' _cell_volume 293.407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.000 1.0 Eu Eu1 1 0.600 0.600 0.600 1.0 Eu Eu2 1 0.200 0.200 0.201 1.0 Eu Eu3 1 0.800 0.800 0.799 1.0 Eu Eu4 1 0.400 0.400 0.400 1.0 Se Se5 1 0.201 0.201 0.697 1.0 Se Se6 1 0.799 0.799 0.303 1.0 Se Se7 1 0.398 0.398 0.898 1.0 Se Se8 1 0.000 0.000 0.500 1.0 Se Se9 1 0.602 0.602 0.102 1.0 [/CIF]

LaTaON2

C2/m

monoclinic

LaTaON2 crystallizes in the monoclinic C2/m space group. La(1) is bonded in a 6-coordinate geometry to two equivalent N(2), four equivalent N(1), and two equivalent O(1) atoms. Ta(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms to form corner-sharing TaN4O2 octahedra. The corner-sharing octahedral tilt angles range from 8-28°. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent La(1) and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing NLa4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ta(1) atoms. O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ta(1) atoms.

LaTaON2 crystallizes in the monoclinic C2/m space group. La(1) is bonded in a 6-coordinate geometry to two equivalent N(2), four equivalent N(1), and two equivalent O(1) atoms. There is one shorter (2.47 Å) and one longer (2.63 Å) La(1)-N(2) bond length. There are two shorter (2.71 Å) and two longer (2.97 Å) La(1)-N(1) bond lengths. Both La(1)-O(1) bond lengths are 2.60 Å. Ta(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms to form corner-sharing TaN4O2 octahedra. The corner-sharing octahedral tilt angles range from 8-28°. Both Ta(1)-N(1) bond lengths are 2.08 Å. Both Ta(1)-N(2) bond lengths are 2.08 Å. Both Ta(1)-O(1) bond lengths are 2.05 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent La(1) and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing NLa4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ta(1) atoms. O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ta(1) atoms.

[CIF] data_LaTaN2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.670 _cell_length_b 5.670 _cell_length_c 5.735 _cell_angle_alpha 60.999 _cell_angle_beta 60.999 _cell_angle_gamma 90.742 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaN2O _chemical_formula_sum 'La2 Ta2 N4 O2' _cell_volume 133.423 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.250 0.250 0.493 1.0 La La1 1 0.750 0.750 0.507 1.0 Ta Ta2 1 0.500 0.000 0.000 1.0 Ta Ta3 1 0.000 0.500 0.000 1.0 N N4 1 0.769 0.231 0.500 1.0 N N5 1 0.326 0.326 0.969 1.0 N N6 1 0.231 0.769 0.500 1.0 N N7 1 0.674 0.674 0.031 1.0 O O8 1 0.189 0.811 0.000 1.0 O O9 1 0.811 0.189 0.000 1.0 [/CIF]

CaMn2O4

P-1

triclinic

CaMn2O4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with ten equivalent Mn(1)O5 square pyramids, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Mn(1)O5 square pyramids. Mn(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted MnO5 square pyramids that share corners with five equivalent Ca(1)O6 octahedra, corners with two equivalent Mn(1)O5 square pyramids, an edgeedge with one Ca(1)O6 octahedra, and edges with three equivalent Mn(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 43-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OCaMn3 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms.

CaMn2O4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with ten equivalent Mn(1)O5 square pyramids, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Mn(1)O5 square pyramids. Both Ca(1)-O(1) bond lengths are 2.42 Å. There are two shorter (2.35 Å) and two longer (2.37 Å) Ca(1)-O(2) bond lengths. Mn(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted MnO5 square pyramids that share corners with five equivalent Ca(1)O6 octahedra, corners with two equivalent Mn(1)O5 square pyramids, an edgeedge with one Ca(1)O6 octahedra, and edges with three equivalent Mn(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 43-62°. There is one shorter (1.89 Å) and one longer (1.95 Å) Mn(1)-O(2) bond length. There are a spread of Mn(1)-O(1) bond distances ranging from 1.92-2.19 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OCaMn3 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms.

[CIF] data_CaMn2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.285 _cell_length_b 4.993 _cell_length_c 5.861 _cell_angle_alpha 67.957 _cell_angle_beta 80.497 _cell_angle_gamma 82.217 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn2O4 _chemical_formula_sum 'Ca1 Mn2 O4' _cell_volume 87.610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.250 0.250 0.500 1.0 Mn Mn1 1 0.552 0.530 0.960 1.0 Mn Mn2 1 0.948 0.970 0.040 1.0 O O3 1 0.100 0.777 0.803 1.0 O O4 1 0.400 0.723 0.197 1.0 O O5 1 0.658 0.273 0.785 1.0 O O6 1 0.842 0.227 0.215 1.0 [/CIF]

MgV4Zn2O10

C2/m

monoclinic

MgV4Zn2O10 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a square co-planar geometry to four equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), and three equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, a cornercorner with one V(2)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(1), one O(5), and three equivalent O(2) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent V(2)O5 trigonal bipyramids, and edges with two equivalent V(2)O5 trigonal bipyramids. Zn(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with three equivalent V(1)O5 trigonal bipyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), and two equivalent Zn(1) atoms to form OV2Zn2 tetrahedra that share corners with two equivalent O(1)V2Zn2 tetrahedra and corners with three equivalent O(5)Mg2VZn tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one Zn(1) atom. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one V(2), and one Zn(1) atom to form OMg2VZn tetrahedra that share corners with three equivalent O(1)V2Zn2 tetrahedra, corners with four equivalent O(5)Mg2VZn tetrahedra, and an edgeedge with one O(5)Mg2VZn tetrahedra.

MgV4Zn2O10 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a square co-planar geometry to four equivalent O(5) atoms. All Mg(1)-O(5) bond lengths are 2.18 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), and three equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, a cornercorner with one V(2)O5 trigonal bipyramid, corners with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. The V(1)-O(1) bond length is 2.01 Å. The V(1)-O(4) bond length is 1.69 Å. There are two shorter (1.92 Å) and one longer (2.02 Å) V(1)-O(3) bond length. In the second V site, V(2) is bonded to one O(1), one O(5), and three equivalent O(2) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent V(2)O5 trigonal bipyramids, and edges with two equivalent V(2)O5 trigonal bipyramids. The V(2)-O(1) bond length is 2.10 Å. The V(2)-O(5) bond length is 1.92 Å. There are two shorter (1.94 Å) and one longer (2.16 Å) V(2)-O(2) bond length. Zn(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with three equivalent V(1)O5 trigonal bipyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The Zn(1)-O(4) bond length is 2.00 Å. The Zn(1)-O(5) bond length is 2.04 Å. Both Zn(1)-O(1) bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), and two equivalent Zn(1) atoms to form OV2Zn2 tetrahedra that share corners with two equivalent O(1)V2Zn2 tetrahedra and corners with three equivalent O(5)Mg2VZn tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one Zn(1) atom. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one V(2), and one Zn(1) atom to form OMg2VZn tetrahedra that share corners with three equivalent O(1)V2Zn2 tetrahedra, corners with four equivalent O(5)Mg2VZn tetrahedra, and an edgeedge with one O(5)Mg2VZn tetrahedra.

[CIF] data_MgV4Zn2O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.366 _cell_length_b 5.680 _cell_length_c 11.949 _cell_angle_alpha 91.344 _cell_angle_beta 90.007 _cell_angle_gamma 107.226 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV4Zn2O10 _chemical_formula_sum 'Mg1 V4 Zn2 O10' _cell_volume 218.160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.000 1.0 V V1 1 0.222 0.445 0.603 1.0 V V2 1 0.778 0.555 0.397 1.0 V V3 1 0.779 0.558 0.111 1.0 V V4 1 0.221 0.442 0.889 1.0 Zn Zn5 1 0.933 0.866 0.752 1.0 Zn Zn6 1 0.067 0.134 0.248 1.0 O O7 1 0.673 0.346 0.256 1.0 O O8 1 0.327 0.654 0.744 1.0 O O9 1 0.203 0.406 0.068 1.0 O O10 1 0.797 0.594 0.932 1.0 O O11 1 0.797 0.594 0.566 1.0 O O12 1 0.203 0.406 0.434 1.0 O O13 1 0.078 0.155 0.652 1.0 O O14 1 0.922 0.845 0.348 1.0 O O15 1 0.045 0.089 0.892 1.0 O O16 1 0.955 0.911 0.108 1.0 [/CIF]

YHg3

P6_3/mmc

hexagonal

YHg3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded to twelve equivalent Hg(1) atoms to form a mixture of face and corner-sharing YHg12 cuboctahedra. Hg(1) is bonded in a 4-coordinate geometry to four equivalent Y(1) atoms.

YHg3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded to twelve equivalent Hg(1) atoms to form a mixture of face and corner-sharing YHg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.31 Å) Y(1)-Hg(1) bond lengths. Hg(1) is bonded in a 4-coordinate geometry to four equivalent Y(1) atoms.

[CIF] data_YHg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.620 _cell_length_b 6.620 _cell_length_c 4.953 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHg3 _chemical_formula_sum 'Y2 Hg6' _cell_volume 187.988 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.667 0.333 0.750 1.0 Y Y1 1 0.333 0.667 0.250 1.0 Hg Hg2 1 0.670 0.835 0.750 1.0 Hg Hg3 1 0.330 0.165 0.250 1.0 Hg Hg4 1 0.835 0.165 0.250 1.0 Hg Hg5 1 0.165 0.330 0.750 1.0 Hg Hg6 1 0.165 0.835 0.750 1.0 Hg Hg7 1 0.835 0.670 0.250 1.0 [/CIF]

ScRh2Sb

Fm-3m

cubic

ScRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) and six equivalent Sb(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Sc(1) and eight equivalent Rh(1) atoms.

ScRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) and six equivalent Sb(1) atoms. All Sc(1)-Rh(1) bond lengths are 2.78 Å. All Sc(1)-Sb(1) bond lengths are 3.21 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent Sb(1) atoms. All Rh(1)-Sb(1) bond lengths are 2.78 Å. Sb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Sc(1) and eight equivalent Rh(1) atoms.

[CIF] data_ScSbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.542 _cell_length_b 4.542 _cell_length_c 4.542 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbRh2 _chemical_formula_sum 'Sc1 Sb1 Rh2' _cell_volume 66.269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.750 0.750 0.750 1.0 Sb Sb1 1 0.250 0.250 0.250 1.0 Rh Rh2 1 0.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

C

Pmmm

orthorhombic

C crystallizes in the orthorhombic Pmmm space group. There are three inequivalent C sites. In the first C site, C(1) is bonded to two equivalent C(2) and two equivalent C(3) atoms to form a mixture of edge and corner-sharing CC4 tetrahedra. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. In the third C site, C(3) is bonded in a distorted T-shaped geometry to one C(3) and two equivalent C(1) atoms.

C crystallizes in the orthorhombic Pmmm space group. There are three inequivalent C sites. In the first C site, C(1) is bonded to two equivalent C(2) and two equivalent C(3) atoms to form a mixture of edge and corner-sharing CC4 tetrahedra. Both C(1)-C(2) bond lengths are 1.54 Å. Both C(1)-C(3) bond lengths are 1.54 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. The C(2)-C(2) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted T-shaped geometry to one C(3) and two equivalent C(1) atoms. The C(3)-C(3) bond length is 1.33 Å.

[CIF] data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.606 _cell_length_b 3.425 _cell_length_c 5.232 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 46.692 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.500 0.500 0.217 1.0 C C1 1 0.500 0.500 0.783 1.0 C C2 1 0.000 0.500 0.628 1.0 C C3 1 0.000 0.500 0.372 1.0 C C4 1 0.500 0.806 0.000 1.0 C C5 1 0.500 0.194 0.000 1.0 [/CIF]

Na3SmMn3(AsO5)3

P6_3/m

hexagonal

Na3SmMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. Sm(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. As(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Mn(1), and one As(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one As(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Sm(1), and two equivalent Mn(1) atoms. In the fourth O site, O(2) is bonded to one Na(1), one Sm(1), one Mn(1), and one As(1) atom to form a mixture of distorted corner and edge-sharing ONaSmMnAs trigonal pyramids.

Na3SmMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. The Na(1)-O(1) bond length is 2.80 Å. The Na(1)-O(3) bond length is 2.62 Å. Both Na(1)-O(2) bond lengths are 2.69 Å. There is one shorter (2.33 Å) and one longer (2.63 Å) Na(1)-O(4) bond length. Sm(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. All Sm(1)-O(1) bond lengths are 2.51 Å. All Sm(1)-O(2) bond lengths are 2.55 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. Both Mn(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(2) bond lengths are 2.07 Å. Both Mn(1)-O(3) bond lengths are 2.13 Å. As(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. The As(1)-O(3) bond length is 1.73 Å. The As(1)-O(4) bond length is 1.69 Å. Both As(1)-O(2) bond lengths are 1.74 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Mn(1), and one As(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one As(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Sm(1), and two equivalent Mn(1) atoms. In the fourth O site, O(2) is bonded to one Na(1), one Sm(1), one Mn(1), and one As(1) atom to form a mixture of distorted corner and edge-sharing ONaSmMnAs trigonal pyramids.

[CIF] data_Na3SmMn3(AsO5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.276 _cell_length_b 11.276 _cell_length_c 6.126 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3SmMn3(AsO5)3 _chemical_formula_sum 'Na6 Sm2 Mn6 As6 O30' _cell_volume 674.570 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.840 0.730 0.750 1.0 Na Na1 1 0.890 0.160 0.750 1.0 Na Na2 1 0.270 0.110 0.750 1.0 Na Na3 1 0.160 0.270 0.250 1.0 Na Na4 1 0.110 0.840 0.250 1.0 Na Na5 1 0.730 0.890 0.250 1.0 Sm Sm6 1 0.333 0.667 0.250 1.0 Sm Sm7 1 0.667 0.333 0.750 1.0 Mn Mn8 1 0.500 0.500 0.500 1.0 Mn Mn9 1 0.000 0.500 0.500 1.0 Mn Mn10 1 0.500 0.000 0.500 1.0 Mn Mn11 1 0.500 0.500 0.000 1.0 Mn Mn12 1 0.000 0.500 0.000 1.0 Mn Mn13 1 0.500 0.000 0.000 1.0 As As14 1 0.214 0.400 0.750 1.0 As As15 1 0.186 0.786 0.750 1.0 As As16 1 0.600 0.814 0.750 1.0 As As17 1 0.786 0.600 0.250 1.0 As As18 1 0.814 0.214 0.250 1.0 As As19 1 0.400 0.186 0.250 1.0 O O20 1 0.524 0.614 0.250 1.0 O O21 1 0.089 0.476 0.250 1.0 O O22 1 0.386 0.911 0.250 1.0 O O23 1 0.476 0.386 0.750 1.0 O O24 1 0.911 0.524 0.750 1.0 O O25 1 0.614 0.089 0.750 1.0 O O26 1 0.308 0.482 0.518 1.0 O O27 1 0.174 0.692 0.518 1.0 O O28 1 0.518 0.826 0.518 1.0 O O29 1 0.692 0.518 0.018 1.0 O O30 1 0.826 0.308 0.018 1.0 O O31 1 0.482 0.174 0.018 1.0 O O32 1 0.692 0.518 0.482 1.0 O O33 1 0.826 0.308 0.482 1.0 O O34 1 0.482 0.174 0.482 1.0 O O35 1 0.308 0.482 0.982 1.0 O O36 1 0.174 0.692 0.982 1.0 O O37 1 0.518 0.826 0.982 1.0 O O38 1 0.073 0.422 0.750 1.0 O O39 1 0.349 0.927 0.750 1.0 O O40 1 0.578 0.651 0.750 1.0 O O41 1 0.927 0.578 0.250 1.0 O O42 1 0.651 0.073 0.250 1.0 O O43 1 0.422 0.349 0.250 1.0 O O44 1 0.150 0.228 0.750 1.0 O O45 1 0.078 0.850 0.750 1.0 O O46 1 0.772 0.922 0.750 1.0 O O47 1 0.850 0.772 0.250 1.0 O O48 1 0.922 0.150 0.250 1.0 O O49 1 0.228 0.078 0.250 1.0 [/CIF]

MgFeSbO4

Amm2

orthorhombic

MgFeSbO4 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Sb(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra, edges with two equivalent Sb(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Fe(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Sb(1) atoms.

MgFeSbO4 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Sb(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and an edgeedge with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. Both Mg(1)-O(1) bond lengths are 2.01 Å. Both Mg(1)-O(3) bond lengths are 2.01 Å. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. The Fe(1)-O(2) bond length is 2.00 Å. All Fe(1)-O(1) bond lengths are 2.20 Å. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra, edges with two equivalent Sb(1)O6 octahedra, and an edgeedge with one Mg(1)O4 tetrahedra. Both Sb(1)-O(1) bond lengths are 2.09 Å. Both Sb(1)-O(2) bond lengths are 2.11 Å. Both Sb(1)-O(3) bond lengths are 2.35 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Fe(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Sb(1) atoms.

[CIF] data_MgFeSbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.186 _cell_length_b 5.520 _cell_length_c 5.520 _cell_angle_alpha 106.137 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeSbO4 _chemical_formula_sum 'Mg1 Fe1 Sb1 O4' _cell_volume 93.257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.304 0.696 1.0 Fe Fe1 1 0.500 0.585 0.415 1.0 Sb Sb2 1 0.000 0.970 0.030 1.0 O O3 1 0.000 0.299 0.330 1.0 O O4 1 0.000 0.670 0.701 1.0 O O5 1 0.500 0.812 0.188 1.0 O O6 1 0.500 0.165 0.835 1.0 [/CIF]

Cs2PSe5

P-1

triclinic

Cs2PSe5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Se(2), one Se(5), two equivalent Se(1), two equivalent Se(4), and three equivalent Se(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), and four equivalent Se(5) atoms. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(5) atom. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one P(1) atom. In the second Se site, Se(2) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), one P(1), and one Se(4) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(2), three equivalent Cs(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Se(2), and one Se(4) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Cs(1), four equivalent Cs(2), and one P(1) atom.

Cs2PSe5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Se(2), one Se(5), two equivalent Se(1), two equivalent Se(4), and three equivalent Se(3) atoms. The Cs(1)-Se(2) bond length is 4.20 Å. The Cs(1)-Se(5) bond length is 3.98 Å. There is one shorter (3.84 Å) and one longer (3.95 Å) Cs(1)-Se(1) bond length. There is one shorter (3.80 Å) and one longer (3.84 Å) Cs(1)-Se(4) bond length. There are a spread of Cs(1)-Se(3) bond distances ranging from 3.73-3.88 Å. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), and four equivalent Se(5) atoms. The Cs(2)-Se(3) bond length is 3.66 Å. There is one shorter (3.77 Å) and one longer (4.11 Å) Cs(2)-Se(1) bond length. There is one shorter (3.79 Å) and one longer (3.84 Å) Cs(2)-Se(2) bond length. There are a spread of Cs(2)-Se(5) bond distances ranging from 3.74-3.85 Å. P(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(5) atom. The P(1)-Se(1) bond length is 2.16 Å. The P(1)-Se(2) bond length is 2.34 Å. The P(1)-Se(3) bond length is 2.16 Å. The P(1)-Se(5) bond length is 2.19 Å. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one P(1) atom. In the second Se site, Se(2) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), one P(1), and one Se(4) atom. The Se(2)-Se(4) bond length is 2.32 Å. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(2), three equivalent Cs(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Se(2), and one Se(4) atom. The Se(4)-Se(4) bond length is 2.44 Å. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Cs(1), four equivalent Cs(2), and one P(1) atom.

[CIF] data_Cs2PSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.497 _cell_length_b 7.624 _cell_length_c 10.346 _cell_angle_alpha 85.546 _cell_angle_beta 87.862 _cell_angle_gamma 85.265 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PSe5 _chemical_formula_sum 'Cs4 P2 Se10' _cell_volume 587.285 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.800 0.142 0.635 1.0 Cs Cs1 1 0.200 0.858 0.365 1.0 Cs Cs2 1 0.222 0.278 0.969 1.0 Cs Cs3 1 0.778 0.722 0.031 1.0 P P4 1 0.249 0.790 0.779 1.0 P P5 1 0.751 0.210 0.221 1.0 Se Se6 1 0.979 0.326 0.291 1.0 Se Se7 1 0.504 0.595 0.758 1.0 Se Se8 1 0.302 0.039 0.676 1.0 Se Se9 1 0.021 0.674 0.709 1.0 Se Se10 1 0.595 0.605 0.541 1.0 Se Se11 1 0.405 0.395 0.459 1.0 Se Se12 1 0.269 0.773 0.990 1.0 Se Se13 1 0.698 0.961 0.324 1.0 Se Se14 1 0.731 0.227 0.010 1.0 Se Se15 1 0.496 0.405 0.242 1.0 [/CIF]

Sr3Fe2TeO9

P-3m1

trigonal

Sr3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with six equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Te(1)O6 octahedra, and faces with six equivalent Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with nine equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Te(1)O6 octahedra, and faces with five equivalent Fe(1)O6 octahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Te(1)O6 octahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with five equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Te(1) is bonded to six equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Sr(1), three equivalent Sr(2), one Fe(1), and one Te(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4FeTe octahedra. The corner-sharing octahedral tilt angles range from 0-63°.

Sr3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with six equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Te(1)O6 octahedra, and faces with six equivalent Fe(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.82 Å. All Sr(1)-O(2) bond lengths are 2.84 Å. In the second Sr site, Sr(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with nine equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Te(1)O6 octahedra, and faces with five equivalent Fe(1)O6 octahedra. All Sr(2)-O(1) bond lengths are 2.76 Å. There are six shorter (2.83 Å) and three longer (2.89 Å) Sr(2)-O(2) bond lengths. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Te(1)O6 octahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with five equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. All Fe(1)-O(1) bond lengths are 1.94 Å. All Fe(1)-O(2) bond lengths are 2.12 Å. Te(1) is bonded to six equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Te(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Sr(1), three equivalent Sr(2), one Fe(1), and one Te(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4FeTe octahedra. The corner-sharing octahedral tilt angles range from 0-63°.

[CIF] data_Sr3Fe2TeO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.644 _cell_length_b 5.644 _cell_length_c 6.949 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Fe2TeO9 _chemical_formula_sum 'Sr3 Fe2 Te1 O9' _cell_volume 191.737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.667 0.333 0.667 1.0 Sr Sr1 1 0.333 0.667 0.345 1.0 Sr Sr2 1 0.000 1.000 0.988 1.0 Fe Fe3 1 0.000 1.000 0.516 1.0 Fe Fe4 1 0.333 0.667 0.817 1.0 Te Te5 1 0.667 0.333 0.167 1.0 O O6 1 0.667 0.833 0.667 1.0 O O7 1 0.167 0.833 0.667 1.0 O O8 1 0.167 0.333 0.667 1.0 O O9 1 0.341 0.171 0.328 1.0 O O10 1 0.992 0.496 0.006 1.0 O O11 1 0.829 0.171 0.328 1.0 O O12 1 0.504 0.496 0.006 1.0 O O13 1 0.829 0.659 0.328 1.0 O O14 1 0.504 0.008 0.006 1.0 [/CIF]

MgWAsO5

P2_12_12_1

orthorhombic

MgWAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent W(1)O6 octahedra and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-51°. W(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form WO6 octahedra that share corners with four equivalent Mg(1)O5 trigonal bipyramids and edges with two equivalent W(1)O6 octahedra. As(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one As(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one W(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to two equivalent W(1) atoms.

MgWAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent W(1)O6 octahedra and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-51°. The Mg(1)-O(1) bond length is 2.05 Å. The Mg(1)-O(3) bond length is 2.23 Å. The Mg(1)-O(4) bond length is 2.10 Å. There is one shorter (2.02 Å) and one longer (2.26 Å) Mg(1)-O(2) bond length. W(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form WO6 octahedra that share corners with four equivalent Mg(1)O5 trigonal bipyramids and edges with two equivalent W(1)O6 octahedra. The W(1)-O(3) bond length is 1.91 Å. The W(1)-O(4) bond length is 2.13 Å. There is one shorter (2.04 Å) and one longer (2.07 Å) W(1)-O(1) bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) W(1)-O(5) bond length. As(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. The As(1)-O(2) bond length is 1.74 Å. The As(1)-O(3) bond length is 2.20 Å. The As(1)-O(4) bond length is 1.82 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one As(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one W(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to two equivalent W(1) atoms.

[CIF] data_MgAsWO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.082 _cell_length_b 7.977 _cell_length_c 9.246 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAsWO5 _chemical_formula_sum 'Mg4 As4 W4 O20' _cell_volume 448.538 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.989 0.651 0.872 1.0 Mg Mg1 1 0.511 0.349 0.372 1.0 Mg Mg2 1 0.011 0.151 0.628 1.0 Mg Mg3 1 0.489 0.849 0.128 1.0 As As4 1 0.435 0.327 0.694 1.0 As As5 1 0.065 0.673 0.194 1.0 As As6 1 0.565 0.827 0.806 1.0 As As7 1 0.935 0.173 0.306 1.0 W W8 1 0.270 0.745 0.523 1.0 W W9 1 0.230 0.255 0.023 1.0 W W10 1 0.730 0.245 0.977 1.0 W W11 1 0.770 0.755 0.477 1.0 O O12 1 0.523 0.584 0.463 1.0 O O13 1 0.977 0.416 0.963 1.0 O O14 1 0.477 0.084 0.037 1.0 O O15 1 0.023 0.916 0.537 1.0 O O16 1 0.329 0.248 0.533 1.0 O O17 1 0.171 0.752 0.033 1.0 O O18 1 0.671 0.748 0.967 1.0 O O19 1 0.829 0.252 0.467 1.0 O O20 1 0.727 0.193 0.775 1.0 O O21 1 0.773 0.807 0.275 1.0 O O22 1 0.273 0.693 0.725 1.0 O O23 1 0.227 0.307 0.225 1.0 O O24 1 0.229 0.211 0.796 1.0 O O25 1 0.271 0.789 0.296 1.0 O O26 1 0.771 0.711 0.704 1.0 O O27 1 0.729 0.289 0.204 1.0 O O28 1 0.017 0.594 0.472 1.0 O O29 1 0.483 0.406 0.972 1.0 O O30 1 0.983 0.094 0.028 1.0 O O31 1 0.517 0.906 0.528 1.0 [/CIF]

Ag3SI

Fmm2

orthorhombic

Ag3SI crystallizes in the orthorhombic Fmm2 space group. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. In the fourth Ag site, Ag(4) is bonded in a distorted see-saw-like geometry to two equivalent S(1) and two equivalent I(1) atoms. S(1) is bonded to one Ag(3), one Ag(4), two equivalent Ag(1), and two equivalent Ag(2) atoms to form corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles range from 21-31°. I(1) is bonded in a distorted hexagonal planar geometry to one Ag(3), one Ag(4), two equivalent Ag(1), and two equivalent Ag(2) atoms.

Ag3SI crystallizes in the orthorhombic Fmm2 space group. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. Both Ag(1)-S(1) bond lengths are 2.53 Å. Both Ag(1)-I(1) bond lengths are 3.19 Å. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. There is one shorter (2.54 Å) and one longer (2.63 Å) Ag(2)-S(1) bond length. Both Ag(2)-I(1) bond lengths are 3.15 Å. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. Both Ag(3)-S(1) bond lengths are 2.56 Å. Both Ag(3)-I(1) bond lengths are 3.21 Å. In the fourth Ag site, Ag(4) is bonded in a distorted see-saw-like geometry to two equivalent S(1) and two equivalent I(1) atoms. Both Ag(4)-S(1) bond lengths are 2.55 Å. Both Ag(4)-I(1) bond lengths are 3.11 Å. S(1) is bonded to one Ag(3), one Ag(4), two equivalent Ag(1), and two equivalent Ag(2) atoms to form corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles range from 21-31°. I(1) is bonded in a distorted hexagonal planar geometry to one Ag(3), one Ag(4), two equivalent Ag(1), and two equivalent Ag(2) atoms.

[CIF] data_Ag3SI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.116 _cell_length_b 7.033 _cell_length_c 6.991 _cell_angle_alpha 60.980 _cell_angle_beta 59.800 _cell_angle_gamma 59.220 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3SI _chemical_formula_sum 'Ag6 S2 I2' _cell_volume 247.259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.942 0.942 0.558 1.0 Ag Ag1 1 0.451 0.056 0.944 1.0 Ag Ag2 1 0.952 0.952 0.048 1.0 Ag Ag3 1 0.442 0.442 0.058 1.0 Ag Ag4 1 0.056 0.451 0.549 1.0 Ag Ag5 1 0.554 0.554 0.446 1.0 S S6 1 0.257 0.759 0.241 1.0 S S7 1 0.759 0.257 0.743 1.0 I I8 1 0.995 0.497 0.005 1.0 I I9 1 0.497 0.995 0.503 1.0 [/CIF]

K6MnSe4

P6_3mc

hexagonal

K6MnSe4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. Mn(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Mn(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to three equivalent K(1), four equivalent K(2), and one Mn(1) atom.

K6MnSe4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. The K(1)-Se(1) bond length is 3.32 Å. All K(1)-Se(2) bond lengths are 3.24 Å. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. The K(2)-Se(1) bond length is 3.39 Å. There are two shorter (3.34 Å) and two longer (3.53 Å) K(2)-Se(2) bond lengths. Mn(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(2) atoms. The Mn(1)-Se(1) bond length is 2.59 Å. All Mn(1)-Se(2) bond lengths are 2.59 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Mn(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to three equivalent K(1), four equivalent K(2), and one Mn(1) atom.

[CIF] data_K6MnSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.250 _cell_length_b 10.250 _cell_length_c 7.969 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6MnSe4 _chemical_formula_sum 'K12 Mn2 Se8' _cell_volume 725.049 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.147 0.853 0.543 1.0 K K1 1 0.294 0.147 0.043 1.0 K K2 1 0.853 0.706 0.043 1.0 K K3 1 0.147 0.294 0.543 1.0 K K4 1 0.706 0.853 0.543 1.0 K K5 1 0.853 0.147 0.043 1.0 K K6 1 0.528 0.472 0.368 1.0 K K7 1 0.056 0.528 0.868 1.0 K K8 1 0.472 0.944 0.868 1.0 K K9 1 0.528 0.056 0.368 1.0 K K10 1 0.944 0.472 0.368 1.0 K K11 1 0.472 0.528 0.868 1.0 Mn Mn12 1 0.333 0.667 0.251 1.0 Mn Mn13 1 0.667 0.333 0.751 1.0 Se Se14 1 0.333 0.667 0.576 1.0 Se Se15 1 0.667 0.333 0.076 1.0 Se Se16 1 0.195 0.805 0.151 1.0 Se Se17 1 0.390 0.195 0.651 1.0 Se Se18 1 0.805 0.610 0.651 1.0 Se Se19 1 0.195 0.390 0.151 1.0 Se Se20 1 0.610 0.805 0.151 1.0 Se Se21 1 0.805 0.195 0.651 1.0 [/CIF]

Tm2O3

C2/m

monoclinic

Tm2O3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. In the second Tm site, Tm(2) is bonded in a 7-coordinate geometry to one O(2), one O(5), two equivalent O(1), and three equivalent O(4) atoms. In the third Tm site, Tm(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Tm(3), two equivalent Tm(1), and two equivalent Tm(2) atoms to form distorted OTm5 square pyramids that share corners with two equivalent O(3)Tm4 tetrahedra, corners with five equivalent O(4)Tm4 tetrahedra, corners with two equivalent O(2)Tm4 trigonal pyramids, edges with two equivalent O(5)Tm6 octahedra, edges with two equivalent O(1)Tm5 square pyramids, an edgeedge with one O(4)Tm4 tetrahedra, edges with two equivalent O(3)Tm4 tetrahedra, and edges with three equivalent O(2)Tm4 trigonal pyramids. In the second O site, O(2) is bonded to one Tm(2) and three equivalent Tm(1) atoms to form distorted OTm4 trigonal pyramids that share a cornercorner with one O(5)Tm6 octahedra, corners with two equivalent O(1)Tm5 square pyramids, corners with three equivalent O(4)Tm4 tetrahedra, corners with six equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(2)Tm4 trigonal pyramids, edges with three equivalent O(1)Tm5 square pyramids, and edges with two equivalent O(2)Tm4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the third O site, O(3) is bonded to two equivalent Tm(1) and two equivalent Tm(3) atoms to form OTm4 tetrahedra that share corners with two equivalent O(5)Tm6 octahedra, corners with two equivalent O(1)Tm5 square pyramids, corners with two equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(4)Tm4 tetrahedra, corners with six equivalent O(2)Tm4 trigonal pyramids, an edgeedge with one O(5)Tm6 octahedra, edges with two equivalent O(1)Tm5 square pyramids, and an edgeedge with one O(3)Tm4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth O site, O(4) is bonded to one Tm(3) and three equivalent Tm(2) atoms to form OTm4 tetrahedra that share a cornercorner with one O(5)Tm6 octahedra, corners with five equivalent O(1)Tm5 square pyramids, corners with two equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(4)Tm4 tetrahedra, corners with three equivalent O(2)Tm4 trigonal pyramids, edges with two equivalent O(5)Tm6 octahedra, an edgeedge with one O(1)Tm5 square pyramid, and edges with two equivalent O(4)Tm4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O site, O(5) is bonded to two equivalent Tm(2) and four equivalent Tm(3) atoms to form OTm6 octahedra that share corners with two equivalent O(4)Tm4 tetrahedra, corners with four equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(2)Tm4 trigonal pyramids, edges with two equivalent O(5)Tm6 octahedra, edges with four equivalent O(1)Tm5 square pyramids, edges with two equivalent O(3)Tm4 tetrahedra, and edges with four equivalent O(4)Tm4 tetrahedra.

Tm2O3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Both Tm(1)-O(1) bond lengths are 2.42 Å. There is one shorter (2.21 Å) and one longer (2.37 Å) Tm(1)-O(3) bond length. There are two shorter (2.19 Å) and one longer (2.50 Å) Tm(1)-O(2) bond length. In the second Tm site, Tm(2) is bonded in a 7-coordinate geometry to one O(2), one O(5), two equivalent O(1), and three equivalent O(4) atoms. The Tm(2)-O(2) bond length is 2.25 Å. The Tm(2)-O(5) bond length is 2.67 Å. Both Tm(2)-O(1) bond lengths are 2.35 Å. There is one shorter (2.19 Å) and two longer (2.20 Å) Tm(2)-O(4) bond lengths. In the third Tm site, Tm(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra are not tilted. The Tm(3)-O(1) bond length is 2.20 Å. The Tm(3)-O(4) bond length is 2.14 Å. Both Tm(3)-O(3) bond lengths are 2.15 Å. Both Tm(3)-O(5) bond lengths are 2.41 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Tm(3), two equivalent Tm(1), and two equivalent Tm(2) atoms to form distorted OTm5 square pyramids that share corners with two equivalent O(3)Tm4 tetrahedra, corners with five equivalent O(4)Tm4 tetrahedra, corners with two equivalent O(2)Tm4 trigonal pyramids, edges with two equivalent O(5)Tm6 octahedra, edges with two equivalent O(1)Tm5 square pyramids, an edgeedge with one O(4)Tm4 tetrahedra, edges with two equivalent O(3)Tm4 tetrahedra, and edges with three equivalent O(2)Tm4 trigonal pyramids. In the second O site, O(2) is bonded to one Tm(2) and three equivalent Tm(1) atoms to form distorted OTm4 trigonal pyramids that share a cornercorner with one O(5)Tm6 octahedra, corners with two equivalent O(1)Tm5 square pyramids, corners with three equivalent O(4)Tm4 tetrahedra, corners with six equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(2)Tm4 trigonal pyramids, edges with three equivalent O(1)Tm5 square pyramids, and edges with two equivalent O(2)Tm4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the third O site, O(3) is bonded to two equivalent Tm(1) and two equivalent Tm(3) atoms to form OTm4 tetrahedra that share corners with two equivalent O(5)Tm6 octahedra, corners with two equivalent O(1)Tm5 square pyramids, corners with two equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(4)Tm4 tetrahedra, corners with six equivalent O(2)Tm4 trigonal pyramids, an edgeedge with one O(5)Tm6 octahedra, edges with two equivalent O(1)Tm5 square pyramids, and an edgeedge with one O(3)Tm4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth O site, O(4) is bonded to one Tm(3) and three equivalent Tm(2) atoms to form OTm4 tetrahedra that share a cornercorner with one O(5)Tm6 octahedra, corners with five equivalent O(1)Tm5 square pyramids, corners with two equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(4)Tm4 tetrahedra, corners with three equivalent O(2)Tm4 trigonal pyramids, edges with two equivalent O(5)Tm6 octahedra, an edgeedge with one O(1)Tm5 square pyramid, and edges with two equivalent O(4)Tm4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O site, O(5) is bonded to two equivalent Tm(2) and four equivalent Tm(3) atoms to form OTm6 octahedra that share corners with two equivalent O(4)Tm4 tetrahedra, corners with four equivalent O(3)Tm4 tetrahedra, corners with two equivalent O(2)Tm4 trigonal pyramids, edges with two equivalent O(5)Tm6 octahedra, edges with four equivalent O(1)Tm5 square pyramids, edges with two equivalent O(3)Tm4 tetrahedra, and edges with four equivalent O(4)Tm4 tetrahedra.

[CIF] data_Tm2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.405 _cell_length_b 7.066 _cell_length_c 8.430 _cell_angle_alpha 99.903 _cell_angle_beta 90.000 _cell_angle_gamma 103.940 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2O3 _chemical_formula_sum 'Tm6 O9' _cell_volume 193.711 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.635 0.270 0.487 1.0 Tm Tm1 1 0.691 0.382 0.137 1.0 Tm Tm2 1 0.309 0.618 0.863 1.0 Tm Tm3 1 0.033 0.065 0.814 1.0 Tm Tm4 1 0.365 0.730 0.513 1.0 Tm Tm5 1 0.967 0.935 0.186 1.0 O O6 1 0.127 0.255 0.281 1.0 O O7 1 0.207 0.414 0.623 1.0 O O8 1 0.530 0.059 0.657 1.0 O O9 1 0.873 0.745 0.719 1.0 O O10 1 0.826 0.651 0.031 1.0 O O11 1 0.500 0.000 0.000 1.0 O O12 1 0.174 0.349 0.969 1.0 O O13 1 0.793 0.586 0.377 1.0 O O14 1 0.470 0.941 0.343 1.0 [/CIF]

PtCrSb

P2_13

cubic

PtCrSb is alpha boron-derived structured and crystallizes in the cubic P2_13 space group. Cr(1) is bonded in a 7-coordinate geometry to three equivalent Pt(1) and four equivalent Sb(1) atoms. Pt(1) is bonded in a hexagonal planar geometry to three equivalent Cr(1) and three equivalent Sb(1) atoms. Sb(1) is bonded in a 7-coordinate geometry to four equivalent Cr(1) and three equivalent Pt(1) atoms.

PtCrSb is alpha boron-derived structured and crystallizes in the cubic P2_13 space group. Cr(1) is bonded in a 7-coordinate geometry to three equivalent Pt(1) and four equivalent Sb(1) atoms. All Cr(1)-Pt(1) bond lengths are 2.60 Å. There are three shorter (2.77 Å) and one longer (2.83 Å) Cr(1)-Sb(1) bond length. Pt(1) is bonded in a hexagonal planar geometry to three equivalent Cr(1) and three equivalent Sb(1) atoms. All Pt(1)-Sb(1) bond lengths are 2.75 Å. Sb(1) is bonded in a 7-coordinate geometry to four equivalent Cr(1) and three equivalent Pt(1) atoms.

[CIF] data_CrSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.422 _cell_length_b 6.422 _cell_length_c 6.422 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSbPt _chemical_formula_sum 'Cr4 Sb4 Pt4' _cell_volume 264.838 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.991 0.491 0.009 1.0 Cr Cr1 1 0.491 0.009 0.991 1.0 Cr Cr2 1 0.009 0.991 0.491 1.0 Cr Cr3 1 0.509 0.509 0.509 1.0 Sb Sb4 1 0.737 0.237 0.263 1.0 Sb Sb5 1 0.237 0.263 0.737 1.0 Sb Sb6 1 0.263 0.737 0.237 1.0 Sb Sb7 1 0.763 0.763 0.763 1.0 Pt Pt8 1 0.367 0.867 0.633 1.0 Pt Pt9 1 0.867 0.633 0.367 1.0 Pt Pt10 1 0.633 0.367 0.867 1.0 Pt Pt11 1 0.133 0.133 0.133 1.0 [/CIF]

Mg

Im-3m

cubic

Mg is Tungsten structured and crystallizes in the cubic Im-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

Mg is Tungsten structured and crystallizes in the cubic Im-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. All Mg(1)-Mg(1) bond lengths are 3.07 Å.

[CIF] data_Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.071 _cell_length_b 3.071 _cell_length_c 3.071 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg _chemical_formula_sum Mg1 _cell_volume 22.285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 [/CIF]

PrMnSi2

Cmcm

orthorhombic

PrMnSi2 crystallizes in the orthorhombic Cmcm space group. Pr(1) is bonded in a 15-coordinate geometry to five equivalent Mn(1), four equivalent Si(2), and six equivalent Si(1) atoms. Mn(1) is bonded in a 5-coordinate geometry to five equivalent Pr(1), one Si(1), and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted single-bond geometry to six equivalent Pr(1), one Mn(1), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to four equivalent Pr(1) and four equivalent Mn(1) atoms.

PrMnSi2 crystallizes in the orthorhombic Cmcm space group. Pr(1) is bonded in a 15-coordinate geometry to five equivalent Mn(1), four equivalent Si(2), and six equivalent Si(1) atoms. There are four shorter (3.29 Å) and one longer (3.39 Å) Pr(1)-Mn(1) bond length. There are two shorter (3.15 Å) and two longer (3.21 Å) Pr(1)-Si(2) bond lengths. There are four shorter (3.20 Å) and two longer (3.25 Å) Pr(1)-Si(1) bond lengths. Mn(1) is bonded in a 5-coordinate geometry to five equivalent Pr(1), one Si(1), and four equivalent Si(2) atoms. The Mn(1)-Si(1) bond length is 2.35 Å. There are two shorter (2.35 Å) and two longer (2.40 Å) Mn(1)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted single-bond geometry to six equivalent Pr(1), one Mn(1), and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 2.52 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to four equivalent Pr(1) and four equivalent Mn(1) atoms.

[CIF] data_PrMnSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.213 _cell_length_b 4.332 _cell_length_c 8.454 _cell_angle_alpha 104.845 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMnSi2 _chemical_formula_sum 'Pr2 Mn2 Si4' _cell_volume 149.161 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.250 0.394 0.788 1.0 Pr Pr1 1 0.750 0.606 0.212 1.0 Mn Mn2 1 0.250 0.187 0.373 1.0 Mn Mn3 1 0.750 0.813 0.627 1.0 Si Si4 1 0.250 0.042 0.085 1.0 Si Si5 1 0.750 0.958 0.915 1.0 Si Si6 1 0.250 0.749 0.498 1.0 Si Si7 1 0.750 0.251 0.502 1.0 [/CIF]

Er2BiO2

I4/mmm

tetragonal

Er2BiO2 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 4-coordinate geometry to four equivalent Bi(1) and four equivalent O(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. O(1) is bonded to four equivalent Er(1) atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra.

Er2BiO2 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 4-coordinate geometry to four equivalent Bi(1) and four equivalent O(1) atoms. All Er(1)-Bi(1) bond lengths are 3.52 Å. All Er(1)-O(1) bond lengths are 2.19 Å. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. O(1) is bonded to four equivalent Er(1) atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra.

[CIF] data_Er2BiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.192 _cell_length_b 7.192 _cell_length_c 7.192 _cell_angle_alpha 149.186 _cell_angle_beta 149.186 _cell_angle_gamma 44.138 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2BiO2 _chemical_formula_sum 'Er2 Bi1 O2' _cell_volume 97.346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.669 0.669 0.000 1.0 Er Er1 1 0.331 0.331 0.000 1.0 Bi Bi2 1 0.000 0.000 0.000 1.0 O O3 1 0.750 0.250 0.500 1.0 O O4 1 0.250 0.750 0.500 1.0 [/CIF]

Na2VBPO7

P2_1/c

monoclinic

Na2VBPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one P(1) atom. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one B(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one V(1), and one B(1) atom. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one B(1) atom.

Na2VBPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. The Na(1)-O(1) bond length is 2.19 Å. The Na(1)-O(2) bond length is 2.32 Å. The Na(1)-O(3) bond length is 2.30 Å. The Na(1)-O(4) bond length is 2.55 Å. The Na(1)-O(7) bond length is 2.68 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Na(2)-O(1) bond length is 2.19 Å. The Na(2)-O(2) bond length is 2.32 Å. The Na(2)-O(3) bond length is 2.30 Å. The Na(2)-O(4) bond length is 2.55 Å. The Na(2)-O(6) bond length is 2.68 Å. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The V(1)-O(2) bond length is 1.90 Å. The V(1)-O(3) bond length is 1.89 Å. The V(1)-O(4) bond length is 2.11 Å. The V(1)-O(5) bond length is 2.05 Å. The V(1)-O(6) bond length is 1.95 Å. The V(1)-O(7) bond length is 1.96 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.30 Å. The B(1)-O(2) bond length is 1.43 Å. The B(1)-O(3) bond length is 1.45 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.56 Å. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one P(1) atom. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one B(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one V(1), and one B(1) atom. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one B(1) atom.

[CIF] data_Na2VBPO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.516 _cell_length_b 6.392 _cell_length_c 9.270 _cell_angle_alpha 89.987 _cell_angle_beta 86.449 _cell_angle_gamma 89.979 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2VBPO7 _chemical_formula_sum 'Na4 V2 B2 P2 O14' _cell_volume 326.227 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.274 0.250 0.917 1.0 B B1 1 0.726 0.750 0.082 1.0 Na Na2 1 0.763 0.004 0.789 1.0 Na Na3 1 0.763 0.496 0.789 1.0 Na Na4 1 0.237 0.504 0.211 1.0 Na Na5 1 0.237 0.996 0.211 1.0 O O6 1 0.694 0.750 0.944 1.0 O O7 1 0.306 0.250 0.056 1.0 O O8 1 0.050 0.250 0.846 1.0 O O9 1 0.950 0.750 0.154 1.0 O O10 1 0.459 0.250 0.800 1.0 O O11 1 0.541 0.750 0.200 1.0 O O12 1 0.875 0.250 0.579 1.0 O O13 1 0.126 0.750 0.421 1.0 O O14 1 0.549 0.750 0.521 1.0 O O15 1 0.451 0.251 0.479 1.0 O O16 1 0.200 0.945 0.652 1.0 O O17 1 0.200 0.555 0.652 1.0 O O18 1 0.800 0.445 0.348 1.0 O O19 1 0.799 0.055 0.348 1.0 P P20 1 0.271 0.750 0.557 1.0 P P21 1 0.729 0.250 0.443 1.0 V V22 1 0.222 0.250 0.662 1.0 V V23 1 0.778 0.750 0.338 1.0 [/CIF]

Li9Mn2Co5O16

P-1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(8), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third Li site, Li(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. Mn(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the third Co site, Co(3) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(1)Li4MnCo octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(7)Li4MnCo octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Co(1), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, and edges with four equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(5), two equivalent Li(1), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li4MnCo octahedra, a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, and edges with three equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Li(6), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with three equivalent O(1)Li4MnCo octahedra, and edges with four equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(3), one Li(6), two equivalent Li(4), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, corners with two equivalent O(7)Li4MnCo octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, and edges with three equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(8), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.13 Å. The Li(1)-O(5) bond length is 2.20 Å. The Li(1)-O(8) bond length is 2.07 Å. There is one shorter (2.11 Å) and one longer (2.22 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. The Li(2)-O(1) bond length is 2.19 Å. The Li(2)-O(2) bond length is 2.14 Å. The Li(2)-O(4) bond length is 2.14 Å. The Li(2)-O(5) bond length is 2.26 Å. The Li(2)-O(6) bond length is 2.15 Å. The Li(2)-O(8) bond length is 2.07 Å. In the third Li site, Li(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(3)-O(4) bond lengths are 2.07 Å. Both Li(3)-O(6) bond lengths are 2.17 Å. Both Li(3)-O(7) bond lengths are 2.25 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(4)-O(1) bond length is 2.20 Å. The Li(4)-O(4) bond length is 2.06 Å. The Li(4)-O(5) bond length is 2.16 Å. The Li(4)-O(6) bond length is 2.06 Å. There is one shorter (2.07 Å) and one longer (2.14 Å) Li(4)-O(7) bond length. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Li(5)-O(2) bond lengths are 2.08 Å. Both Li(5)-O(3) bond lengths are 2.17 Å. Both Li(5)-O(8) bond lengths are 2.19 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. Both Li(6)-O(1) bond lengths are 2.05 Å. Both Li(6)-O(6) bond lengths are 2.16 Å. Both Li(6)-O(7) bond lengths are 2.05 Å. Mn(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.96 Å. The Mn(1)-O(7) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.95 Å. Both Mn(1)-O(6) bond lengths are 1.94 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Both Co(1)-O(2) bond lengths are 2.05 Å. Both Co(1)-O(3) bond lengths are 1.98 Å. Both Co(1)-O(5) bond lengths are 2.04 Å. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Co(2)-O(1) bond length is 1.91 Å. The Co(2)-O(3) bond length is 2.00 Å. The Co(2)-O(4) bond length is 2.12 Å. The Co(2)-O(5) bond length is 1.95 Å. The Co(2)-O(7) bond length is 1.92 Å. The Co(2)-O(8) bond length is 2.13 Å. In the third Co site, Co(3) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Co(3)-O(3) bond length is 2.01 Å. The Co(3)-O(4) bond length is 2.05 Å. The Co(3)-O(5) bond length is 1.99 Å. The Co(3)-O(8) bond length is 2.05 Å. There is one shorter (2.02 Å) and one longer (2.04 Å) Co(3)-O(2) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(1)Li4MnCo octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(7)Li4MnCo octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4MnCo octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Co(1), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, and edges with four equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(5), two equivalent Li(1), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li4MnCo octahedra, a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, and edges with three equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(7)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Li(6), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with three equivalent O(1)Li4MnCo octahedra, and edges with four equivalent O(7)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(3), one Li(6), two equivalent Li(4), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, corners with two equivalent O(7)Li4MnCo octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, an edgeedge with one O(7)Li4MnCo octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, and edges with three equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.084 _cell_length_b 5.891 _cell_length_c 10.094 _cell_angle_alpha 88.845 _cell_angle_beta 99.767 _cell_angle_gamma 107.653 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 283.740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.990 0.621 0.371 1.0 Li Li1 1 0.497 0.254 0.754 1.0 Li Li2 1 0.010 0.379 0.629 1.0 Li Li3 1 0.500 0.000 0.000 1.0 Li Li4 1 0.008 0.125 0.879 1.0 Li Li5 1 0.503 0.746 0.246 1.0 Li Li6 1 0.992 0.875 0.121 1.0 Li Li7 1 0.500 0.500 0.500 1.0 Li Li8 1 0.500 0.500 0.000 1.0 Mn Mn9 1 1.000 0.375 0.124 1.0 Mn Mn10 1 0.000 0.625 0.876 1.0 Co Co11 1 0.500 0.000 0.500 1.0 Co Co12 1 0.498 0.251 0.247 1.0 Co Co13 1 0.003 0.874 0.627 1.0 Co Co14 1 0.997 0.126 0.373 1.0 Co Co15 1 0.501 0.749 0.753 1.0 O O16 1 0.747 0.529 0.185 1.0 O O17 1 0.246 0.178 0.559 1.0 O O18 1 0.738 0.291 0.429 1.0 O O19 1 0.236 0.925 0.816 1.0 O O20 1 0.745 0.033 0.685 1.0 O O21 1 0.215 0.672 0.057 1.0 O O22 1 0.753 0.793 0.922 1.0 O O23 1 0.230 0.436 0.302 1.0 O O24 1 0.262 0.709 0.571 1.0 O O25 1 0.785 0.328 0.943 1.0 O O26 1 0.253 0.471 0.815 1.0 O O27 1 0.764 0.075 0.184 1.0 O O28 1 0.247 0.207 0.078 1.0 O O29 1 0.754 0.822 0.441 1.0 O O30 1 0.255 0.967 0.315 1.0 O O31 1 0.770 0.564 0.698 1.0 [/CIF]

Zn3P2

Ia-3

cubic

Zn3P2 is Hazelwoodite-like structured and crystallizes in the cubic Ia-3 space group. Zn(1) is bonded to one P(1) and three equivalent P(2) atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted octahedral geometry to six equivalent Zn(1) atoms. In the second P site, P(2) is bonded in a 6-coordinate geometry to six equivalent Zn(1) atoms.

Zn3P2 is Hazelwoodite-like structured and crystallizes in the cubic Ia-3 space group. Zn(1) is bonded to one P(1) and three equivalent P(2) atoms to form a mixture of distorted edge and corner-sharing ZnP4 tetrahedra. The Zn(1)-P(1) bond length is 2.45 Å. There are a spread of Zn(1)-P(2) bond distances ranging from 2.35-2.67 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted octahedral geometry to six equivalent Zn(1) atoms. In the second P site, P(2) is bonded in a 6-coordinate geometry to six equivalent Zn(1) atoms.

[CIF] data_Zn3P2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.820 _cell_length_b 9.820 _cell_length_c 9.820 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3P2 _chemical_formula_sum 'Zn24 P16' _cell_volume 729.023 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.975 0.728 0.965 1.0 Zn Zn1 1 0.737 0.772 0.247 1.0 Zn Zn2 1 0.525 0.990 0.253 1.0 Zn Zn3 1 0.763 0.510 0.535 1.0 Zn Zn4 1 0.728 0.965 0.975 1.0 Zn Zn5 1 0.772 0.247 0.737 1.0 Zn Zn6 1 0.990 0.253 0.525 1.0 Zn Zn7 1 0.510 0.535 0.763 1.0 Zn Zn8 1 0.965 0.975 0.728 1.0 Zn Zn9 1 0.247 0.737 0.772 1.0 Zn Zn10 1 0.253 0.525 0.990 1.0 Zn Zn11 1 0.535 0.763 0.510 1.0 Zn Zn12 1 0.025 0.272 0.035 1.0 Zn Zn13 1 0.263 0.228 0.753 1.0 Zn Zn14 1 0.475 0.010 0.747 1.0 Zn Zn15 1 0.237 0.490 0.465 1.0 Zn Zn16 1 0.272 0.035 0.025 1.0 Zn Zn17 1 0.228 0.753 0.263 1.0 Zn Zn18 1 0.010 0.747 0.475 1.0 Zn Zn19 1 0.490 0.465 0.237 1.0 Zn Zn20 1 0.035 0.025 0.272 1.0 Zn Zn21 1 0.753 0.263 0.228 1.0 Zn Zn22 1 0.747 0.475 0.010 1.0 Zn Zn23 1 0.465 0.237 0.490 1.0 P P24 1 0.000 0.500 0.000 1.0 P P25 1 0.000 0.000 0.500 1.0 P P26 1 0.500 0.000 0.000 1.0 P P27 1 0.500 0.500 0.500 1.0 P P28 1 0.259 0.750 0.509 1.0 P P29 1 0.241 0.250 0.991 1.0 P P30 1 0.750 0.509 0.259 1.0 P P31 1 0.250 0.991 0.241 1.0 P P32 1 0.509 0.259 0.750 1.0 P P33 1 0.991 0.241 0.250 1.0 P P34 1 0.741 0.250 0.491 1.0 P P35 1 0.759 0.750 0.009 1.0 P P36 1 0.250 0.491 0.741 1.0 P P37 1 0.750 0.009 0.759 1.0 P P38 1 0.491 0.741 0.250 1.0 P P39 1 0.009 0.759 0.750 1.0 [/CIF]

Ca2GdSbO6

Fm-3m

cubic

Ca2GdSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Gd(1) is bonded to six equivalent O(1) atoms to form GdO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Gd(1), and one Sb(1) atom.

Ca2GdSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.94 Å. Gd(1) is bonded to six equivalent O(1) atoms to form GdO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Gd(1)-O(1) bond lengths are 2.20 Å. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-O(1) bond lengths are 1.96 Å. O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Gd(1), and one Sb(1) atom.

[CIF] data_Ca2GdSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.873 _cell_length_b 5.873 _cell_length_c 5.873 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2GdSbO6 _chemical_formula_sum 'Ca2 Gd1 Sb1 O6' _cell_volume 143.276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.250 0.250 0.250 1.0 Ca Ca1 1 0.750 0.750 0.750 1.0 Gd Gd2 1 0.000 0.000 0.000 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 O O4 1 0.735 0.265 0.265 1.0 O O5 1 0.265 0.735 0.735 1.0 O O6 1 0.735 0.265 0.735 1.0 O O7 1 0.265 0.735 0.265 1.0 O O8 1 0.735 0.735 0.265 1.0 O O9 1 0.265 0.265 0.735 1.0 [/CIF]

CaSnS3

P6_3/mmc

hexagonal

CaSnS3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. In the second Ca site, Ca(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. Sn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms.

CaSnS3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. All Ca(1)-S(1) bond lengths are 3.44 Å. In the second Ca site, Ca(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. All Ca(2)-S(2) bond lengths are 3.44 Å. Sn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. All Sn(1)-S(1) bond lengths are 2.49 Å. All Sn(1)-S(2) bond lengths are 2.55 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms.

[CIF] data_CaSnS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.874 _cell_length_b 6.874 _cell_length_c 12.253 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSnS3 _chemical_formula_sum 'Ca4 Sn4 S12' _cell_volume 501.377 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.500 1.0 Ca Ca1 1 0.000 0.000 0.000 1.0 Ca Ca2 1 0.333 0.667 0.250 1.0 Ca Ca3 1 0.667 0.333 0.750 1.0 Sn Sn4 1 0.333 0.667 0.877 1.0 Sn Sn5 1 0.667 0.333 0.123 1.0 Sn Sn6 1 0.667 0.333 0.377 1.0 Sn Sn7 1 0.333 0.667 0.623 1.0 S S8 1 0.500 0.500 0.500 1.0 S S9 1 0.500 0.000 0.500 1.0 S S10 1 0.000 0.500 0.500 1.0 S S11 1 0.500 0.500 0.000 1.0 S S12 1 0.500 0.000 0.000 1.0 S S13 1 0.000 0.500 0.000 1.0 S S14 1 0.837 0.163 0.250 1.0 S S15 1 0.837 0.674 0.250 1.0 S S16 1 0.326 0.163 0.250 1.0 S S17 1 0.163 0.837 0.750 1.0 S S18 1 0.163 0.326 0.750 1.0 S S19 1 0.674 0.837 0.750 1.0 [/CIF]

Li4MnOF5

Cm

monoclinic

Li4MnOF5 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(8), and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(9), and two equivalent F(3) atoms to form LiF5 trigonal bipyramids that share corners with three equivalent Li(2)F5 trigonal bipyramids, corners with three equivalent Li(6)F5 trigonal bipyramids, an edgeedge with one Li(8)F4 trigonal pyramid, edges with two equivalent Li(3)F4 trigonal pyramids, and edges with two equivalent Li(4)F4 trigonal pyramids. In the third Li site, Li(3) is bonded to one F(3), one F(6), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one Li(5)OF4 trigonal bipyramid, a cornercorner with one Li(4)F4 trigonal pyramid, corners with three equivalent Li(3)F4 trigonal pyramids, an edgeedge with one Li(6)F5 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one F(3), one F(7), and two equivalent F(4) atoms to form LiF4 trigonal pyramids that share a cornercorner with one Li(7)F4 tetrahedra, a cornercorner with one Li(3)F4 trigonal pyramid, corners with three equivalent Li(4)F4 trigonal pyramids, corners with three equivalent Li(8)F4 trigonal pyramids, an edgeedge with one Li(6)F5 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(2), one F(6), one F(8), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share a cornercorner with one Li(6)F5 trigonal bipyramid, corners with two equivalent Li(3)F4 trigonal pyramids, an edgeedge with one Mn(2)O3F2 trigonal bipyramid, and edges with two equivalent Mn(1)O3F2 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one F(6), one F(7), one F(9), and two equivalent F(3) atoms to form LiF5 trigonal bipyramids that share a cornercorner with one Li(7)F4 tetrahedra, a cornercorner with one Li(5)OF4 trigonal bipyramid, corners with six equivalent Li(2)F5 trigonal bipyramids, an edgeedge with one Li(8)F4 trigonal pyramid, edges with two equivalent Li(3)F4 trigonal pyramids, and edges with two equivalent Li(4)F4 trigonal pyramids. In the seventh Li site, Li(7) is bonded to one F(10), one F(7), and two equivalent F(5) atoms to form LiF4 tetrahedra that share a cornercorner with one Li(6)F5 trigonal bipyramid, a cornercorner with one Mn(2)O3F2 trigonal bipyramid, corners with two equivalent Mn(1)O3F2 trigonal bipyramids, a cornercorner with one Li(8)F4 trigonal pyramid, and corners with two equivalent Li(4)F4 trigonal pyramids. In the eighth Li site, Li(8) is bonded to one F(7), one F(9), and two equivalent F(4) atoms to form LiF4 trigonal pyramids that share a cornercorner with one Li(7)F4 tetrahedra, corners with six equivalent Li(4)F4 trigonal pyramids, an edgeedge with one Li(6)F5 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), one F(2), and one F(5) atom to form MnO3F2 trigonal bipyramids that share a cornercorner with one Li(7)F4 tetrahedra, corners with three equivalent Mn(1)O3F2 trigonal bipyramids, corners with three equivalent Mn(2)O3F2 trigonal bipyramids, and an edgeedge with one Li(5)OF4 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(10), and one F(8) atom to form MnO3F2 trigonal bipyramids that share a cornercorner with one Li(7)F4 tetrahedra, corners with six equivalent Mn(1)O3F2 trigonal bipyramids, and an edgeedge with one Li(5)OF4 trigonal bipyramid. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with three equivalent O(2)LiMn3 trigonal pyramids, an edgeedge with one F(8)Li3Mn tetrahedra, and edges with two equivalent F(2)Li3Mn tetrahedra. In the second O site, O(2) is bonded to one Li(5), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with six equivalent O(1)LiMn3 trigonal pyramids, an edgeedge with one F(8)Li3Mn tetrahedra, and edges with two equivalent F(2)Li3Mn tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. In the second F site, F(2) is bonded to one Li(5), two equivalent Li(1), and one Mn(1) atom to form FLi3Mn tetrahedra that share corners with three equivalent F(2)Li3Mn tetrahedra, corners with three equivalent F(8)Li3Mn tetrahedra, an edgeedge with one O(2)LiMn3 trigonal pyramid, and edges with two equivalent O(1)LiMn3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(3), one Li(4), one Li(6), and two equivalent Li(2) atoms to form FLi5 trigonal bipyramids that share corners with three equivalent F(3)Li5 trigonal bipyramids, corners with three equivalent F(9)Li4 trigonal pyramids, an edgeedge with one F(7)Li5 trigonal bipyramid, and edges with two equivalent F(4)Li4 trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(2), one Li(8), and two equivalent Li(4) atoms to form FLi4 trigonal pyramids that share corners with three equivalent F(7)Li5 trigonal bipyramids, corners with three equivalent F(4)Li4 trigonal pyramids, edges with two equivalent F(3)Li5 trigonal bipyramids, and an edgeedge with one F(9)Li4 trigonal pyramid. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(7) and one Mn(1) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(5), one Li(6), and two equivalent Li(3) atoms. In the seventh F site, F(7) is bonded to one Li(6), one Li(7), one Li(8), and two equivalent Li(4) atoms to form FLi5 trigonal bipyramids that share corners with six equivalent F(4)Li4 trigonal pyramids, edges with two equivalent F(3)Li5 trigonal bipyramids, and an edgeedge with one F(9)Li4 trigonal pyramid. In the eighth F site, F(8) is bonded to one Li(5), two equivalent Li(1), and one Mn(2) atom to form FLi3Mn tetrahedra that share corners with six equivalent F(2)Li3Mn tetrahedra, an edgeedge with one O(2)LiMn3 trigonal pyramid, and edges with two equivalent O(1)LiMn3 trigonal pyramids. In the ninth F site, F(9) is bonded to one Li(6), one Li(8), and two equivalent Li(2) atoms to form FLi4 trigonal pyramids that share corners with six equivalent F(3)Li5 trigonal bipyramids, an edgeedge with one F(7)Li5 trigonal bipyramid, and edges with two equivalent F(4)Li4 trigonal pyramids. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(7) and one Mn(2) atom.

Li4MnOF5 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(8), and two equivalent F(2) atoms. The Li(1)-O(1) bond length is 2.35 Å. The Li(1)-F(1) bond length is 1.83 Å. The Li(1)-F(8) bond length is 1.98 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Li(1)-F(2) bond length. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(9), and two equivalent F(3) atoms to form LiF5 trigonal bipyramids that share corners with three equivalent Li(2)F5 trigonal bipyramids, corners with three equivalent Li(6)F5 trigonal bipyramids, an edgeedge with one Li(8)F4 trigonal pyramid, edges with two equivalent Li(3)F4 trigonal pyramids, and edges with two equivalent Li(4)F4 trigonal pyramids. The Li(2)-F(1) bond length is 2.15 Å. The Li(2)-F(4) bond length is 2.04 Å. The Li(2)-F(9) bond length is 1.92 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Li(2)-F(3) bond length. In the third Li site, Li(3) is bonded to one F(3), one F(6), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one Li(5)OF4 trigonal bipyramid, a cornercorner with one Li(4)F4 trigonal pyramid, corners with three equivalent Li(3)F4 trigonal pyramids, an edgeedge with one Li(6)F5 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. The Li(3)-F(3) bond length is 1.87 Å. The Li(3)-F(6) bond length is 1.87 Å. Both Li(3)-F(1) bond lengths are 1.87 Å. In the fourth Li site, Li(4) is bonded to one F(3), one F(7), and two equivalent F(4) atoms to form LiF4 trigonal pyramids that share a cornercorner with one Li(7)F4 tetrahedra, a cornercorner with one Li(3)F4 trigonal pyramid, corners with three equivalent Li(4)F4 trigonal pyramids, corners with three equivalent Li(8)F4 trigonal pyramids, an edgeedge with one Li(6)F5 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. The Li(4)-F(3) bond length is 1.99 Å. The Li(4)-F(7) bond length is 2.07 Å. Both Li(4)-F(4) bond lengths are 1.92 Å. In the fifth Li site, Li(5) is bonded to one O(2), one F(6), one F(8), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share a cornercorner with one Li(6)F5 trigonal bipyramid, corners with two equivalent Li(3)F4 trigonal pyramids, an edgeedge with one Mn(2)O3F2 trigonal bipyramid, and edges with two equivalent Mn(1)O3F2 trigonal bipyramids. The Li(5)-O(2) bond length is 2.20 Å. The Li(5)-F(6) bond length is 1.83 Å. The Li(5)-F(8) bond length is 2.03 Å. Both Li(5)-F(2) bond lengths are 2.09 Å. In the sixth Li site, Li(6) is bonded to one F(6), one F(7), one F(9), and two equivalent F(3) atoms to form LiF5 trigonal bipyramids that share a cornercorner with one Li(7)F4 tetrahedra, a cornercorner with one Li(5)OF4 trigonal bipyramid, corners with six equivalent Li(2)F5 trigonal bipyramids, an edgeedge with one Li(8)F4 trigonal pyramid, edges with two equivalent Li(3)F4 trigonal pyramids, and edges with two equivalent Li(4)F4 trigonal pyramids. The Li(6)-F(6) bond length is 2.17 Å. The Li(6)-F(7) bond length is 2.24 Å. The Li(6)-F(9) bond length is 1.88 Å. Both Li(6)-F(3) bond lengths are 1.97 Å. In the seventh Li site, Li(7) is bonded to one F(10), one F(7), and two equivalent F(5) atoms to form LiF4 tetrahedra that share a cornercorner with one Li(6)F5 trigonal bipyramid, a cornercorner with one Mn(2)O3F2 trigonal bipyramid, corners with two equivalent Mn(1)O3F2 trigonal bipyramids, a cornercorner with one Li(8)F4 trigonal pyramid, and corners with two equivalent Li(4)F4 trigonal pyramids. The Li(7)-F(10) bond length is 1.90 Å. The Li(7)-F(7) bond length is 1.84 Å. Both Li(7)-F(5) bond lengths are 1.90 Å. In the eighth Li site, Li(8) is bonded to one F(7), one F(9), and two equivalent F(4) atoms to form LiF4 trigonal pyramids that share a cornercorner with one Li(7)F4 tetrahedra, corners with six equivalent Li(4)F4 trigonal pyramids, an edgeedge with one Li(6)F5 trigonal bipyramid, and edges with two equivalent Li(2)F5 trigonal bipyramids. The Li(8)-F(7) bond length is 2.08 Å. The Li(8)-F(9) bond length is 1.96 Å. Both Li(8)-F(4) bond lengths are 1.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), one F(2), and one F(5) atom to form MnO3F2 trigonal bipyramids that share a cornercorner with one Li(7)F4 tetrahedra, corners with three equivalent Mn(1)O3F2 trigonal bipyramids, corners with three equivalent Mn(2)O3F2 trigonal bipyramids, and an edgeedge with one Li(5)OF4 trigonal bipyramid. The Mn(1)-O(2) bond length is 1.97 Å. There is one shorter (1.96 Å) and one longer (2.00 Å) Mn(1)-O(1) bond length. The Mn(1)-F(2) bond length is 1.98 Å. The Mn(1)-F(5) bond length is 1.85 Å. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(10), and one F(8) atom to form MnO3F2 trigonal bipyramids that share a cornercorner with one Li(7)F4 tetrahedra, corners with six equivalent Mn(1)O3F2 trigonal bipyramids, and an edgeedge with one Li(5)OF4 trigonal bipyramid. The Mn(2)-O(2) bond length is 2.03 Å. Both Mn(2)-O(1) bond lengths are 1.95 Å. The Mn(2)-F(10) bond length is 1.86 Å. The Mn(2)-F(8) bond length is 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with three equivalent O(2)LiMn3 trigonal pyramids, an edgeedge with one F(8)Li3Mn tetrahedra, and edges with two equivalent F(2)Li3Mn tetrahedra. In the second O site, O(2) is bonded to one Li(5), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with six equivalent O(1)LiMn3 trigonal pyramids, an edgeedge with one F(8)Li3Mn tetrahedra, and edges with two equivalent F(2)Li3Mn tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. In the second F site, F(2) is bonded to one Li(5), two equivalent Li(1), and one Mn(1) atom to form FLi3Mn tetrahedra that share corners with three equivalent F(2)Li3Mn tetrahedra, corners with three equivalent F(8)Li3Mn tetrahedra, an edgeedge with one O(2)LiMn3 trigonal pyramid, and edges with two equivalent O(1)LiMn3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(3), one Li(4), one Li(6), and two equivalent Li(2) atoms to form FLi5 trigonal bipyramids that share corners with three equivalent F(3)Li5 trigonal bipyramids, corners with three equivalent F(9)Li4 trigonal pyramids, an edgeedge with one F(7)Li5 trigonal bipyramid, and edges with two equivalent F(4)Li4 trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(2), one Li(8), and two equivalent Li(4) atoms to form FLi4 trigonal pyramids that share corners with three equivalent F(7)Li5 trigonal bipyramids, corners with three equivalent F(4)Li4 trigonal pyramids, edges with two equivalent F(3)Li5 trigonal bipyramids, and an edgeedge with one F(9)Li4 trigonal pyramid. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(7) and one Mn(1) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(5), one Li(6), and two equivalent Li(3) atoms. In the seventh F site, F(7) is bonded to one Li(6), one Li(7), one Li(8), and two equivalent Li(4) atoms to form FLi5 trigonal bipyramids that share corners with six equivalent F(4)Li4 trigonal pyramids, edges with two equivalent F(3)Li5 trigonal bipyramids, and an edgeedge with one F(9)Li4 trigonal pyramid. In the eighth F site, F(8) is bonded to one Li(5), two equivalent Li(1), and one Mn(2) atom to form FLi3Mn tetrahedra that share corners with six equivalent F(2)Li3Mn tetrahedra, an edgeedge with one O(2)LiMn3 trigonal pyramid, and edges with two equivalent O(1)LiMn3 trigonal pyramids. In the ninth F site, F(9) is bonded to one Li(6), one Li(8), and two equivalent Li(2) atoms to form FLi4 trigonal pyramids that share corners with six equivalent F(3)Li5 trigonal bipyramids, an edgeedge with one F(7)Li5 trigonal bipyramid, and edges with two equivalent F(4)Li4 trigonal pyramids. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(7) and one Mn(2) atom.

[CIF] data_Li4MnOF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.924 _cell_length_b 5.924 _cell_length_c 12.900 _cell_angle_alpha 89.942 _cell_angle_beta 89.942 _cell_angle_gamma 120.422 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnOF5 _chemical_formula_sum 'Li12 Mn3 O3 F15' _cell_volume 390.389 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.332 0.660 0.788 1.0 Li Li1 1 0.333 0.655 0.485 1.0 Li Li2 1 0.000 0.668 0.625 1.0 Li Li3 1 0.002 0.653 0.327 1.0 Li Li4 1 0.668 0.000 0.625 1.0 Li Li5 1 0.005 0.005 0.792 1.0 Li Li6 1 0.653 0.002 0.327 1.0 Li Li7 1 0.011 0.011 0.486 1.0 Li Li8 1 1.000 1.000 0.171 1.0 Li Li9 1 0.660 0.332 0.788 1.0 Li Li10 1 0.655 0.333 0.485 1.0 Li Li11 1 0.351 0.351 0.326 1.0 Mn Mn12 1 0.668 0.002 0.981 1.0 Mn Mn13 1 0.337 0.337 0.981 1.0 Mn Mn14 1 0.002 0.668 0.981 1.0 O O15 1 0.328 0.661 0.971 1.0 O O16 1 0.661 0.328 0.971 1.0 O O17 1 0.995 0.995 0.962 1.0 F F18 1 0.333 0.714 0.649 1.0 F F19 1 1.000 0.658 0.827 1.0 F F20 1 0.001 0.673 0.481 1.0 F F21 1 0.334 0.669 0.327 1.0 F F22 1 0.001 0.696 0.124 1.0 F F23 1 0.658 1.000 0.827 1.0 F F24 1 0.673 0.001 0.481 1.0 F F25 1 0.696 0.001 0.124 1.0 F F26 1 0.951 0.951 0.652 1.0 F F27 1 0.999 0.999 0.313 1.0 F F28 1 0.714 0.333 0.649 1.0 F F29 1 0.341 0.341 0.827 1.0 F F30 1 0.330 0.330 0.478 1.0 F F31 1 0.669 0.334 0.327 1.0 F F32 1 0.306 0.306 0.124 1.0 [/CIF]

YCr3O9

P1

triclinic

YCr3O9 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(18), one O(19), one O(28), one O(36), one O(4), and one O(9) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(13), one O(16), one O(22), one O(25), one O(31), and one O(7) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(2), one O(20), one O(23), one O(29), one O(35), and one O(5) atom. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one O(17), one O(21), one O(24), one O(27), one O(3), one O(32), one O(6), and one O(8) atom. There are twelve inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(16), one O(34), and one O(4) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-48°. In the second Cr site, Cr(2) is bonded to one O(17), one O(2), one O(26), and one O(5) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the third Cr site, Cr(3) is bonded to one O(15), one O(18), one O(27), one O(3), one O(36), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O6 octahedra, corners with two equivalent Cr(4)O4 tetrahedra, and corners with two equivalent Cr(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(15), one O(18), and one O(28) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(16), one O(2), one O(29), one O(31), and one O(5) atom to form CrO6 octahedra that share corners with two equivalent Cr(8)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the sixth Cr site, Cr(6) is bonded to one O(14), one O(3), one O(30), and one O(6) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the seventh Cr site, Cr(7) is bonded to one O(12), one O(22), one O(33), and one O(9) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the eighth Cr site, Cr(8) is bonded to one O(10), one O(20), one O(23), one O(29), one O(31), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent Cr(5)O6 octahedra, corners with two equivalent Cr(10)O4 tetrahedra, and corners with two equivalent Cr(11)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the ninth Cr site, Cr(9) is bonded to one O(11), one O(21), one O(24), and one O(32) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-25°. In the tenth Cr site, Cr(10) is bonded to one O(10), one O(19), one O(25), and one O(7) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the eleventh Cr site, Cr(11) is bonded to one O(20), one O(23), one O(35), and one O(8) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-27°. In the twelfth Cr site, Cr(12) is bonded to one O(12), one O(21), one O(24), one O(27), one O(36), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(7)O4 tetrahedra, and corners with two equivalent Cr(9)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Y(2) and one Cr(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Y(4) and one Cr(11) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Y(3) and one Cr(9) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Y(3) and one Cr(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Y(4) and one Cr(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Y(1) and one Cr(10) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Y(2) and one Cr(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Y(2) and one Cr(10) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Cr(2) atom. In the twenty-seventh O site, O(27) is bonded in a T-shaped geometry to one Y(4), one Cr(12), and one Cr(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted water-like geometry to one Y(1) and one Cr(4) atom. In the twenty-ninth O site, O(29) is bonded in a T-shaped geometry to one Y(3), one Cr(5), and one Cr(8) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one Cr(6) atom. In the thirty-first O site, O(31) is bonded in a T-shaped geometry to one Y(2), one Cr(5), and one Cr(8) atom. In the thirty-second O site, O(32) is bonded in a distorted water-like geometry to one Y(4) and one Cr(9) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one Cr(7) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one Cr(1) atom. In the thirty-fifth O site, O(35) is bonded in a distorted water-like geometry to one Y(3) and one Cr(11) atom. In the thirty-sixth O site, O(36) is bonded in a T-shaped geometry to one Y(1), one Cr(12), and one Cr(3) atom.

YCr3O9 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(18), one O(19), one O(28), one O(36), one O(4), and one O(9) atom. The Y(1)-O(12) bond length is 2.38 Å. The Y(1)-O(15) bond length is 2.45 Å. The Y(1)-O(18) bond length is 2.57 Å. The Y(1)-O(19) bond length is 2.31 Å. The Y(1)-O(28) bond length is 2.35 Å. The Y(1)-O(36) bond length is 2.20 Å. The Y(1)-O(4) bond length is 2.40 Å. The Y(1)-O(9) bond length is 2.44 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(13), one O(16), one O(22), one O(25), one O(31), and one O(7) atom. The Y(2)-O(1) bond length is 2.31 Å. The Y(2)-O(10) bond length is 2.69 Å. The Y(2)-O(13) bond length is 2.43 Å. The Y(2)-O(16) bond length is 2.37 Å. The Y(2)-O(22) bond length is 2.38 Å. The Y(2)-O(25) bond length is 2.35 Å. The Y(2)-O(31) bond length is 2.19 Å. The Y(2)-O(7) bond length is 2.44 Å. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(2), one O(20), one O(23), one O(29), one O(35), and one O(5) atom. The Y(3)-O(11) bond length is 2.34 Å. The Y(3)-O(14) bond length is 2.35 Å. The Y(3)-O(2) bond length is 2.42 Å. The Y(3)-O(20) bond length is 2.44 Å. The Y(3)-O(23) bond length is 2.67 Å. The Y(3)-O(29) bond length is 2.20 Å. The Y(3)-O(35) bond length is 2.36 Å. The Y(3)-O(5) bond length is 2.37 Å. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one O(17), one O(21), one O(24), one O(27), one O(3), one O(32), one O(6), and one O(8) atom. The Y(4)-O(17) bond length is 2.36 Å. The Y(4)-O(21) bond length is 2.59 Å. The Y(4)-O(24) bond length is 2.46 Å. The Y(4)-O(27) bond length is 2.21 Å. The Y(4)-O(3) bond length is 2.37 Å. The Y(4)-O(32) bond length is 2.36 Å. The Y(4)-O(6) bond length is 2.42 Å. The Y(4)-O(8) bond length is 2.35 Å. There are twelve inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(16), one O(34), and one O(4) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-48°. The Cr(1)-O(13) bond length is 1.72 Å. The Cr(1)-O(16) bond length is 1.74 Å. The Cr(1)-O(34) bond length is 1.60 Å. The Cr(1)-O(4) bond length is 1.65 Å. In the second Cr site, Cr(2) is bonded to one O(17), one O(2), one O(26), and one O(5) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. The Cr(2)-O(17) bond length is 1.65 Å. The Cr(2)-O(2) bond length is 1.72 Å. The Cr(2)-O(26) bond length is 1.60 Å. The Cr(2)-O(5) bond length is 1.73 Å. In the third Cr site, Cr(3) is bonded to one O(15), one O(18), one O(27), one O(3), one O(36), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O6 octahedra, corners with two equivalent Cr(4)O4 tetrahedra, and corners with two equivalent Cr(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. The Cr(3)-O(15) bond length is 2.07 Å. The Cr(3)-O(18) bond length is 2.03 Å. The Cr(3)-O(27) bond length is 2.05 Å. The Cr(3)-O(3) bond length is 2.05 Å. The Cr(3)-O(36) bond length is 2.03 Å. The Cr(3)-O(6) bond length is 2.01 Å. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(15), one O(18), and one O(28) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-28°. The Cr(4)-O(1) bond length is 1.64 Å. The Cr(4)-O(15) bond length is 1.71 Å. The Cr(4)-O(18) bond length is 1.69 Å. The Cr(4)-O(28) bond length is 1.66 Å. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(16), one O(2), one O(29), one O(31), and one O(5) atom to form CrO6 octahedra that share corners with two equivalent Cr(8)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. The Cr(5)-O(13) bond length is 2.02 Å. The Cr(5)-O(16) bond length is 2.07 Å. The Cr(5)-O(2) bond length is 2.03 Å. The Cr(5)-O(29) bond length is 2.05 Å. The Cr(5)-O(31) bond length is 2.07 Å. The Cr(5)-O(5) bond length is 2.05 Å. In the sixth Cr site, Cr(6) is bonded to one O(14), one O(3), one O(30), and one O(6) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-46°. The Cr(6)-O(14) bond length is 1.64 Å. The Cr(6)-O(3) bond length is 1.73 Å. The Cr(6)-O(30) bond length is 1.60 Å. The Cr(6)-O(6) bond length is 1.72 Å. In the seventh Cr site, Cr(7) is bonded to one O(12), one O(22), one O(33), and one O(9) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. The Cr(7)-O(12) bond length is 1.73 Å. The Cr(7)-O(22) bond length is 1.65 Å. The Cr(7)-O(33) bond length is 1.60 Å. The Cr(7)-O(9) bond length is 1.72 Å. In the eighth Cr site, Cr(8) is bonded to one O(10), one O(20), one O(23), one O(29), one O(31), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent Cr(5)O6 octahedra, corners with two equivalent Cr(10)O4 tetrahedra, and corners with two equivalent Cr(11)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. The Cr(8)-O(10) bond length is 2.01 Å. The Cr(8)-O(20) bond length is 2.10 Å. The Cr(8)-O(23) bond length is 2.01 Å. The Cr(8)-O(29) bond length is 2.03 Å. The Cr(8)-O(31) bond length is 2.03 Å. The Cr(8)-O(7) bond length is 2.07 Å. In the ninth Cr site, Cr(9) is bonded to one O(11), one O(21), one O(24), and one O(32) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-25°. The Cr(9)-O(11) bond length is 1.65 Å. The Cr(9)-O(21) bond length is 1.69 Å. The Cr(9)-O(24) bond length is 1.71 Å. The Cr(9)-O(32) bond length is 1.66 Å. In the tenth Cr site, Cr(10) is bonded to one O(10), one O(19), one O(25), and one O(7) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-30°. The Cr(10)-O(10) bond length is 1.69 Å. The Cr(10)-O(19) bond length is 1.65 Å. The Cr(10)-O(25) bond length is 1.66 Å. The Cr(10)-O(7) bond length is 1.71 Å. In the eleventh Cr site, Cr(11) is bonded to one O(20), one O(23), one O(35), and one O(8) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-27°. The Cr(11)-O(20) bond length is 1.71 Å. The Cr(11)-O(23) bond length is 1.69 Å. The Cr(11)-O(35) bond length is 1.66 Å. The Cr(11)-O(8) bond length is 1.65 Å. In the twelfth Cr site, Cr(12) is bonded to one O(12), one O(21), one O(24), one O(27), one O(36), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(7)O4 tetrahedra, and corners with two equivalent Cr(9)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. The Cr(12)-O(12) bond length is 2.06 Å. The Cr(12)-O(21) bond length is 2.03 Å. The Cr(12)-O(24) bond length is 2.09 Å. The Cr(12)-O(27) bond length is 2.03 Å. The Cr(12)-O(36) bond length is 2.06 Å. The Cr(12)-O(9) bond length is 2.01 Å. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Y(2) and one Cr(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Y(4) and one Cr(11) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Y(3) and one Cr(9) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Y(3) and one Cr(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Y(4) and one Cr(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Y(1) and one Cr(10) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Y(2) and one Cr(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Y(2) and one Cr(10) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Cr(2) atom. In the twenty-seventh O site, O(27) is bonded in a T-shaped geometry to one Y(4), one Cr(12), and one Cr(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted water-like geometry to one Y(1) and one Cr(4) atom. In the twenty-ninth O site, O(29) is bonded in a T-shaped geometry to one Y(3), one Cr(5), and one Cr(8) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one Cr(6) atom. In the thirty-first O site, O(31) is bonded in a T-shaped geometry to one Y(2), one Cr(5), and one Cr(8) atom. In the thirty-second O site, O(32) is bonded in a distorted water-like geometry to one Y(4) and one Cr(9) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one Cr(7) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one Cr(1) atom. In the thirty-fifth O site, O(35) is bonded in a distorted water-like geometry to one Y(3) and one Cr(11) atom. In the thirty-sixth O site, O(36) is bonded in a T-shaped geometry to one Y(1), one Cr(12), and one Cr(3) atom.

[CIF] data_YCr3O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.574 _cell_length_b 8.050 _cell_length_c 16.057 _cell_angle_alpha 90.174 _cell_angle_beta 90.073 _cell_angle_gamma 90.254 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCr3O9 _chemical_formula_sum 'Y4 Cr12 O36' _cell_volume 720.521 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.021 0.756 0.983 1.0 Y Y1 1 0.519 0.252 0.183 1.0 Y Y2 1 0.482 0.736 0.484 1.0 Y Y3 1 0.979 0.259 0.683 1.0 Cr Cr4 1 0.007 0.561 0.203 1.0 Cr Cr5 1 0.988 0.431 0.461 1.0 Cr Cr6 1 0.992 0.498 0.834 1.0 Cr Cr7 1 0.481 0.530 0.982 1.0 Cr Cr8 1 0.498 0.496 0.332 1.0 Cr Cr9 1 0.486 0.567 0.707 1.0 Cr Cr10 1 0.514 0.067 0.961 1.0 Cr Cr11 1 0.503 0.995 0.334 1.0 Cr Cr12 1 0.518 0.030 0.684 1.0 Cr Cr13 1 0.987 0.023 0.188 1.0 Cr Cr14 1 0.019 0.969 0.482 1.0 Cr Cr15 1 0.007 0.998 0.832 1.0 O O16 1 0.513 0.422 0.068 1.0 O O17 1 0.269 0.495 0.430 1.0 O O18 1 0.247 0.453 0.746 1.0 O O19 1 0.007 0.572 0.100 1.0 O O20 1 0.752 0.546 0.422 1.0 O O21 1 0.765 0.497 0.737 1.0 O O22 1 0.252 0.041 0.242 1.0 O O23 1 0.001 0.079 0.568 1.0 O O24 1 0.238 0.995 0.929 1.0 O O25 1 0.729 0.972 0.237 1.0 O O26 1 0.498 0.917 0.598 1.0 O O27 1 0.756 0.955 0.924 1.0 O O28 1 0.727 0.497 0.235 1.0 O O29 1 0.474 0.572 0.605 1.0 O O30 1 0.739 0.550 0.926 1.0 O O31 1 0.245 0.445 0.241 1.0 O O32 1 0.976 0.427 0.563 1.0 O O33 1 0.218 0.485 0.934 1.0 O O34 1 0.016 0.923 0.099 1.0 O O35 1 0.754 0.947 0.428 1.0 O O36 1 0.776 0.989 0.734 1.0 O O37 1 0.515 0.078 0.064 1.0 O O38 1 0.275 0.015 0.431 1.0 O O39 1 0.256 0.050 0.738 1.0 O O40 1 0.931 0.217 0.160 1.0 O O41 1 0.947 0.248 0.424 1.0 O O42 1 0.951 0.246 0.820 1.0 O O43 1 0.430 0.723 0.014 1.0 O O44 1 0.447 0.747 0.347 1.0 O O45 1 0.454 0.750 0.744 1.0 O O46 1 0.552 0.243 0.319 1.0 O O47 1 0.569 0.222 0.650 1.0 O O48 1 0.546 0.249 0.923 1.0 O O49 1 0.053 0.742 0.240 1.0 O O50 1 0.073 0.777 0.513 1.0 O O51 1 0.047 0.746 0.846 1.0 [/CIF]

Dy2Fe17C

C2/m

monoclinic

Dy2Fe17C crystallizes in the monoclinic C2/m space group. Dy(1) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(6), two equivalent Fe(7), four equivalent Fe(5), six equivalent Fe(3), and one C(1) atom. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Dy(1), one Fe(1), one Fe(2), one Fe(6), two equivalent Fe(3), two equivalent Fe(4), two equivalent Fe(7), and four equivalent Fe(5) atoms. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(1), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), and one C(1) atom. In the third Fe site, Fe(3) is bonded to three equivalent Dy(1), one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(6), one Fe(7), and three equivalent Fe(5) atoms to form FeDy3Fe9 cuboctahedra that share a cornercorner with one Fe(6)Dy2Fe10 cuboctahedra, corners with four equivalent Fe(7)Dy2Fe10 cuboctahedra, corners with seven equivalent Fe(3)Dy3Fe9 cuboctahedra, corners with two equivalent C(1)Dy2Fe4 octahedra, an edgeedge with one Fe(6)Dy2Fe10 cuboctahedra, edges with two equivalent Fe(7)Dy2Fe10 cuboctahedra, edges with three equivalent Fe(3)Dy3Fe9 cuboctahedra, a faceface with one Fe(6)Dy2Fe10 cuboctahedra, faces with two equivalent Fe(7)Dy2Fe10 cuboctahedra, faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra, and a faceface with one C(1)Dy2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), and one C(1) atom. In the fifth Fe site, Fe(5) is bonded in a 12-coordinate geometry to two equivalent Dy(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), one Fe(7), two equivalent Fe(1), and three equivalent Fe(3) atoms. In the sixth Fe site, Fe(6) is bonded to two equivalent Dy(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(5) atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent Fe(7)Dy2Fe10 cuboctahedra, corners with four equivalent Fe(3)Dy3Fe9 cuboctahedra, corners with two equivalent C(1)Dy2Fe4 octahedra, edges with four equivalent Fe(3)Dy3Fe9 cuboctahedra, faces with four equivalent Fe(7)Dy2Fe10 cuboctahedra, and faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventh Fe site, Fe(7) is bonded to two equivalent Dy(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(5) atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with two equivalent Fe(6)Dy2Fe10 cuboctahedra, corners with two equivalent Fe(7)Dy2Fe10 cuboctahedra, corners with eight equivalent Fe(3)Dy3Fe9 cuboctahedra, edges with four equivalent Fe(3)Dy3Fe9 cuboctahedra, faces with two equivalent Fe(6)Dy2Fe10 cuboctahedra, faces with two equivalent Fe(7)Dy2Fe10 cuboctahedra, faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra, and faces with two equivalent C(1)Dy2Fe4 octahedra. C(1) is bonded to two equivalent Dy(1), two equivalent Fe(2), and two equivalent Fe(4) atoms to form CDy2Fe4 octahedra that share corners with two equivalent Fe(6)Dy2Fe10 cuboctahedra, corners with eight equivalent Fe(3)Dy3Fe9 cuboctahedra, faces with four equivalent Fe(7)Dy2Fe10 cuboctahedra, and faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra.

Dy2Fe17C crystallizes in the monoclinic C2/m space group. Dy(1) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(6), two equivalent Fe(7), four equivalent Fe(5), six equivalent Fe(3), and one C(1) atom. The Dy(1)-Fe(1) bond length is 3.03 Å. The Dy(1)-Fe(6) bond length is 3.26 Å. Both Dy(1)-Fe(7) bond lengths are 3.31 Å. There are two shorter (3.02 Å) and two longer (3.07 Å) Dy(1)-Fe(5) bond lengths. There are a spread of Dy(1)-Fe(3) bond distances ranging from 3.06-3.28 Å. The Dy(1)-C(1) bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Dy(1), one Fe(1), one Fe(2), one Fe(6), two equivalent Fe(3), two equivalent Fe(4), two equivalent Fe(7), and four equivalent Fe(5) atoms. The Fe(1)-Fe(1) bond length is 2.40 Å. The Fe(1)-Fe(2) bond length is 2.64 Å. The Fe(1)-Fe(6) bond length is 2.61 Å. Both Fe(1)-Fe(3) bond lengths are 2.65 Å. Both Fe(1)-Fe(4) bond lengths are 2.73 Å. Both Fe(1)-Fe(7) bond lengths are 2.62 Å. All Fe(1)-Fe(5) bond lengths are 2.75 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(1), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), and one C(1) atom. Both Fe(2)-Fe(3) bond lengths are 2.52 Å. Both Fe(2)-Fe(5) bond lengths are 2.55 Å. Both Fe(2)-Fe(7) bond lengths are 2.47 Å. The Fe(2)-C(1) bond length is 1.91 Å. In the third Fe site, Fe(3) is bonded to three equivalent Dy(1), one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(6), one Fe(7), and three equivalent Fe(5) atoms to form FeDy3Fe9 cuboctahedra that share a cornercorner with one Fe(6)Dy2Fe10 cuboctahedra, corners with four equivalent Fe(7)Dy2Fe10 cuboctahedra, corners with seven equivalent Fe(3)Dy3Fe9 cuboctahedra, corners with two equivalent C(1)Dy2Fe4 octahedra, an edgeedge with one Fe(6)Dy2Fe10 cuboctahedra, edges with two equivalent Fe(7)Dy2Fe10 cuboctahedra, edges with three equivalent Fe(3)Dy3Fe9 cuboctahedra, a faceface with one Fe(6)Dy2Fe10 cuboctahedra, faces with two equivalent Fe(7)Dy2Fe10 cuboctahedra, faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra, and a faceface with one C(1)Dy2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. The Fe(3)-Fe(3) bond length is 2.50 Å. The Fe(3)-Fe(4) bond length is 2.54 Å. The Fe(3)-Fe(6) bond length is 2.46 Å. The Fe(3)-Fe(7) bond length is 2.46 Å. There are a spread of Fe(3)-Fe(5) bond distances ranging from 2.55-2.63 Å. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), and one C(1) atom. Both Fe(4)-Fe(5) bond lengths are 2.46 Å. Both Fe(4)-Fe(7) bond lengths are 2.42 Å. The Fe(4)-C(1) bond length is 1.84 Å. In the fifth Fe site, Fe(5) is bonded in a 12-coordinate geometry to two equivalent Dy(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), one Fe(7), two equivalent Fe(1), and three equivalent Fe(3) atoms. The Fe(5)-Fe(5) bond length is 2.49 Å. The Fe(5)-Fe(6) bond length is 2.42 Å. The Fe(5)-Fe(7) bond length is 2.43 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent Dy(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(5) atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent Fe(7)Dy2Fe10 cuboctahedra, corners with four equivalent Fe(3)Dy3Fe9 cuboctahedra, corners with two equivalent C(1)Dy2Fe4 octahedra, edges with four equivalent Fe(3)Dy3Fe9 cuboctahedra, faces with four equivalent Fe(7)Dy2Fe10 cuboctahedra, and faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventh Fe site, Fe(7) is bonded to two equivalent Dy(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(5) atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with two equivalent Fe(6)Dy2Fe10 cuboctahedra, corners with two equivalent Fe(7)Dy2Fe10 cuboctahedra, corners with eight equivalent Fe(3)Dy3Fe9 cuboctahedra, edges with four equivalent Fe(3)Dy3Fe9 cuboctahedra, faces with two equivalent Fe(6)Dy2Fe10 cuboctahedra, faces with two equivalent Fe(7)Dy2Fe10 cuboctahedra, faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra, and faces with two equivalent C(1)Dy2Fe4 octahedra. C(1) is bonded to two equivalent Dy(1), two equivalent Fe(2), and two equivalent Fe(4) atoms to form CDy2Fe4 octahedra that share corners with two equivalent Fe(6)Dy2Fe10 cuboctahedra, corners with eight equivalent Fe(3)Dy3Fe9 cuboctahedra, faces with four equivalent Fe(7)Dy2Fe10 cuboctahedra, and faces with four equivalent Fe(3)Dy3Fe9 cuboctahedra.

[CIF] data_Dy2Fe17C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.440 _cell_length_b 6.440 _cell_length_c 6.412 _cell_angle_alpha 83.340 _cell_angle_beta 83.340 _cell_angle_gamma 83.629 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Fe17C _chemical_formula_sum 'Dy2 Fe17 C1' _cell_volume 261.032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.660 0.660 0.652 1.0 Dy Dy1 1 0.340 0.340 0.348 1.0 Fe Fe2 1 0.903 0.903 0.903 1.0 Fe Fe3 1 0.097 0.097 0.097 1.0 Fe Fe4 1 0.343 0.343 0.849 1.0 Fe Fe5 1 0.343 0.849 0.344 1.0 Fe Fe6 1 0.849 0.343 0.344 1.0 Fe Fe7 1 0.657 0.657 0.151 1.0 Fe Fe8 1 0.657 0.151 0.656 1.0 Fe Fe9 1 0.151 0.657 0.656 1.0 Fe Fe10 1 0.285 0.715 0.000 1.0 Fe Fe11 1 0.710 0.000 0.290 1.0 Fe Fe12 1 1.000 0.290 0.710 1.0 Fe Fe13 1 0.290 1.000 0.710 1.0 Fe Fe14 1 0.000 0.710 0.290 1.0 Fe Fe15 1 0.715 0.285 0.000 1.0 Fe Fe16 1 0.000 0.000 0.500 1.0 Fe Fe17 1 0.000 0.500 0.000 1.0 Fe Fe18 1 0.500 0.000 0.000 1.0 C C19 1 0.500 0.500 0.000 1.0 [/CIF]

Na3IrCd2O6

C2/m

monoclinic

Na3IrCd2O6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Cd(1)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, edges with four equivalent Cd(1)O6 octahedra, and edges with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Cd(1)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with four equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form IrO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with six equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Cd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CdO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with three equivalent Ir(1)O6 octahedra, edges with three equivalent Cd(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Na(2), one Ir(1), and two equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing ONa3Cd2Ir octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), one Ir(1), and two equivalent Cd(1) atoms to form a mixture of corner and edge-sharing ONa3Cd2Ir octahedra. The corner-sharing octahedral tilt angles range from 0-11°.

Na3IrCd2O6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Cd(1)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, edges with four equivalent Cd(1)O6 octahedra, and edges with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. Both Na(1)-O(1) bond lengths are 2.73 Å. All Na(1)-O(2) bond lengths are 2.37 Å. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Cd(1)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with four equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Both Na(2)-O(1) bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.68 Å) Na(2)-O(2) bond lengths. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form IrO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with six equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Ir(1)-O(1) bond lengths are 2.01 Å. All Ir(1)-O(2) bond lengths are 2.02 Å. Cd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CdO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with three equivalent Ir(1)O6 octahedra, edges with three equivalent Cd(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-18°. Both Cd(1)-O(1) bond lengths are 2.35 Å. There are two shorter (2.35 Å) and two longer (2.39 Å) Cd(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Na(2), one Ir(1), and two equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing ONa3Cd2Ir octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), one Ir(1), and two equivalent Cd(1) atoms to form a mixture of corner and edge-sharing ONa3Cd2Ir octahedra. The corner-sharing octahedral tilt angles range from 0-11°.

[CIF] data_Na3Cd2IrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.777 _cell_length_b 5.777 _cell_length_c 5.740 _cell_angle_alpha 79.967 _cell_angle_beta 79.967 _cell_angle_gamma 119.798 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Cd2IrO6 _chemical_formula_sum 'Na3 Cd2 Ir1 O6' _cell_volume 155.879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.500 0.500 1.0 Na Na1 1 0.164 0.836 0.500 1.0 Na Na2 1 0.836 0.164 0.500 1.0 Cd Cd3 1 0.333 0.667 0.000 1.0 Cd Cd4 1 0.667 0.333 0.000 1.0 Ir Ir5 1 0.000 0.000 0.000 1.0 O O6 1 0.219 0.219 0.205 1.0 O O7 1 0.781 0.781 0.795 1.0 O O8 1 0.641 0.930 0.215 1.0 O O9 1 0.070 0.359 0.785 1.0 O O10 1 0.930 0.641 0.215 1.0 O O11 1 0.359 0.070 0.785 1.0 [/CIF]

Sr(O3Cl)2

Fdd2

orthorhombic

Sr(O3Cl)2 crystallizes in the orthorhombic Fdd2 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Sr(1) and one Cl(1) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to two equivalent Sr(1) and one Cl(1) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1) and one Cl(1) atom. Cl(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom.

Sr(O3Cl)2 crystallizes in the orthorhombic Fdd2 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Sr(1)-O(2) bond lengths are 2.60 Å. Both Sr(1)-O(3) bond lengths are 2.57 Å. There are two shorter (2.65 Å) and two longer (2.67 Å) Sr(1)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Sr(1) and one Cl(1) atom. The O(3)-Cl(1) bond length is 1.47 Å. In the second O site, O(1) is bonded in a trigonal planar geometry to two equivalent Sr(1) and one Cl(1) atom. The O(1)-Cl(1) bond length is 1.51 Å. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1) and one Cl(1) atom. The O(2)-Cl(1) bond length is 1.49 Å. Cl(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom.

[CIF] data_Sr(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.857 _cell_length_b 6.857 _cell_length_c 7.307 _cell_angle_alpha 106.202 _cell_angle_beta 106.202 _cell_angle_gamma 113.914 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(ClO3)2 _chemical_formula_sum 'Sr2 Cl4 O12' _cell_volume 269.852 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.000 1.0 Sr Sr1 1 0.750 0.250 0.500 1.0 Cl Cl2 1 0.612 0.219 0.961 1.0 Cl Cl3 1 0.259 0.651 0.039 1.0 Cl Cl4 1 0.969 0.862 0.461 1.0 Cl Cl5 1 0.401 0.509 0.539 1.0 O O6 1 0.728 0.146 0.114 1.0 O O7 1 0.033 0.614 0.886 1.0 O O8 1 0.896 0.978 0.614 1.0 O O9 1 0.364 0.283 0.386 1.0 O O10 1 0.851 0.873 0.262 1.0 O O11 1 0.611 0.589 0.738 1.0 O O12 1 0.623 0.101 0.762 1.0 O O13 1 0.339 0.861 0.238 1.0 O O14 1 0.359 0.102 0.916 1.0 O O15 1 0.187 0.443 0.084 1.0 O O16 1 0.852 0.609 0.416 1.0 O O17 1 0.193 0.437 0.584 1.0 [/CIF]

ScRuSi

Pnma

orthorhombic

ScRuSi crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 9-coordinate geometry to four equivalent Ru(1) and five equivalent Si(1) atoms. Ru(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1) and four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to five equivalent Sc(1) and four equivalent Ru(1) atoms.

ScRuSi crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 9-coordinate geometry to four equivalent Ru(1) and five equivalent Si(1) atoms. There are two shorter (2.82 Å) and two longer (2.89 Å) Sc(1)-Ru(1) bond lengths. There are a spread of Sc(1)-Si(1) bond distances ranging from 2.87-2.90 Å. Ru(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1) and four equivalent Si(1) atoms. There are three shorter (2.42 Å) and one longer (2.45 Å) Ru(1)-Si(1) bond length. Si(1) is bonded in a 9-coordinate geometry to five equivalent Sc(1) and four equivalent Ru(1) atoms.

[CIF] data_ScSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.159 _cell_length_b 6.660 _cell_length_c 6.935 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiRu _chemical_formula_sum 'Sc4 Si4 Ru4' _cell_volume 192.099 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.250 0.992 0.313 1.0 Sc Sc1 1 0.250 0.492 0.187 1.0 Sc Sc2 1 0.750 0.008 0.687 1.0 Sc Sc3 1 0.750 0.508 0.813 1.0 Si Si4 1 0.250 0.297 0.611 1.0 Si Si5 1 0.250 0.797 0.889 1.0 Si Si6 1 0.750 0.703 0.389 1.0 Si Si7 1 0.750 0.203 0.111 1.0 Ru Ru8 1 0.250 0.157 0.938 1.0 Ru Ru9 1 0.250 0.657 0.562 1.0 Ru Ru10 1 0.750 0.843 0.062 1.0 Ru Ru11 1 0.750 0.343 0.438 1.0 [/CIF]

Mn3Br

I4/mmm

tetragonal

Mn3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Br(1) atoms to form distorted MnMn8Br4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Br4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to eight equivalent Mn(1) and four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BrMn12 cuboctahedra that share corners with four equivalent Br(1)Mn12 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Br4 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Br4 cuboctahedra.

Mn3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Br(1) atoms to form distorted MnMn8Br4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Br4 cuboctahedra. All Mn(1)-Mn(1) bond lengths are 2.79 Å. All Mn(1)-Mn(2) bond lengths are 3.03 Å. All Mn(1)-Br(1) bond lengths are 3.03 Å. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to eight equivalent Mn(1) and four equivalent Br(1) atoms. All Mn(2)-Br(1) bond lengths are 2.79 Å. Br(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BrMn12 cuboctahedra that share corners with four equivalent Br(1)Mn12 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Br4 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Br4 cuboctahedra.

[CIF] data_Mn3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.377 _cell_length_b 5.377 _cell_length_c 5.377 _cell_angle_alpha 136.998 _cell_angle_beta 136.998 _cell_angle_gamma 62.440 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Br _chemical_formula_sum 'Mn3 Br1' _cell_volume 71.453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.750 0.250 0.500 1.0 Mn Mn1 1 0.250 0.750 0.500 1.0 Mn Mn2 1 0.500 0.500 0.000 1.0 Br Br3 1 0.000 0.000 0.000 1.0 [/CIF]

MgCu3AsS4

P-42m

tetragonal

MgCu3AsS4 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Cu(1), two equivalent As(1), and four equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. As(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(2), two equivalent Cu(1), and one As(1) atom.

MgCu3AsS4 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Cu(1), two equivalent As(1), and four equivalent S(1) atoms. All Mg(1)-Cu(1) bond lengths are 2.71 Å. Both Mg(1)-As(1) bond lengths are 2.93 Å. All Mg(1)-S(1) bond lengths are 2.46 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. All Cu(1)-S(1) bond lengths are 2.37 Å. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. All Cu(2)-S(1) bond lengths are 2.37 Å. As(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. All As(1)-S(1) bond lengths are 2.56 Å. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(2), two equivalent Cu(1), and one As(1) atom.

[CIF] data_MgCu3AsS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.422 _cell_length_b 5.869 _cell_length_c 5.422 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCu3AsS4 _chemical_formula_sum 'Mg1 Cu3 As1 S4' _cell_volume 172.517 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.500 0.000 1.0 Cu Cu1 1 0.000 0.500 0.500 1.0 Cu Cu2 1 0.500 0.500 0.000 1.0 Cu Cu3 1 0.500 0.000 0.500 1.0 As As4 1 0.000 0.000 0.000 1.0 S S5 1 0.266 0.737 0.734 1.0 S S6 1 0.734 0.737 0.266 1.0 S S7 1 0.734 0.263 0.734 1.0 S S8 1 0.266 0.263 0.266 1.0 [/CIF]

V4O7F5

P2

monoclinic

V4O7F5 crystallizes in the monoclinic P2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(3) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 12-41°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent V(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a linear geometry to one V(1) and one V(2) atom.

V4O7F5 crystallizes in the monoclinic P2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. The V(1)-O(2) bond length is 1.65 Å. The V(1)-O(3) bond length is 1.78 Å. The V(1)-O(4) bond length is 2.25 Å. The V(1)-F(1) bond length is 2.00 Å. The V(1)-F(2) bond length is 1.97 Å. The V(1)-F(3) bond length is 1.95 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(3) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra and corners with four equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 12-41°. The V(2)-O(1) bond length is 1.84 Å. The V(2)-O(2) bond length is 2.28 Å. The V(2)-O(4) bond length is 1.65 Å. The V(2)-O(5) bond length is 1.83 Å. The V(2)-F(1) bond length is 1.96 Å. The V(2)-F(3) bond length is 1.99 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent V(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a linear geometry to one V(1) and one V(2) atom.

[CIF] data_V4O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.298 _cell_length_b 5.443 _cell_length_c 7.134 _cell_angle_alpha 87.787 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4O7F5 _chemical_formula_sum 'V4 O7 F5' _cell_volume 205.585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.466 0.466 0.255 1.0 V V1 1 0.466 0.534 0.746 1.0 V V2 1 0.981 0.956 0.255 1.0 V V3 1 0.981 0.044 0.745 1.0 O O4 1 0.076 0.000 0.500 1.0 O O5 1 0.213 0.305 0.203 1.0 O O6 1 0.213 0.695 0.797 1.0 O O7 1 0.423 0.500 0.500 1.0 O O8 1 0.801 0.287 0.710 1.0 O O9 1 0.801 0.713 0.290 1.0 O O10 1 0.944 0.000 0.000 1.0 F F11 1 0.304 0.206 0.794 1.0 F F12 1 0.304 0.794 0.206 1.0 F F13 1 0.608 0.500 0.000 1.0 F F14 1 0.710 0.202 0.293 1.0 F F15 1 0.710 0.798 0.707 1.0 [/CIF]

ZnS

P3m1

trigonal

ZnS is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1,3,5,7,9,15) is bonded to four equivalent S(2,5,8,9,12,18) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2,11,12,14) is bonded to one S(7,10,16,17) and three equivalent S(1,3,4,6,13,14,15) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(4,6,8,10,16,17,18) is bonded to one S(1,3,4,6,13,14,15) and three equivalent S(7,10,16,17) atoms to form corner-sharing ZnS4 tetrahedra. In the fourth Zn site, Zn(13) is bonded to one S(11) and three equivalent S(7,10,16,17) atoms to form corner-sharing ZnS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1,3,4,6,13,14,15) is bonded to one Zn(4,6,8,10,16,17,18) and three equivalent Zn(2,11,12,14) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(2,5,8,9,12,18) is bonded to one Zn(1,3,5,7,9,15) and three equivalent Zn(4,6,8,10,16,17,18) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(7,10,16,17) is bonded to one Zn(2,11,12,14) and three equivalent Zn(4,6,8,10,16,17,18) atoms to form corner-sharing SZn4 tetrahedra. In the fourth S site, S(11) is bonded to one Zn(13) and three equivalent Zn(1,3,5,7,9,15) atoms to form corner-sharing SZn4 tetrahedra.

ZnS is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1,3,5,7,9,15) is bonded to four equivalent S(2,5,8,9,12,18) atoms to form corner-sharing ZnS4 tetrahedra. All Zn(1,3,5,7,9,15)-S(2,5,8,9,12,18) bond lengths are 2.33 Å. In the second Zn site, Zn(2,11,12,14) is bonded to one S(7,10,16,17) and three equivalent S(1,3,4,6,13,14,15) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(2,11,12,14)-S(7,10,16,17) bond length is 2.34 Å. All Zn(2,11,12,14)-S(1,3,4,6,13,14,15) bond lengths are 2.33 Å. In the third Zn site, Zn(4,6,8,10,16,17,18) is bonded to one S(1,3,4,6,13,14,15) and three equivalent S(7,10,16,17) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(4,6,8,10,16,17,18)-S(1,3,4,6,13,14,15) bond length is 2.33 Å. All Zn(4,6,8,10,16,17,18)-S(7,10,16,17) bond lengths are 2.33 Å. In the fourth Zn site, Zn(13) is bonded to one S(11) and three equivalent S(7,10,16,17) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(13)-S(11) bond length is 2.33 Å. All Zn(13)-S(7,10,16,17) bond lengths are 2.33 Å. There are four inequivalent S sites. In the first S site, S(1,3,4,6,13,14,15) is bonded to one Zn(4,6,8,10,16,17,18) and three equivalent Zn(2,11,12,14) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(2,5,8,9,12,18) is bonded to one Zn(1,3,5,7,9,15) and three equivalent Zn(4,6,8,10,16,17,18) atoms to form corner-sharing SZn4 tetrahedra. All S(2,5,8,9,12,18)-Zn(4,6,8,10,16,17,18) bond lengths are 2.33 Å. In the third S site, S(7,10,16,17) is bonded to one Zn(2,11,12,14) and three equivalent Zn(4,6,8,10,16,17,18) atoms to form corner-sharing SZn4 tetrahedra. In the fourth S site, S(11) is bonded to one Zn(13) and three equivalent Zn(1,3,5,7,9,15) atoms to form corner-sharing SZn4 tetrahedra. All S(11)-Zn(1,3,5,7,9,15) bond lengths are 2.33 Å.

[CIF] data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.808 _cell_length_b 3.808 _cell_length_c 56.048 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn18 S18' _cell_volume 703.917 _cell_formula_units_Z 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.167 1.0 Zn Zn1 1 0.667 0.333 0.278 1.0 Zn Zn2 1 0.000 0.000 0.389 1.0 Zn Zn3 1 0.333 0.667 0.333 1.0 Zn Zn4 1 0.333 0.667 0.056 1.0 Zn Zn5 1 0.333 0.667 0.611 1.0 Zn Zn6 1 0.667 0.333 0.111 1.0 Zn Zn7 1 0.000 0.000 0.000 1.0 Zn Zn8 1 0.667 0.333 0.444 1.0 Zn Zn9 1 0.333 0.667 0.222 1.0 Zn Zn10 1 0.000 0.000 0.556 1.0 Zn Zn11 1 0.000 0.000 0.722 1.0 Zn Zn12 1 0.667 0.333 0.778 1.0 Zn Zn13 1 0.667 0.333 0.945 1.0 Zn Zn14 1 0.333 0.667 0.833 1.0 Zn Zn15 1 0.667 0.333 0.667 1.0 Zn Zn16 1 0.333 0.667 0.500 1.0 Zn Zn17 1 0.000 0.000 0.889 1.0 S S18 1 0.667 0.333 0.708 1.0 S S19 1 0.333 0.667 0.875 1.0 S S20 1 0.333 0.667 0.542 1.0 S S21 1 0.000 0.000 0.042 1.0 S S22 1 0.667 0.333 0.486 1.0 S S23 1 0.000 0.000 0.931 1.0 S S24 1 0.000 0.000 0.597 1.0 S S25 1 0.667 0.333 0.153 1.0 S S26 1 0.333 0.667 0.097 1.0 S S27 1 0.667 0.333 0.986 1.0 S S28 1 0.667 0.333 0.819 1.0 S S29 1 0.000 0.000 0.431 1.0 S S30 1 0.333 0.667 0.264 1.0 S S31 1 0.333 0.667 0.653 1.0 S S32 1 0.333 0.667 0.375 1.0 S S33 1 0.000 0.000 0.764 1.0 S S34 1 0.667 0.333 0.319 1.0 S S35 1 0.000 0.000 0.208 1.0 [/CIF]

Li4CoO3

Cc

monoclinic

Li4CoO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-63°.

Li4CoO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.10 Å. There is one shorter (2.02 Å) and one longer (2.07 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.00 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Li(2)-O(1) bond length. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Li(3)-O(1) bond length is 1.90 Å. The Li(3)-O(2) bond length is 1.95 Å. The Li(3)-O(3) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(4)-O(1) bond length is 2.08 Å. The Li(4)-O(3) bond length is 1.99 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Li(4)-O(2) bond length. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Co(1)-O(1) bond length is 1.89 Å. The Co(1)-O(2) bond length is 1.81 Å. The Co(1)-O(3) bond length is 1.92 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-63°.

[CIF] data_Li4CoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.614 _cell_length_b 5.614 _cell_length_c 6.956 _cell_angle_alpha 70.484 _cell_angle_beta 70.484 _cell_angle_gamma 53.987 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4CoO3 _chemical_formula_sum 'Li8 Co2 O6' _cell_volume 164.416 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.812 0.234 0.091 1.0 Li Li1 1 0.298 0.613 0.281 1.0 Li Li2 1 0.361 0.064 0.185 1.0 Li Li3 1 0.757 0.449 0.390 1.0 Li Li4 1 0.234 0.812 0.591 1.0 Li Li5 1 0.613 0.298 0.781 1.0 Li Li6 1 0.064 0.361 0.685 1.0 Li Li7 1 0.449 0.757 0.890 1.0 Co Co8 1 0.983 0.698 0.005 1.0 Co Co9 1 0.698 0.983 0.505 1.0 O O10 1 0.377 0.412 0.055 1.0 O O11 1 0.655 0.672 0.107 1.0 O O12 1 0.025 0.029 0.344 1.0 O O13 1 0.412 0.377 0.555 1.0 O O14 1 0.672 0.655 0.607 1.0 O O15 1 0.029 0.025 0.844 1.0 [/CIF]

Na5Fe2P2(CO7)2

P-1

triclinic

Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(4), one O(5), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the fifth Na site, Na(5) is bonded to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(8) atom to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one P(2)O4 tetrahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and a faceface with one Na(5)O7 pentagonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Na(5)O7 pentagonal bipyramid, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(5)O7 pentagonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and a cornercorner with one Na(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 38-50°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, a cornercorner with one Na(5)O7 pentagonal bipyramid, and an edgeedge with one Na(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 37-46°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(5), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), one Na(4), one Na(5), one Fe(2), and one C(2) atom to form a mixture of distorted edge and corner-sharing ONa3FeC trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(5), one Fe(2), and one P(2) atom to form a mixture of distorted edge and corner-sharing ONa2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(5), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Na(3), one Fe(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Fe(2), and one P(2) atom.

Na5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The Na(1)-O(1) bond length is 2.45 Å. The Na(1)-O(2) bond length is 2.93 Å. The Na(1)-O(4) bond length is 2.35 Å. The Na(1)-O(5) bond length is 2.70 Å. The Na(1)-O(7) bond length is 2.61 Å. The Na(1)-O(8) bond length is 2.50 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(6), and one O(9) atom. The Na(2)-O(1) bond length is 2.68 Å. The Na(2)-O(10) bond length is 2.42 Å. The Na(2)-O(2) bond length is 2.52 Å. The Na(2)-O(3) bond length is 2.44 Å. The Na(2)-O(6) bond length is 2.56 Å. The Na(2)-O(9) bond length is 2.50 Å. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(4), one O(5), one O(7), and one O(9) atom. The Na(3)-O(1) bond length is 2.30 Å. The Na(3)-O(11) bond length is 2.32 Å. The Na(3)-O(13) bond length is 2.51 Å. The Na(3)-O(4) bond length is 2.63 Å. The Na(3)-O(5) bond length is 2.45 Å. The Na(3)-O(7) bond length is 2.86 Å. The Na(3)-O(9) bond length is 2.46 Å. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. The Na(4)-O(12) bond length is 2.38 Å. The Na(4)-O(14) bond length is 2.46 Å. The Na(4)-O(2) bond length is 2.29 Å. The Na(4)-O(3) bond length is 2.61 Å. The Na(4)-O(6) bond length is 2.43 Å. The Na(4)-O(7) bond length is 2.67 Å. The Na(4)-O(9) bond length is 2.83 Å. In the fifth Na site, Na(5) is bonded to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(8) atom to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one P(2)O4 tetrahedra, and a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. The Na(5)-O(10) bond length is 2.62 Å. The Na(5)-O(12) bond length is 2.36 Å. The Na(5)-O(14) bond length is 2.52 Å. The Na(5)-O(2) bond length is 2.28 Å. The Na(5)-O(3) bond length is 2.63 Å. The Na(5)-O(6) bond length is 2.44 Å. The Na(5)-O(8) bond length is 2.71 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and a faceface with one Na(5)O7 pentagonal bipyramid. The Fe(1)-O(12) bond length is 2.03 Å. The Fe(1)-O(13) bond length is 1.95 Å. The Fe(1)-O(3) bond length is 2.17 Å. The Fe(1)-O(5) bond length is 2.12 Å. The Fe(1)-O(7) bond length is 2.12 Å. The Fe(1)-O(8) bond length is 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one Na(5)O7 pentagonal bipyramid, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one Na(5)O7 pentagonal bipyramid. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(11) bond length is 2.07 Å. The Fe(2)-O(14) bond length is 2.16 Å. The Fe(2)-O(4) bond length is 2.23 Å. The Fe(2)-O(6) bond length is 2.35 Å. The Fe(2)-O(9) bond length is 2.11 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.32 Å. The C(1)-O(5) bond length is 1.31 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The C(2)-O(2) bond length is 1.29 Å. The C(2)-O(4) bond length is 1.30 Å. The C(2)-O(6) bond length is 1.31 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and a cornercorner with one Na(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 38-50°. The P(1)-O(11) bond length is 1.52 Å. The P(1)-O(13) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, a cornercorner with one Na(5)O7 pentagonal bipyramid, and an edgeedge with one Na(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 37-46°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(12) bond length is 1.58 Å. The P(2)-O(14) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.55 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(5), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), one Na(4), one Na(5), one Fe(2), and one C(2) atom to form a mixture of distorted edge and corner-sharing ONa3FeC trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(5), one Fe(2), and one P(2) atom to form a mixture of distorted edge and corner-sharing ONa2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(5), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Na(3), one Fe(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Fe(2), and one P(2) atom.

[CIF] data_Na5Fe2P2(CO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.619 _cell_length_b 9.032 _cell_length_c 10.527 _cell_angle_alpha 90.546 _cell_angle_beta 90.194 _cell_angle_gamma 90.509 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Fe2P2(CO7)2 _chemical_formula_sum 'Na10 Fe4 P4 C4 O28' _cell_volume 629.251 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.731 0.922 0.124 1.0 Na Na1 1 0.738 0.915 0.640 1.0 Na Na2 1 0.989 0.740 0.870 1.0 Na Na3 1 0.999 0.733 0.382 1.0 Na Na4 1 0.505 0.730 0.388 1.0 Na Na5 1 0.011 0.260 0.130 1.0 Na Na6 1 0.495 0.270 0.612 1.0 Na Na7 1 0.001 0.267 0.618 1.0 Na Na8 1 0.269 0.078 0.876 1.0 Na Na9 1 0.262 0.085 0.360 1.0 Fe Fe10 1 0.258 0.643 0.137 1.0 Fe Fe11 1 0.255 0.659 0.647 1.0 Fe Fe12 1 0.742 0.357 0.863 1.0 Fe Fe13 1 0.745 0.341 0.353 1.0 P P14 1 0.754 0.577 0.103 1.0 P P15 1 0.752 0.584 0.605 1.0 P P16 1 0.246 0.423 0.897 1.0 P P17 1 0.248 0.416 0.395 1.0 C C18 1 0.242 0.923 0.118 1.0 C C19 1 0.244 0.950 0.611 1.0 C C20 1 0.758 0.077 0.882 1.0 C C21 1 0.756 0.050 0.389 1.0 O O22 1 0.774 0.937 0.893 1.0 O O23 1 0.752 0.908 0.402 1.0 O O24 1 0.257 0.859 0.230 1.0 O O25 1 0.235 0.890 0.722 1.0 O O26 1 0.247 0.833 0.020 1.0 O O27 1 0.250 0.863 0.510 1.0 O O28 1 0.941 0.679 0.135 1.0 O O29 1 0.565 0.672 0.138 1.0 O O30 1 0.937 0.681 0.644 1.0 O O31 1 0.563 0.679 0.630 1.0 O O32 1 0.240 0.570 0.827 1.0 O O33 1 0.253 0.564 0.317 1.0 O O34 1 0.757 0.544 0.956 1.0 O O35 1 0.761 0.545 0.462 1.0 O O36 1 0.243 0.456 0.044 1.0 O O37 1 0.239 0.455 0.538 1.0 O O38 1 0.760 0.430 0.173 1.0 O O39 1 0.747 0.436 0.683 1.0 O O40 1 0.435 0.328 0.862 1.0 O O41 1 0.059 0.321 0.865 1.0 O O42 1 0.437 0.321 0.370 1.0 O O43 1 0.063 0.319 0.356 1.0 O O44 1 0.753 0.167 0.980 1.0 O O45 1 0.750 0.137 0.490 1.0 O O46 1 0.743 0.141 0.770 1.0 O O47 1 0.765 0.110 0.278 1.0 O O48 1 0.226 0.063 0.107 1.0 O O49 1 0.248 0.092 0.598 1.0 [/CIF]