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Ca3GaN3

P6_3/m

hexagonal

Ca3GaN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. Ga(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedral tilt angles range from 11-50°.

Ca3GaN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca(1)-N(1) bond distances ranging from 2.41-2.58 Å. Ga(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Ga(1)-N(1) bond lengths are 1.90 Å. N(1) is bonded to five equivalent Ca(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedral tilt angles range from 11-50°.

[CIF] data_Ca3GaN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.173 _cell_length_b 7.173 _cell_length_c 5.065 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3GaN3 _chemical_formula_sum 'Ca6 Ga2 N6' _cell_volume 225.661 _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 Ca Ca0 1 0.931 0.648 0.250 1.0 Ca Ca1 1 0.718 0.069 0.250 1.0 Ca Ca2 1 0.352 0.282 0.250 1.0 Ca Ca3 1 0.069 0.352 0.750 1.0 Ca Ca4 1 0.282 0.931 0.750 1.0 Ca Ca5 1 0.648 0.718 0.750 1.0 Ga Ga6 1 0.667 0.333 0.750 1.0 Ga Ga7 1 0.333 0.667 0.250 1.0 N N8 1 0.917 0.610 0.750 1.0 N N9 1 0.693 0.083 0.750 1.0 N N10 1 0.390 0.307 0.750 1.0 N N11 1 0.083 0.390 0.250 1.0 N N12 1 0.307 0.917 0.250 1.0 N N13 1 0.610 0.693 0.250 1.0 [/CIF]

MgEuTl2

Fm-3m

cubic

MgEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Eu(1) atoms.

MgEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Mg(1)-Tl(1) bond lengths are 3.28 Å. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Eu(1)-Tl(1) bond lengths are 3.28 Å. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Eu(1) atoms.

[CIF] data_EuMgTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.351 _cell_length_b 5.351 _cell_length_c 5.351 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuMgTl2 _chemical_formula_sum 'Eu1 Mg1 Tl2' _cell_volume 108.334 _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 Eu Eu0 1 0.500 0.500 0.500 1.0 Mg Mg1 1 0.000 0.000 0.000 1.0 Tl Tl2 1 0.250 0.250 0.250 1.0 Tl Tl3 1 0.750 0.750 0.750 1.0 [/CIF]

Sr3Ti3N5

P-1

triclinic

Sr3Ti3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 trigonal pyramids. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing TiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted edge-sharing NSr3Ti3 octahedra. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ti(1) atoms. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(3) atom.

Sr3Ti3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Sr(1)-N(3) bond length is 2.61 Å. The Sr(1)-N(4) bond length is 2.77 Å. The Sr(1)-N(5) bond length is 3.00 Å. There is one shorter (2.59 Å) and one longer (2.74 Å) Sr(1)-N(2) bond length. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. The Sr(2)-N(2) bond length is 3.04 Å. The Sr(2)-N(3) bond length is 2.99 Å. The Sr(2)-N(4) bond length is 2.94 Å. There is one shorter (2.74 Å) and one longer (2.82 Å) Sr(2)-N(1) bond length. There is one shorter (2.63 Å) and one longer (3.02 Å) Sr(2)-N(5) bond length. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. The Sr(3)-N(1) bond length is 2.57 Å. The Sr(3)-N(2) bond length is 2.56 Å. The Sr(3)-N(4) bond length is 2.98 Å. There is one shorter (2.61 Å) and one longer (2.79 Å) Sr(3)-N(3) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 tetrahedra. The Ti(1)-N(1) bond length is 2.04 Å. The Ti(1)-N(5) bond length is 1.96 Å. There is one shorter (1.94 Å) and one longer (2.02 Å) Ti(1)-N(3) bond length. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 trigonal pyramids. The Ti(2)-N(1) bond length is 2.03 Å. The Ti(2)-N(2) bond length is 1.99 Å. There is one shorter (2.01 Å) and one longer (2.09 Å) Ti(2)-N(4) bond length. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing TiN4 tetrahedra. The Ti(3)-N(1) bond length is 2.03 Å. The Ti(3)-N(2) bond length is 2.03 Å. The Ti(3)-N(4) bond length is 2.00 Å. The Ti(3)-N(5) bond length is 1.94 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted edge-sharing NSr3Ti3 octahedra. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ti(1) atoms. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(3) atom.

[CIF] data_Sr3Ti3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.972 _cell_length_b 7.951 _cell_length_c 8.704 _cell_angle_alpha 109.800 _cell_angle_beta 103.939 _cell_angle_gamma 101.537 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Ti3N5 _chemical_formula_sum 'Sr6 Ti6 N10' _cell_volume 358.970 _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 0.750 0.434 0.597 1.0 Sr Sr1 1 0.250 0.566 0.403 1.0 Sr Sr2 1 0.653 0.846 0.885 1.0 Sr Sr3 1 0.347 0.154 0.115 1.0 Sr Sr4 1 0.686 0.680 0.225 1.0 Sr Sr5 1 0.314 0.320 0.775 1.0 Ti Ti6 1 0.902 0.311 0.971 1.0 Ti Ti7 1 0.098 0.689 0.029 1.0 Ti Ti8 1 0.706 0.987 0.595 1.0 Ti Ti9 1 0.294 0.013 0.405 1.0 Ti Ti10 1 0.093 0.872 0.695 1.0 Ti Ti11 1 0.907 0.128 0.305 1.0 N N12 1 0.990 0.093 0.820 1.0 N N13 1 0.010 0.907 0.180 1.0 N N14 1 0.743 0.733 0.541 1.0 N N15 1 0.257 0.267 0.459 1.0 N N16 1 0.775 0.510 0.917 1.0 N N17 1 0.225 0.490 0.083 1.0 N N18 1 0.375 0.943 0.618 1.0 N N19 1 0.625 0.057 0.382 1.0 N N20 1 0.191 0.753 0.850 1.0 N N21 1 0.809 0.247 0.150 1.0 [/CIF]

Cs2Mn(OCl2)2

P-1

triclinic

Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. Mn(1) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. O(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one Mn(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Mn(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Mn(1) atom.

Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. There is one shorter (3.26 Å) and one longer (3.76 Å) Cs(1)-O(1) bond length. There are a spread of Cs(1)-Cl(1) bond distances ranging from 3.53-3.82 Å. There are a spread of Cs(1)-Cl(2) bond distances ranging from 3.63-3.76 Å. Mn(1) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. Both Mn(1)-O(1) bond lengths are 1.72 Å. Both Mn(1)-Cl(1) bond lengths are 2.36 Å. Both Mn(1)-Cl(2) bond lengths are 2.36 Å. O(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one Mn(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Mn(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Mn(1) atom.

[CIF] data_Cs2Mn(Cl2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.159 _cell_length_b 7.096 _cell_length_c 7.129 _cell_angle_alpha 118.691 _cell_angle_beta 92.952 _cell_angle_gamma 92.808 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Mn(Cl2O)2 _chemical_formula_sum 'Cs2 Mn1 Cl4 O2' _cell_volume 272.005 _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 Cs Cs0 1 0.255 0.688 0.828 1.0 Cs Cs1 1 0.745 0.312 0.172 1.0 Mn Mn2 1 0.000 0.000 0.500 1.0 Cl Cl3 1 0.798 0.804 0.162 1.0 Cl Cl4 1 0.202 0.196 0.838 1.0 Cl Cl5 1 0.236 0.160 0.356 1.0 Cl Cl6 1 0.764 0.840 0.644 1.0 O O7 1 0.839 0.211 0.568 1.0 O O8 1 0.161 0.789 0.432 1.0 [/CIF]

Ni2Ge

Pnma

orthorhombic

Ni2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to six equivalent Ni(2) and five equivalent Ge(1) atoms. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to two equivalent Ni(2), six equivalent Ni(1), and five equivalent Ge(1) atoms. Ge(1) is bonded in a 10-coordinate geometry to five equivalent Ni(1) and five equivalent Ni(2) atoms.

Ni2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to six equivalent Ni(2) and five equivalent Ge(1) atoms. There are a spread of Ni(1)-Ni(2) bond distances ranging from 2.61-2.76 Å. There are a spread of Ni(1)-Ge(1) bond distances ranging from 2.34-2.79 Å. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to two equivalent Ni(2), six equivalent Ni(1), and five equivalent Ge(1) atoms. Both Ni(2)-Ni(2) bond lengths are 2.62 Å. There are a spread of Ni(2)-Ge(1) bond distances ranging from 2.40-2.60 Å. Ge(1) is bonded in a 10-coordinate geometry to five equivalent Ni(1) and five equivalent Ni(2) atoms.

[CIF] data_Ni2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.788 _cell_length_b 5.096 _cell_length_c 7.179 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Ge _chemical_formula_sum 'Ni8 Ge4' _cell_volume 138.573 _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 Ni Ni0 1 0.750 0.671 0.940 1.0 Ni Ni1 1 0.250 0.329 0.060 1.0 Ni Ni2 1 0.750 0.171 0.560 1.0 Ni Ni3 1 0.250 0.829 0.440 1.0 Ni Ni4 1 0.750 0.045 0.207 1.0 Ni Ni5 1 0.250 0.955 0.793 1.0 Ni Ni6 1 0.750 0.545 0.293 1.0 Ni Ni7 1 0.250 0.455 0.707 1.0 Ge Ge8 1 0.750 0.713 0.614 1.0 Ge Ge9 1 0.250 0.287 0.386 1.0 Ge Ge10 1 0.750 0.213 0.886 1.0 Ge Ge11 1 0.250 0.787 0.114 1.0 [/CIF]

Na5MgBiO5

P1

triclinic

Na5MgBiO5 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(5) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the third Na site, Na(3) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Mg(1)O4 tetrahedra and an edgeedge with one Mg(1)O4 tetrahedra. In the fifth Na site, Na(5) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(5) atom. Mg(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form MgO4 tetrahedra that share a cornercorner with one Na(4)O4 trigonal pyramid and an edgeedge with one Na(4)O4 trigonal pyramid. Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Mg(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a trigonal bipyramidal geometry to one Na(2), one Na(3), one Na(4), one Na(5), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Na(5), and one Mg(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(5), one Mg(1), and one Bi(1) atom.

Na5MgBiO5 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(5) atom. The Na(1)-O(1) bond length is 2.52 Å. The Na(1)-O(2) bond length is 2.31 Å. The Na(1)-O(5) bond length is 2.35 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Na(2)-O(2) bond length is 2.78 Å. The Na(2)-O(3) bond length is 2.34 Å. The Na(2)-O(4) bond length is 2.32 Å. The Na(2)-O(5) bond length is 2.41 Å. In the third Na site, Na(3) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. The Na(3)-O(1) bond length is 2.30 Å. The Na(3)-O(3) bond length is 2.25 Å. The Na(3)-O(4) bond length is 2.30 Å. In the fourth Na site, Na(4) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Mg(1)O4 tetrahedra and an edgeedge with one Mg(1)O4 tetrahedra. The Na(4)-O(1) bond length is 2.36 Å. The Na(4)-O(2) bond length is 2.52 Å. The Na(4)-O(3) bond length is 2.32 Å. The Na(4)-O(5) bond length is 2.36 Å. In the fifth Na site, Na(5) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(5) atom. The Na(5)-O(3) bond length is 2.36 Å. The Na(5)-O(4) bond length is 2.32 Å. The Na(5)-O(5) bond length is 2.42 Å. Mg(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form MgO4 tetrahedra that share a cornercorner with one Na(4)O4 trigonal pyramid and an edgeedge with one Na(4)O4 trigonal pyramid. The Mg(1)-O(1) bond length is 2.02 Å. The Mg(1)-O(2) bond length is 2.04 Å. The Mg(1)-O(4) bond length is 1.97 Å. The Mg(1)-O(5) bond length is 2.05 Å. Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Bi(1)-O(1) bond length is 2.32 Å. The Bi(1)-O(2) bond length is 2.19 Å. The Bi(1)-O(3) bond length is 2.17 Å. The Bi(1)-O(5) bond length is 2.48 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Mg(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a trigonal bipyramidal geometry to one Na(2), one Na(3), one Na(4), one Na(5), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Na(5), and one Mg(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(5), one Mg(1), and one Bi(1) atom.

[CIF] data_Na5MgBiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.592 _cell_length_b 6.379 _cell_length_c 6.785 _cell_angle_alpha 78.506 _cell_angle_beta 93.845 _cell_angle_gamma 59.125 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5MgBiO5 _chemical_formula_sum 'Na5 Mg1 Bi1 O5' _cell_volume 199.410 _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 0.524 0.715 0.903 1.0 Na Na1 1 0.783 0.603 0.362 1.0 Na Na2 1 0.397 0.450 0.643 1.0 Na Na3 1 0.421 0.378 0.198 1.0 Na Na4 1 0.017 0.041 0.485 1.0 Mg Mg5 1 0.080 0.338 0.919 1.0 Bi Bi6 1 0.915 0.964 0.026 1.0 O O7 1 0.129 0.634 0.873 1.0 O O8 1 0.489 0.036 0.032 1.0 O O9 1 0.125 0.709 0.332 1.0 O O10 1 0.867 0.331 0.679 1.0 O O11 1 0.858 0.327 0.144 1.0 [/CIF]

Dy3MoB7

Cmcm

orthorhombic

Dy3MoB7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 10-coordinate geometry to four equivalent B(3) and six equivalent B(2) atoms. In the second Dy site, Dy(2) is bonded in a 11-coordinate geometry to two equivalent B(3), two equivalent B(4), three equivalent B(2), and four equivalent B(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to two equivalent B(4), four equivalent B(1), and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Dy(2), two equivalent Mo(1), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), one B(3), and two equivalent B(2) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to four equivalent Dy(2), two equivalent Mo(1), and two equivalent B(1) atoms.

Dy3MoB7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 10-coordinate geometry to four equivalent B(3) and six equivalent B(2) atoms. All Dy(1)-B(3) bond lengths are 2.64 Å. There are four shorter (2.70 Å) and two longer (2.72 Å) Dy(1)-B(2) bond lengths. In the second Dy site, Dy(2) is bonded in a 11-coordinate geometry to two equivalent B(3), two equivalent B(4), three equivalent B(2), and four equivalent B(1) atoms. Both Dy(2)-B(3) bond lengths are 2.66 Å. Both Dy(2)-B(4) bond lengths are 2.69 Å. There is one shorter (2.66 Å) and two longer (2.74 Å) Dy(2)-B(2) bond lengths. There are two shorter (2.65 Å) and two longer (2.68 Å) Dy(2)-B(1) bond lengths. Mo(1) is bonded in a 10-coordinate geometry to two equivalent B(4), four equivalent B(1), and four equivalent B(3) atoms. Both Mo(1)-B(4) bond lengths are 2.33 Å. All Mo(1)-B(1) bond lengths are 2.35 Å. All Mo(1)-B(3) bond lengths are 2.37 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Dy(2), two equivalent Mo(1), one B(1), one B(3), and one B(4) atom. The B(1)-B(1) bond length is 1.86 Å. The B(1)-B(3) bond length is 1.91 Å. The B(1)-B(4) bond length is 1.80 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), one B(3), and two equivalent B(2) atoms. The B(2)-B(3) bond length is 1.83 Å. Both B(2)-B(2) bond lengths are 1.98 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom. The B(3)-B(3) bond length is 1.94 Å. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to four equivalent Dy(2), two equivalent Mo(1), and two equivalent B(1) atoms.

[CIF] data_Dy3B7Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.172 _cell_length_b 8.172 _cell_length_c 9.462 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 155.483 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3B7Mo _chemical_formula_sum 'Dy6 B14 Mo2' _cell_volume 262.237 _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 0.257 0.743 0.250 1.0 Dy Dy1 1 0.743 0.257 0.750 1.0 Dy Dy2 1 0.607 0.393 0.060 1.0 Dy Dy3 1 0.393 0.607 0.940 1.0 Dy Dy4 1 0.393 0.607 0.560 1.0 Dy Dy5 1 0.607 0.393 0.440 1.0 B B6 1 0.980 0.020 0.092 1.0 B B7 1 0.020 0.980 0.908 1.0 B B8 1 0.020 0.980 0.592 1.0 B B9 1 0.980 0.020 0.408 1.0 B B10 1 0.773 0.227 0.033 1.0 B B11 1 0.227 0.773 0.967 1.0 B B12 1 0.227 0.773 0.533 1.0 B B13 1 0.773 0.227 0.467 1.0 B B14 1 0.865 0.135 0.147 1.0 B B15 1 0.135 0.865 0.853 1.0 B B16 1 0.135 0.865 0.647 1.0 B B17 1 0.865 0.135 0.353 1.0 B B18 1 0.044 0.956 0.250 1.0 B B19 1 0.956 0.044 0.750 1.0 Mo Mo20 1 0.446 0.554 0.250 1.0 Mo Mo21 1 0.554 0.446 0.750 1.0 [/CIF]

Yb2NiSb2

R3m

trigonal

Yb2NiSb2 crystallizes in the trigonal R3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Yb site, Yb(2) is bonded to one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms to form distorted YbNiSb6 pentagonal bipyramids that share a cornercorner with one Sb(2)Yb6Ni pentagonal bipyramid and edges with six equivalent Yb(2)NiSb6 pentagonal bipyramids. Ni(1) is bonded in a body-centered cubic geometry to one Yb(2), three equivalent Yb(1), one Sb(2), and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted q6 geometry to three equivalent Yb(1), three equivalent Yb(2), and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded to three equivalent Yb(1), three equivalent Yb(2), and one Ni(1) atom to form distorted SbYb6Ni pentagonal bipyramids that share a cornercorner with one Yb(2)NiSb6 pentagonal bipyramid and edges with six equivalent Sb(2)Yb6Ni pentagonal bipyramids.

Yb2NiSb2 crystallizes in the trigonal R3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. All Yb(1)-Ni(1) bond lengths are 2.80 Å. All Yb(1)-Sb(1) bond lengths are 3.22 Å. All Yb(1)-Sb(2) bond lengths are 3.11 Å. In the second Yb site, Yb(2) is bonded to one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms to form distorted YbNiSb6 pentagonal bipyramids that share a cornercorner with one Sb(2)Yb6Ni pentagonal bipyramid and edges with six equivalent Yb(2)NiSb6 pentagonal bipyramids. The Yb(2)-Ni(1) bond length is 2.94 Å. All Yb(2)-Sb(1) bond lengths are 3.34 Å. All Yb(2)-Sb(2) bond lengths are 3.22 Å. Ni(1) is bonded in a body-centered cubic geometry to one Yb(2), three equivalent Yb(1), one Sb(2), and three equivalent Sb(1) atoms. The Ni(1)-Sb(2) bond length is 2.60 Å. All Ni(1)-Sb(1) bond lengths are 2.78 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted q6 geometry to three equivalent Yb(1), three equivalent Yb(2), and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded to three equivalent Yb(1), three equivalent Yb(2), and one Ni(1) atom to form distorted SbYb6Ni pentagonal bipyramids that share a cornercorner with one Yb(2)NiSb6 pentagonal bipyramid and edges with six equivalent Sb(2)Yb6Ni pentagonal bipyramids.

[CIF] data_Yb2NiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.839 _cell_length_b 7.839 _cell_length_c 7.839 _cell_angle_alpha 33.835 _cell_angle_beta 33.835 _cell_angle_gamma 33.835 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2NiSb2 _chemical_formula_sum 'Yb2 Ni1 Sb2' _cell_volume 133.080 _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 Yb Yb0 1 0.996 0.996 0.996 1.0 Yb Yb1 1 0.505 0.505 0.505 1.0 Ni Ni2 1 0.373 0.373 0.373 1.0 Sb Sb3 1 0.746 0.746 0.746 1.0 Sb Sb4 1 0.255 0.255 0.255 1.0 [/CIF]

MgSm3

I4/mmm

tetragonal

MgSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Sm(1) and eight equivalent Sm(2) atoms to form MgSm12 cuboctahedra that share corners with four equivalent Mg(1)Sm12 cuboctahedra, corners with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Sm12 cuboctahedra, edges with sixteen equivalent Sm(2)Sm8Mg4 cuboctahedra, faces with four equivalent Mg(1)Sm12 cuboctahedra, faces with six equivalent Sm(1)Sm8Mg4 cuboctahedra, and faces with eight equivalent Sm(2)Sm8Mg4 cuboctahedra. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Mg(1) and eight equivalent Sm(2) atoms to form SmSm8Mg4 cuboctahedra that share corners with four equivalent Sm(1)Sm8Mg4 cuboctahedra, corners with eight equivalent Mg(1)Sm12 cuboctahedra, edges with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges with sixteen equivalent Sm(2)Sm8Mg4 cuboctahedra, faces with four equivalent Sm(1)Sm8Mg4 cuboctahedra, faces with six equivalent Mg(1)Sm12 cuboctahedra, and faces with eight equivalent Sm(2)Sm8Mg4 cuboctahedra. In the second Sm site, Sm(2) is bonded to four equivalent Mg(1), four equivalent Sm(1), and four equivalent Sm(2) atoms to form SmSm8Mg4 cuboctahedra that share corners with twelve equivalent Sm(2)Sm8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Sm12 cuboctahedra, edges with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges with eight equivalent Sm(2)Sm8Mg4 cuboctahedra, faces with four equivalent Mg(1)Sm12 cuboctahedra, faces with four equivalent Sm(1)Sm8Mg4 cuboctahedra, and faces with ten equivalent Sm(2)Sm8Mg4 cuboctahedra.

MgSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Sm(1) and eight equivalent Sm(2) atoms to form MgSm12 cuboctahedra that share corners with four equivalent Mg(1)Sm12 cuboctahedra, corners with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Sm12 cuboctahedra, edges with sixteen equivalent Sm(2)Sm8Mg4 cuboctahedra, faces with four equivalent Mg(1)Sm12 cuboctahedra, faces with six equivalent Sm(1)Sm8Mg4 cuboctahedra, and faces with eight equivalent Sm(2)Sm8Mg4 cuboctahedra. All Mg(1)-Sm(1) bond lengths are 3.51 Å. All Mg(1)-Sm(2) bond lengths are 3.52 Å. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Mg(1) and eight equivalent Sm(2) atoms to form SmSm8Mg4 cuboctahedra that share corners with four equivalent Sm(1)Sm8Mg4 cuboctahedra, corners with eight equivalent Mg(1)Sm12 cuboctahedra, edges with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges with sixteen equivalent Sm(2)Sm8Mg4 cuboctahedra, faces with four equivalent Sm(1)Sm8Mg4 cuboctahedra, faces with six equivalent Mg(1)Sm12 cuboctahedra, and faces with eight equivalent Sm(2)Sm8Mg4 cuboctahedra. All Sm(1)-Sm(2) bond lengths are 3.52 Å. In the second Sm site, Sm(2) is bonded to four equivalent Mg(1), four equivalent Sm(1), and four equivalent Sm(2) atoms to form SmSm8Mg4 cuboctahedra that share corners with twelve equivalent Sm(2)Sm8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Sm12 cuboctahedra, edges with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges with eight equivalent Sm(2)Sm8Mg4 cuboctahedra, faces with four equivalent Mg(1)Sm12 cuboctahedra, faces with four equivalent Sm(1)Sm8Mg4 cuboctahedra, and faces with ten equivalent Sm(2)Sm8Mg4 cuboctahedra. All Sm(2)-Sm(2) bond lengths are 3.51 Å.

[CIF] data_Sm3Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.093 _cell_length_b 6.093 _cell_length_c 6.093 _cell_angle_alpha 131.858 _cell_angle_beta 131.858 _cell_angle_gamma 70.453 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Mg _chemical_formula_sum 'Sm3 Mg1' _cell_volume 122.947 _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 0.500 0.500 0.000 1.0 Sm Sm1 1 0.750 0.250 0.500 1.0 Sm Sm2 1 0.250 0.750 0.500 1.0 Mg Mg3 1 0.000 0.000 0.000 1.0 [/CIF]

VRh2Sn

I4/mmm

tetragonal

VRh2Sn crystallizes in the tetragonal I4/mmm space group. V(1) is bonded in a 10-coordinate geometry to eight equivalent Rh(1) and two equivalent Sn(1) atoms. Rh(1) is bonded in a distorted body-centered cubic geometry to four equivalent V(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to two equivalent V(1) and eight equivalent Rh(1) atoms.

VRh2Sn crystallizes in the tetragonal I4/mmm space group. V(1) is bonded in a 10-coordinate geometry to eight equivalent Rh(1) and two equivalent Sn(1) atoms. All V(1)-Rh(1) bond lengths are 2.74 Å. Both V(1)-Sn(1) bond lengths are 2.92 Å. Rh(1) is bonded in a distorted body-centered cubic geometry to four equivalent V(1) and four equivalent Sn(1) atoms. All Rh(1)-Sn(1) bond lengths are 2.74 Å. Sn(1) is bonded in a 10-coordinate geometry to two equivalent V(1) and eight equivalent Rh(1) atoms.

[CIF] data_VSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.391 _cell_length_b 4.391 _cell_length_c 4.391 _cell_angle_alpha 116.199 _cell_angle_beta 116.199 _cell_angle_gamma 96.721 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSnRh2 _chemical_formula_sum 'V1 Sn1 Rh2' _cell_volume 62.852 _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 0.500 0.500 0.000 1.0 Sn Sn1 1 0.000 0.000 0.000 1.0 Rh Rh2 1 0.750 0.250 0.500 1.0 Rh Rh3 1 0.250 0.750 0.500 1.0 [/CIF]

SmCo2Zn

P6_3/mmc

hexagonal

SmCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to nine equivalent Co(1) and three equivalent Zn(3) atoms. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Co(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. Co(1) is bonded to two equivalent Sm(2), three equivalent Sm(1), four equivalent Co(1), one Zn(1), one Zn(2), and one Zn(3) atom to form distorted CoSm5Zn3Co4 cuboctahedra that share corners with two equivalent Zn(3)Sm6Co6 cuboctahedra, corners with fifteen equivalent Co(1)Sm5Zn3Co4 cuboctahedra, edges with eight equivalent Co(1)Sm5Zn3Co4 cuboctahedra, faces with three equivalent Zn(3)Sm6Co6 cuboctahedra, and faces with eleven equivalent Co(1)Sm5Zn3Co4 cuboctahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Co(1) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Co(1) atoms. In the third Zn site, Zn(3) is bonded to six equivalent Sm(1) and six equivalent Co(1) atoms to form ZnSm6Co6 cuboctahedra that share corners with twelve equivalent Co(1)Sm5Zn3Co4 cuboctahedra, edges with six equivalent Zn(3)Sm6Co6 cuboctahedra, and faces with eighteen equivalent Co(1)Sm5Zn3Co4 cuboctahedra.

SmCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to nine equivalent Co(1) and three equivalent Zn(3) atoms. There are six shorter (2.93 Å) and three longer (3.21 Å) Sm(1)-Co(1) bond lengths. All Sm(1)-Zn(3) bond lengths are 3.06 Å. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Co(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. All Sm(2)-Co(1) bond lengths are 3.29 Å. All Sm(2)-Zn(1) bond lengths are 2.98 Å. All Sm(2)-Zn(2) bond lengths are 2.98 Å. Co(1) is bonded to two equivalent Sm(2), three equivalent Sm(1), four equivalent Co(1), one Zn(1), one Zn(2), and one Zn(3) atom to form distorted CoSm5Zn3Co4 cuboctahedra that share corners with two equivalent Zn(3)Sm6Co6 cuboctahedra, corners with fifteen equivalent Co(1)Sm5Zn3Co4 cuboctahedra, edges with eight equivalent Co(1)Sm5Zn3Co4 cuboctahedra, faces with three equivalent Zn(3)Sm6Co6 cuboctahedra, and faces with eleven equivalent Co(1)Sm5Zn3Co4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.59 Å) Co(1)-Co(1) bond lengths. The Co(1)-Zn(1) bond length is 2.53 Å. The Co(1)-Zn(2) bond length is 2.52 Å. The Co(1)-Zn(3) bond length is 2.60 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Co(1) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Co(1) atoms. In the third Zn site, Zn(3) is bonded to six equivalent Sm(1) and six equivalent Co(1) atoms to form ZnSm6Co6 cuboctahedra that share corners with twelve equivalent Co(1)Sm5Zn3Co4 cuboctahedra, edges with six equivalent Zn(3)Sm6Co6 cuboctahedra, and faces with eighteen equivalent Co(1)Sm5Zn3Co4 cuboctahedra.

[CIF] data_SmZnCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.155 _cell_length_b 5.155 _cell_length_c 16.658 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmZnCo2 _chemical_formula_sum 'Sm6 Zn6 Co12' _cell_volume 383.296 _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 Sm Sm0 1 0.667 0.333 0.456 1.0 Sm Sm1 1 0.333 0.667 0.544 1.0 Sm Sm2 1 0.333 0.667 0.956 1.0 Sm Sm3 1 0.667 0.333 0.044 1.0 Sm Sm4 1 0.667 0.333 0.250 1.0 Sm Sm5 1 0.333 0.667 0.750 1.0 Zn Zn6 1 0.000 0.000 0.750 1.0 Zn Zn7 1 0.000 0.000 0.250 1.0 Zn Zn8 1 0.667 0.333 0.750 1.0 Zn Zn9 1 0.333 0.667 0.250 1.0 Zn Zn10 1 0.000 0.000 0.000 1.0 Zn Zn11 1 0.000 0.000 0.500 1.0 Co Co12 1 0.832 0.168 0.873 1.0 Co Co13 1 0.168 0.832 0.127 1.0 Co Co14 1 0.335 0.168 0.873 1.0 Co Co15 1 0.168 0.832 0.373 1.0 Co Co16 1 0.665 0.832 0.127 1.0 Co Co17 1 0.832 0.168 0.627 1.0 Co Co18 1 0.832 0.665 0.873 1.0 Co Co19 1 0.665 0.832 0.373 1.0 Co Co20 1 0.168 0.335 0.127 1.0 Co Co21 1 0.335 0.168 0.627 1.0 Co Co22 1 0.168 0.335 0.373 1.0 Co Co23 1 0.832 0.665 0.627 1.0 [/CIF]

Rb2LiLaCl6

Fm-3m

cubic

Rb2LiLaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Li(1)Cl6 octahedra, and faces with four equivalent La(1)Cl6 octahedra. Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent La(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to six equivalent Cl(1) atoms to form LaCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Li(1), and one La(1) atom.

Rb2LiLaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Li(1)Cl6 octahedra, and faces with four equivalent La(1)Cl6 octahedra. All Rb(1)-Cl(1) bond lengths are 3.79 Å. Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent La(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-Cl(1) bond lengths are 2.60 Å. La(1) is bonded to six equivalent Cl(1) atoms to form LaCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All La(1)-Cl(1) bond lengths are 2.77 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Li(1), and one La(1) atom.

[CIF] data_Rb2LiLaCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.587 _cell_length_b 7.587 _cell_length_c 7.587 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiLaCl6 _chemical_formula_sum 'Rb2 Li1 La1 Cl6' _cell_volume 308.812 _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 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Li Li2 1 0.500 0.500 0.500 1.0 La La3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.742 0.258 0.258 1.0 Cl Cl5 1 0.258 0.258 0.742 1.0 Cl Cl6 1 0.258 0.742 0.742 1.0 Cl Cl7 1 0.258 0.742 0.258 1.0 Cl Cl8 1 0.742 0.258 0.742 1.0 Cl Cl9 1 0.742 0.742 0.258 1.0 [/CIF]

Rb3FeO3

C2/m

monoclinic

Rb3FeO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. In the third Rb site, Rb(3) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form edge-sharing FeO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Rb(3), two equivalent Rb(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), two equivalent Rb(3), and one Fe(1) atom.

Rb3FeO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two shorter (2.85 Å) and two longer (2.94 Å) Rb(1)-O(2) bond lengths. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Both Rb(2)-O(1) bond lengths are 3.15 Å. There are two shorter (2.84 Å) and two longer (3.00 Å) Rb(2)-O(2) bond lengths. In the third Rb site, Rb(3) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. The Rb(3)-O(1) bond length is 2.70 Å. There are two shorter (2.90 Å) and two longer (2.97 Å) Rb(3)-O(2) bond lengths. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form edge-sharing FeO4 tetrahedra. 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 1.86 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Rb(3), two equivalent Rb(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 7-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), two equivalent Rb(3), and one Fe(1) atom.

[CIF] data_Rb3FeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.786 _cell_length_b 6.831 _cell_length_c 6.830 _cell_angle_alpha 114.140 _cell_angle_beta 97.619 _cell_angle_gamma 97.625 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3FeO3 _chemical_formula_sum 'Rb6 Fe2 O6' _cell_volume 280.175 _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 Fe Fe0 1 0.144 0.162 0.162 1.0 Fe Fe1 1 0.856 0.838 0.838 1.0 O O2 1 0.848 0.098 0.098 1.0 O O3 1 0.152 0.902 0.902 1.0 O O4 1 0.735 0.849 0.584 1.0 O O5 1 0.265 0.151 0.416 1.0 O O6 1 0.735 0.584 0.849 1.0 O O7 1 0.265 0.416 0.151 1.0 Rb Rb8 1 1.000 0.265 0.735 1.0 Rb Rb9 1 0.000 0.735 0.265 1.0 Rb Rb10 1 0.500 0.188 0.811 1.0 Rb Rb11 1 0.500 0.812 0.189 1.0 Rb Rb12 1 0.653 0.374 0.374 1.0 Rb Rb13 1 0.347 0.626 0.626 1.0 [/CIF]

K3B12H4Br(H2)4

C2/m

monoclinic

K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(3) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent B(1) and two equivalent H(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one K(2), one B(4), two equivalent B(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one K(1), one B(1), one B(2), one B(4), two equivalent B(3), and one H(1) atom. In the third B site, B(3) is bonded in a 6-coordinate geometry to one K(1), one B(1), one B(3), one B(4), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one B(1), two equivalent B(2), two equivalent B(3), and one H(4) atom. There are two inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one B(4) and one Br(1) atom. In the second H site, H(1) is bonded in a distorted trigonal planar geometry to one K(2) and two equivalent B(2) atoms. Br(1) is bonded in a distorted linear geometry to two equivalent H(4) atoms.

K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(3) atoms. Both K(1)-B(2) bond lengths are 3.12 Å. Both K(1)-B(3) bond lengths are 3.11 Å. In the second K site, K(2) is bonded in a linear geometry to two equivalent B(1) and two equivalent H(1) atoms. Both K(2)-B(1) bond lengths are 3.33 Å. Both K(2)-H(1) bond lengths are 2.43 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one K(2), one B(4), two equivalent B(2), and two equivalent B(3) atoms. The B(1)-B(4) bond length is 1.68 Å. Both B(1)-B(2) bond lengths are 1.76 Å. Both B(1)-B(3) bond lengths are 1.72 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to one K(1), one B(1), one B(2), one B(4), two equivalent B(3), and one H(1) atom. The B(2)-B(2) bond length is 1.68 Å. The B(2)-B(4) bond length is 1.82 Å. There is one shorter (1.76 Å) and one longer (1.79 Å) B(2)-B(3) bond length. The B(2)-H(1) bond length is 1.50 Å. In the third B site, B(3) is bonded in a 6-coordinate geometry to one K(1), one B(1), one B(3), one B(4), and two equivalent B(2) atoms. The B(3)-B(3) bond length is 1.75 Å. The B(3)-B(4) bond length is 1.78 Å. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one B(1), two equivalent B(2), two equivalent B(3), and one H(4) atom. The B(4)-H(4) bond length is 1.22 Å. There are two inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one B(4) and one Br(1) atom. The H(4)-Br(1) bond length is 2.28 Å. In the second H site, H(1) is bonded in a distorted trigonal planar geometry to one K(2) and two equivalent B(2) atoms. Br(1) is bonded in a distorted linear geometry to two equivalent H(4) atoms.

[CIF] data_K3B12H12Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.011 _cell_length_b 10.487 _cell_length_c 8.742 _cell_angle_alpha 93.627 _cell_angle_beta 121.024 _cell_angle_gamma 82.949 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3B12H12Br _chemical_formula_sum 'K3 B12 H12 Br1' _cell_volume 702.602 _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 K K0 1 0.500 0.500 0.500 1.0 K K1 1 0.000 0.500 0.500 1.0 K K2 1 0.500 0.500 0.000 1.0 B B3 1 0.841 0.591 0.000 1.0 B B4 1 0.080 0.557 0.888 1.0 B B5 1 0.192 0.557 0.112 1.0 B B6 1 0.159 0.409 0.000 1.0 B B7 1 0.920 0.443 0.112 1.0 B B8 1 0.808 0.443 0.888 1.0 B B9 1 0.045 0.577 0.190 1.0 B B10 1 0.855 0.577 0.810 1.0 B B11 1 0.005 0.333 0.000 1.0 B B12 1 0.955 0.423 0.810 1.0 B B13 1 0.145 0.423 0.190 1.0 B B14 1 0.995 0.667 0.000 1.0 H H15 1 0.750 0.385 0.000 1.0 H H16 1 0.161 0.898 0.657 1.0 H H17 1 0.503 0.898 0.343 1.0 H H18 1 0.250 0.615 0.000 1.0 H H19 1 0.839 0.102 0.343 1.0 H H20 1 0.497 0.102 0.657 1.0 H H21 1 0.164 0.891 0.572 1.0 H H22 1 0.591 0.891 0.428 1.0 H H23 1 0.010 0.781 0.000 1.0 H H24 1 0.836 0.109 0.428 1.0 H H25 1 0.409 0.109 0.572 1.0 H H26 1 0.990 0.219 0.000 1.0 Br Br27 1 0.000 0.000 0.000 1.0 [/CIF]

ErCuTe2

P3m1

trigonal

ErCuTe2 crystallizes in the trigonal P3m1 space group. Er(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form distorted ErTe6 octahedra that share corners with six equivalent Cu(1)Te4 tetrahedra, edges with six equivalent Er(1)Te6 octahedra, and edges with three equivalent Cu(1)Te4 tetrahedra. Cu(1) is bonded to one Te(1) and three equivalent Te(2) atoms to form distorted CuTe4 tetrahedra that share corners with six equivalent Er(1)Te6 octahedra, corners with six equivalent Cu(1)Te4 tetrahedra, and edges with three equivalent Er(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 22-57°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er(1) and one Cu(1) atom. In the second Te site, Te(2) is bonded to three equivalent Er(1) and three equivalent Cu(1) atoms to form distorted edge-sharing TeEr3Cu3 octahedra.

ErCuTe2 crystallizes in the trigonal P3m1 space group. Er(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form distorted ErTe6 octahedra that share corners with six equivalent Cu(1)Te4 tetrahedra, edges with six equivalent Er(1)Te6 octahedra, and edges with three equivalent Cu(1)Te4 tetrahedra. All Er(1)-Te(1) bond lengths are 3.01 Å. All Er(1)-Te(2) bond lengths are 3.14 Å. Cu(1) is bonded to one Te(1) and three equivalent Te(2) atoms to form distorted CuTe4 tetrahedra that share corners with six equivalent Er(1)Te6 octahedra, corners with six equivalent Cu(1)Te4 tetrahedra, and edges with three equivalent Er(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 22-57°. The Cu(1)-Te(1) bond length is 2.64 Å. All Cu(1)-Te(2) bond lengths are 2.61 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er(1) and one Cu(1) atom. In the second Te site, Te(2) is bonded to three equivalent Er(1) and three equivalent Cu(1) atoms to form distorted edge-sharing TeEr3Cu3 octahedra.

[CIF] data_ErCuTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.355 _cell_length_b 4.355 _cell_length_c 6.860 _cell_angle_alpha 89.998 _cell_angle_beta 89.998 _cell_angle_gamma 60.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCuTe2 _chemical_formula_sum 'Er1 Cu1 Te2' _cell_volume 112.658 _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 1.000 1.000 0.989 1.0 Cu Cu1 1 0.667 0.667 0.361 1.0 Te Te2 1 0.667 0.667 0.746 1.0 Te Te3 1 0.333 0.333 0.262 1.0 [/CIF]

Zn3N

Pm-3m

cubic

Zn3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Zn(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. N(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of face and corner-sharing NZn12 cuboctahedra.

Zn3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Zn(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. All Zn(1)-N(1) bond lengths are 2.59 Å. N(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of face and corner-sharing NZn12 cuboctahedra.

[CIF] data_Zn3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.656 _cell_length_b 3.656 _cell_length_c 3.656 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3N _chemical_formula_sum 'Zn3 N1' _cell_volume 48.885 _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 Zn Zn0 1 0.000 0.500 0.500 1.0 Zn Zn1 1 0.500 0.000 0.500 1.0 Zn Zn2 1 0.500 0.500 0.000 1.0 N N3 1 0.000 0.000 0.000 1.0 [/CIF]

Pt5SnSi

P4/mmm

tetragonal

Pt5SnSi crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Pt(2), two equivalent Sn(1), and two equivalent Si(1) atoms. In the second Pt site, Pt(2) is bonded to eight equivalent Pt(1) and four equivalent Sn(1) atoms to form distorted PtSn4Pt8 cuboctahedra that share corners with four equivalent Pt(2)Sn4Pt8 cuboctahedra, faces with four equivalent Pt(2)Sn4Pt8 cuboctahedra, and faces with four equivalent Sn(1)Pt12 cuboctahedra. Sn(1) is bonded to four equivalent Pt(2) and eight equivalent Pt(1) atoms to form SnPt12 cuboctahedra that share corners with four equivalent Sn(1)Pt12 cuboctahedra, faces with four equivalent Pt(2)Sn4Pt8 cuboctahedra, and faces with four equivalent Sn(1)Pt12 cuboctahedra. Si(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms.

Pt5SnSi crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Pt(2), two equivalent Sn(1), and two equivalent Si(1) atoms. Both Pt(1)-Pt(2) bond lengths are 2.88 Å. Both Pt(1)-Sn(1) bond lengths are 2.88 Å. Both Pt(1)-Si(1) bond lengths are 2.46 Å. In the second Pt site, Pt(2) is bonded to eight equivalent Pt(1) and four equivalent Sn(1) atoms to form distorted PtSn4Pt8 cuboctahedra that share corners with four equivalent Pt(2)Sn4Pt8 cuboctahedra, faces with four equivalent Pt(2)Sn4Pt8 cuboctahedra, and faces with four equivalent Sn(1)Pt12 cuboctahedra. All Pt(2)-Sn(1) bond lengths are 2.82 Å. Sn(1) is bonded to four equivalent Pt(2) and eight equivalent Pt(1) atoms to form SnPt12 cuboctahedra that share corners with four equivalent Sn(1)Pt12 cuboctahedra, faces with four equivalent Pt(2)Sn4Pt8 cuboctahedra, and faces with four equivalent Sn(1)Pt12 cuboctahedra. Si(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms.

[CIF] data_SiSnPt5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.983 _cell_length_b 3.983 _cell_length_c 7.043 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSnPt5 _chemical_formula_sum 'Si1 Sn1 Pt5' _cell_volume 111.734 _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 0.000 0.000 0.500 1.0 Sn Sn1 1 0.500 0.500 0.000 1.0 Pt Pt2 1 0.000 0.500 0.296 1.0 Pt Pt3 1 0.000 0.500 0.704 1.0 Pt Pt4 1 0.500 0.000 0.296 1.0 Pt Pt5 1 0.500 0.000 0.704 1.0 Pt Pt6 1 0.000 0.000 0.000 1.0 [/CIF]

BaHOBr

Pnma

orthorhombic

BaHOBr crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(1) and five equivalent Br(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one H(1) atom. Br(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms.

BaHOBr crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(1) and five equivalent Br(1) atoms. There is one shorter (2.63 Å) and two longer (2.64 Å) Ba(1)-O(1) bond lengths. There are a spread of Ba(1)-Br(1) bond distances ranging from 3.48-3.51 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.97 Å. O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one H(1) atom. Br(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms.

[CIF] data_BaHBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.410 _cell_length_b 7.623 _cell_length_c 10.509 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHBrO _chemical_formula_sum 'Ba4 H4 Br4 O4' _cell_volume 353.330 _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 Ba Ba0 1 0.250 0.697 0.408 1.0 Ba Ba1 1 0.250 0.197 0.092 1.0 Ba Ba2 1 0.750 0.303 0.592 1.0 Ba Ba3 1 0.750 0.803 0.908 1.0 H H4 1 0.250 0.762 0.098 1.0 H H5 1 0.250 0.262 0.402 1.0 H H6 1 0.750 0.238 0.902 1.0 H H7 1 0.750 0.738 0.598 1.0 Br Br8 1 0.750 0.536 0.177 1.0 Br Br9 1 0.750 0.036 0.323 1.0 Br Br10 1 0.250 0.464 0.823 1.0 Br Br11 1 0.250 0.964 0.677 1.0 O O12 1 0.250 0.860 0.040 1.0 O O13 1 0.250 0.360 0.460 1.0 O O14 1 0.750 0.140 0.960 1.0 O O15 1 0.750 0.640 0.540 1.0 [/CIF]

Cu(HgN)2

I4/mmm

tetragonal

Cu(HgN)2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. Hg(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a square co-planar geometry to two equivalent Cu(1) and two equivalent Hg(1) atoms.

Cu(HgN)2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.10 Å. Hg(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Hg(1)-N(1) bond lengths are 2.24 Å. N(1) is bonded in a square co-planar geometry to two equivalent Cu(1) and two equivalent Hg(1) atoms.

[CIF] data_Cu(HgN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.365 _cell_length_b 5.365 _cell_length_c 5.365 _cell_angle_alpha 133.993 _cell_angle_beta 133.993 _cell_angle_gamma 67.098 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu(HgN)2 _chemical_formula_sum 'Cu1 Hg2 N2' _cell_volume 78.600 _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 Cu Cu0 1 0.000 0.000 0.000 1.0 Hg Hg1 1 0.750 0.250 0.500 1.0 Hg Hg2 1 0.250 0.750 0.500 1.0 N N3 1 0.500 0.000 0.500 1.0 N N4 1 0.000 0.500 0.500 1.0 [/CIF]

MoCl6N2

Fm-3m

cubic

MoCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four hexachloromolybdenum molecules.

MoCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four hexachloromolybdenum molecules.

[CIF] data_Mo(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.229 _cell_length_b 7.229 _cell_length_c 7.229 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo(NCl3)2 _chemical_formula_sum 'Mo1 N2 Cl6' _cell_volume 267.176 _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 Mo Mo0 1 0.000 0.000 0.000 1.0 N N1 1 0.250 0.250 0.250 1.0 N N2 1 0.750 0.750 0.750 1.0 Cl Cl3 1 0.774 0.226 0.226 1.0 Cl Cl4 1 0.226 0.774 0.774 1.0 Cl Cl5 1 0.226 0.774 0.226 1.0 Cl Cl6 1 0.774 0.226 0.774 1.0 Cl Cl7 1 0.226 0.226 0.774 1.0 Cl Cl8 1 0.774 0.774 0.226 1.0 [/CIF]

Na3Nb

I4/mmm

tetragonal

Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(1), four equivalent Na(2), and four equivalent Nb(1) atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twelve equivalent Na(1)Na8Nb4 cuboctahedra, edges with eight equivalent Na(1)Na8Nb4 cuboctahedra, edges with eight equivalent Nb(1)Na12 cuboctahedra, faces with four equivalent Nb(1)Na12 cuboctahedra, and faces with ten equivalent Na(1)Na8Nb4 cuboctahedra. In the second Na site, Na(2) is bonded in a distorted square co-planar geometry to eight equivalent Na(1) and four equivalent Nb(1) atoms. Nb(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form NbNa12 cuboctahedra that share corners with four equivalent Nb(1)Na12 cuboctahedra, edges with eight equivalent Nb(1)Na12 cuboctahedra, edges with sixteen equivalent Na(1)Na8Nb4 cuboctahedra, faces with four equivalent Nb(1)Na12 cuboctahedra, and faces with eight equivalent Na(1)Na8Nb4 cuboctahedra.

Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(1), four equivalent Na(2), and four equivalent Nb(1) atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twelve equivalent Na(1)Na8Nb4 cuboctahedra, edges with eight equivalent Na(1)Na8Nb4 cuboctahedra, edges with eight equivalent Nb(1)Na12 cuboctahedra, faces with four equivalent Nb(1)Na12 cuboctahedra, and faces with ten equivalent Na(1)Na8Nb4 cuboctahedra. All Na(1)-Na(1) bond lengths are 3.37 Å. All Na(1)-Na(2) bond lengths are 3.52 Å. All Na(1)-Nb(1) bond lengths are 3.52 Å. In the second Na site, Na(2) is bonded in a distorted square co-planar geometry to eight equivalent Na(1) and four equivalent Nb(1) atoms. All Na(2)-Nb(1) bond lengths are 3.37 Å. Nb(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form NbNa12 cuboctahedra that share corners with four equivalent Nb(1)Na12 cuboctahedra, edges with eight equivalent Nb(1)Na12 cuboctahedra, edges with sixteen equivalent Na(1)Na8Nb4 cuboctahedra, faces with four equivalent Nb(1)Na12 cuboctahedra, and faces with eight equivalent Na(1)Na8Nb4 cuboctahedra.

[CIF] data_Na3Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.185 _cell_length_b 6.185 _cell_length_c 6.185 _cell_angle_alpha 134.707 _cell_angle_beta 134.707 _cell_angle_gamma 65.986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Nb _chemical_formula_sum 'Na3 Nb1' _cell_volume 117.695 _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 0.750 0.250 0.500 1.0 Na Na1 1 0.250 0.750 0.500 1.0 Na Na2 1 0.500 0.500 0.000 1.0 Nb Nb3 1 0.000 0.000 0.000 1.0 [/CIF]

ZrCl2

R-3

trigonal

ZrCl2 crystallizes in the trigonal R-3 space group. Zr(1) is bonded to two equivalent Cl(1) and three equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing ZrCl5 square pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to three equivalent Zr(1) atoms.

ZrCl2 crystallizes in the trigonal R-3 space group. Zr(1) is bonded to two equivalent Cl(1) and three equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing ZrCl5 square pyramids. There is one shorter (2.53 Å) and one longer (2.54 Å) Zr(1)-Cl(1) bond length. There are a spread of Zr(1)-Cl(2) bond distances ranging from 2.59-2.90 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to three equivalent Zr(1) atoms.

[CIF] data_ZrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.198 _cell_length_b 8.198 _cell_length_c 8.198 _cell_angle_alpha 107.400 _cell_angle_beta 107.400 _cell_angle_gamma 107.400 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCl2 _chemical_formula_sum 'Zr6 Cl12' _cell_volume 453.733 _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 Zr Zr0 1 0.701 0.968 0.898 1.0 Zr Zr1 1 0.102 0.299 0.032 1.0 Zr Zr2 1 0.898 0.701 0.968 1.0 Zr Zr3 1 0.968 0.898 0.701 1.0 Zr Zr4 1 0.032 0.102 0.299 1.0 Zr Zr5 1 0.299 0.032 0.102 1.0 Cl Cl6 1 0.852 0.550 0.629 1.0 Cl Cl7 1 0.922 0.778 0.313 1.0 Cl Cl8 1 0.078 0.222 0.687 1.0 Cl Cl9 1 0.687 0.078 0.222 1.0 Cl Cl10 1 0.313 0.922 0.778 1.0 Cl Cl11 1 0.222 0.687 0.078 1.0 Cl Cl12 1 0.629 0.852 0.550 1.0 Cl Cl13 1 0.148 0.450 0.371 1.0 Cl Cl14 1 0.450 0.371 0.148 1.0 Cl Cl15 1 0.550 0.629 0.852 1.0 Cl Cl16 1 0.371 0.148 0.450 1.0 Cl Cl17 1 0.778 0.313 0.922 1.0 [/CIF]

Sc6Ni7Al16

Fm-3m

cubic

Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. In the second Ni site, Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms. In the second Al site, Al(1) is bonded in a 13-coordinate geometry to three equivalent Sc(1), one Ni(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms.

Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Al(1), and four equivalent Al(2) atoms. All Sc(1)-Ni(2) bond lengths are 3.09 Å. All Sc(1)-Al(1) bond lengths are 3.02 Å. All Sc(1)-Al(2) bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. All Ni(2)-Al(1) bond lengths are 2.66 Å. All Ni(2)-Al(2) bond lengths are 2.46 Å. In the second Ni site, Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. All Ni(1)-Al(1) bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms. All Al(2)-Al(1) bond lengths are 2.71 Å. All Al(2)-Al(2) bond lengths are 2.86 Å. In the second Al site, Al(1) is bonded in a 13-coordinate geometry to three equivalent Sc(1), one Ni(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms. All Al(1)-Al(1) bond lengths are 2.88 Å.

[CIF] data_Sc6Al16Ni7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.537 _cell_length_b 8.537 _cell_length_c 8.537 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc6Al16Ni7 _chemical_formula_sum 'Sc6 Al16 Ni7' _cell_volume 439.934 _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 0.696 0.696 0.304 1.0 Sc Sc1 1 0.304 0.696 0.304 1.0 Sc Sc2 1 0.696 0.304 0.304 1.0 Sc Sc3 1 0.304 0.304 0.696 1.0 Sc Sc4 1 0.696 0.304 0.696 1.0 Sc Sc5 1 0.304 0.696 0.696 1.0 Al Al6 1 0.881 0.881 0.358 1.0 Al Al7 1 0.881 0.358 0.881 1.0 Al Al8 1 0.358 0.881 0.881 1.0 Al Al9 1 0.881 0.881 0.881 1.0 Al Al10 1 0.119 0.119 0.642 1.0 Al Al11 1 0.119 0.642 0.119 1.0 Al Al12 1 0.642 0.119 0.119 1.0 Al Al13 1 0.119 0.119 0.119 1.0 Al Al14 1 0.666 0.666 0.001 1.0 Al Al15 1 0.666 0.001 0.666 1.0 Al Al16 1 0.001 0.666 0.666 1.0 Al Al17 1 0.666 0.666 0.666 1.0 Al Al18 1 0.334 0.334 0.999 1.0 Al Al19 1 0.334 0.999 0.334 1.0 Al Al20 1 0.999 0.334 0.334 1.0 Al Al21 1 0.334 0.334 0.334 1.0 Ni Ni22 1 0.000 0.000 0.000 1.0 Ni Ni23 1 0.000 0.000 0.500 1.0 Ni Ni24 1 0.500 0.000 0.500 1.0 Ni Ni25 1 0.000 0.500 0.500 1.0 Ni Ni26 1 0.500 0.500 0.000 1.0 Ni Ni27 1 0.000 0.500 0.000 1.0 Ni Ni28 1 0.500 0.000 0.000 1.0 [/CIF]

LiCuCPO7

P2_1

monoclinic

LiCuCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Cu(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 CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(7) atom. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom.

LiCuCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(2) bond length is 2.41 Å. The Li(1)-O(3) bond length is 2.30 Å. The Li(1)-O(5) bond length is 2.11 Å. The Li(1)-O(6) bond length is 2.51 Å. The Li(1)-O(7) bond length is 1.98 Å. Cu(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 CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Cu(1)-O(1) bond length is 2.07 Å. The Cu(1)-O(2) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(4) bond length is 2.00 Å. The Cu(1)-O(5) bond length is 1.96 Å. The Cu(1)-O(6) bond length is 1.92 Å. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(7) atom. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.31 Å. The C(1)-O(7) bond length is 1.24 Å. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The P(1)-O(1) bond length is 1.55 Å. 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 1.57 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom.

[CIF] data_LiCuPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.412 _cell_length_b 5.002 _cell_length_c 8.459 _cell_angle_alpha 86.533 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuPCO7 _chemical_formula_sum 'Li2 Cu2 P2 C2 O14' _cell_volume 270.792 _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 0.013 0.219 0.248 1.0 Li Li1 1 0.513 0.781 0.752 1.0 Cu Cu2 1 0.746 0.792 0.339 1.0 Cu Cu3 1 0.246 0.208 0.661 1.0 P P4 1 0.253 0.719 0.425 1.0 P P5 1 0.753 0.281 0.575 1.0 C C6 1 0.747 0.725 0.060 1.0 C C7 1 0.247 0.275 0.940 1.0 O O8 1 0.567 0.176 0.677 1.0 O O9 1 0.752 0.958 0.123 1.0 O O10 1 0.264 0.469 0.829 1.0 O O11 1 0.764 0.531 0.171 1.0 O O12 1 0.437 0.789 0.313 1.0 O O13 1 0.770 0.155 0.413 1.0 O O14 1 0.937 0.211 0.687 1.0 O O15 1 0.270 0.845 0.587 1.0 O O16 1 0.067 0.824 0.323 1.0 O O17 1 0.232 0.409 0.461 1.0 O O18 1 0.723 0.692 0.918 1.0 O O19 1 0.223 0.308 0.082 1.0 O O20 1 0.732 0.591 0.539 1.0 O O21 1 0.252 0.042 0.877 1.0 [/CIF]

ZnGa2Se4

I-4

tetragonal

ZnGa2Se4 crystallizes in the tetragonal I-4 space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Ga(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Ga(1), and one Ga(2) atom.

ZnGa2Se4 crystallizes in the tetragonal I-4 space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. All Zn(1)-Se(1) bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. All Ga(1)-Se(1) bond lengths are 2.42 Å. In the second Ga site, Ga(2) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra and corners with four equivalent Ga(1)Se4 tetrahedra. All Ga(2)-Se(1) bond lengths are 2.42 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Ga(1), and one Ga(2) atom.

[CIF] data_Zn(GaSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.562 _cell_length_b 5.561 _cell_length_c 6.743 _cell_angle_alpha 114.366 _cell_angle_beta 114.361 _cell_angle_gamma 89.992 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(GaSe2)2 _chemical_formula_sum 'Zn1 Ga2 Se4' _cell_volume 169.392 _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 Zn Zn0 1 0.250 0.750 0.500 1.0 Ga Ga1 1 1.000 1.000 0.000 1.0 Ga Ga2 1 0.750 0.250 0.500 1.0 Se Se3 1 0.140 0.618 0.764 1.0 Se Se4 1 0.382 0.375 0.235 1.0 Se Se5 1 0.625 0.147 0.765 1.0 Se Se6 1 0.854 0.860 0.235 1.0 [/CIF]

Sr3CuN3

P2_1/m

monoclinic

Sr3CuN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. In the second Sr site, Sr(2) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. In the third Sr site, Sr(3) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. Cu(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Sr(2), one Sr(3), three equivalent Sr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 12-50°. In the second N site, N(2) is bonded to one Sr(1), one Sr(3), three equivalent Sr(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 12-50°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), three equivalent Sr(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 12-50°.

Sr3CuN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. The Sr(1)-N(2) bond length is 2.57 Å. The Sr(1)-N(3) bond length is 2.72 Å. There is one shorter (2.69 Å) and two longer (2.71 Å) Sr(1)-N(1) bond lengths. In the second Sr site, Sr(2) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. The Sr(2)-N(1) bond length is 2.73 Å. The Sr(2)-N(3) bond length is 2.56 Å. There is one shorter (2.69 Å) and two longer (2.71 Å) Sr(2)-N(2) bond lengths. In the third Sr site, Sr(3) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. The Sr(3)-N(1) bond length is 2.56 Å. The Sr(3)-N(2) bond length is 2.72 Å. There is one shorter (2.69 Å) and two longer (2.71 Å) Sr(3)-N(3) bond lengths. Cu(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The Cu(1)-N(1) bond length is 1.89 Å. The Cu(1)-N(2) bond length is 1.89 Å. The Cu(1)-N(3) bond length is 1.89 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Sr(2), one Sr(3), three equivalent Sr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 12-50°. In the second N site, N(2) is bonded to one Sr(1), one Sr(3), three equivalent Sr(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 12-50°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), three equivalent Sr(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NSr5Cu octahedra. The corner-sharing octahedral tilt angles range from 12-50°.

[CIF] data_Sr3CuN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.576 _cell_length_b 7.574 _cell_length_c 5.386 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.996 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3CuN3 _chemical_formula_sum 'Sr6 Cu2 N6' _cell_volume 267.666 _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 0.924 0.639 0.250 1.0 Sr Sr1 1 0.714 0.076 0.250 1.0 Sr Sr2 1 0.361 0.285 0.250 1.0 Sr Sr3 1 0.076 0.361 0.750 1.0 Sr Sr4 1 0.286 0.924 0.750 1.0 Sr Sr5 1 0.639 0.715 0.750 1.0 Cu Cu6 1 0.666 0.333 0.750 1.0 Cu Cu7 1 0.334 0.667 0.250 1.0 N N8 1 0.902 0.595 0.750 1.0 N N9 1 0.694 0.098 0.750 1.0 N N10 1 0.404 0.306 0.750 1.0 N N11 1 0.098 0.405 0.250 1.0 N N12 1 0.306 0.902 0.250 1.0 N N13 1 0.596 0.694 0.250 1.0 [/CIF]

Cu4O(PO4)2

P-1

triclinic

Cu4O(PO4)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Cu(2)O5 trigonal bipyramid, and an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(2), one O(5), one O(7), one O(8), and one O(9) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and an edgeedge with one Cu(1)O5 trigonal bipyramid. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(6), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids and corners with two equivalent Cu(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids and corners with two equivalent Cu(2)O5 trigonal bipyramids. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(4), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(4), and one P(2) atom.

Cu4O(PO4)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Cu(2)O5 trigonal bipyramid, and an edgeedge with one Cu(2)O5 trigonal bipyramid. The Cu(1)-O(2) bond length is 2.03 Å. The Cu(1)-O(3) bond length is 2.25 Å. The Cu(1)-O(4) bond length is 2.06 Å. The Cu(1)-O(5) bond length is 1.89 Å. The Cu(1)-O(8) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded to one O(2), one O(5), one O(7), one O(8), and one O(9) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and an edgeedge with one Cu(1)O5 trigonal bipyramid. The Cu(2)-O(2) bond length is 2.26 Å. The Cu(2)-O(5) bond length is 1.90 Å. The Cu(2)-O(7) bond length is 1.95 Å. The Cu(2)-O(8) bond length is 1.96 Å. The Cu(2)-O(9) bond length is 2.10 Å. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. The Cu(3)-O(4) bond length is 1.96 Å. The Cu(3)-O(5) bond length is 1.92 Å. The Cu(3)-O(6) bond length is 2.41 Å. The Cu(3)-O(7) bond length is 2.55 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu(3)-O(1) bond length. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(6), and one O(9) atom. The Cu(4)-O(3) bond length is 1.95 Å. The Cu(4)-O(5) bond length is 1.93 Å. The Cu(4)-O(6) bond length is 1.92 Å. The Cu(4)-O(9) bond length is 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids and corners with two equivalent Cu(2)O5 trigonal bipyramids. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.51 Å. The P(1)-O(8) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids and corners with two equivalent Cu(2)O5 trigonal bipyramids. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(3) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.54 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(4), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(4), and one P(2) atom.

[CIF] data_Cu4P2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.262 _cell_length_b 7.534 _cell_length_c 8.010 _cell_angle_alpha 99.323 _cell_angle_beta 112.255 _cell_angle_gamma 97.986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu4P2O9 _chemical_formula_sum 'Cu8 P4 O18' _cell_volume 336.738 _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 Cu Cu0 1 0.884 0.105 0.758 1.0 Cu Cu1 1 0.408 0.125 0.763 1.0 Cu Cu2 1 0.116 0.895 0.242 1.0 Cu Cu3 1 0.656 0.385 0.589 1.0 Cu Cu4 1 0.344 0.615 0.411 1.0 Cu Cu5 1 0.592 0.875 0.237 1.0 Cu Cu6 1 0.154 0.670 0.937 1.0 Cu Cu7 1 0.846 0.330 0.063 1.0 P P8 1 1.000 0.784 0.579 1.0 P P9 1 0.371 0.264 0.151 1.0 P P10 1 0.629 0.736 0.849 1.0 P P11 1 0.000 0.216 0.421 1.0 O O12 1 0.513 0.584 0.666 1.0 O O13 1 0.345 0.073 0.191 1.0 O O14 1 0.132 0.300 0.028 1.0 O O15 1 0.487 0.416 0.334 1.0 O O16 1 0.655 0.927 0.809 1.0 O O17 1 0.149 0.780 0.464 1.0 O O18 1 0.300 0.727 0.204 1.0 O O19 1 0.700 0.273 0.796 1.0 O O20 1 0.004 0.622 0.672 1.0 O O21 1 0.749 0.796 0.465 1.0 O O22 1 0.868 0.700 0.972 1.0 O O23 1 0.851 0.220 0.536 1.0 O O24 1 0.118 0.966 0.739 1.0 O O25 1 0.996 0.378 0.328 1.0 O O26 1 0.477 0.726 0.961 1.0 O O27 1 0.882 0.034 0.261 1.0 O O28 1 0.251 0.204 0.535 1.0 O O29 1 0.523 0.274 0.039 1.0 [/CIF]

CsKMg14O15

Pmm2

orthorhombic

CsKMg14O15 crystallizes in the orthorhombic Pmm2 space group. Cs(1) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(9) atoms. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(10), and two equivalent O(6) atoms. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), two equivalent O(10), and two equivalent O(7) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids, corners with two equivalent Mg(10)O5 trigonal bipyramids, and edges with two equivalent Mg(8)O6 octahedra. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), two equivalent O(11), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with four equivalent Mg(4)O5 square pyramids, edges with two equivalent Mg(10)O5 trigonal bipyramids, and edges with two equivalent Mg(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(7), and two equivalent O(10) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(8), one O(9), and two equivalent O(11) atoms to form MgO5 square pyramids that share a cornercorner with one Mg(8)O6 octahedra, corners with four equivalent Mg(4)O5 square pyramids, a cornercorner with one Mg(7)O5 trigonal bipyramid, corners with two equivalent Mg(10)O5 trigonal bipyramids, an edgeedge with one Mg(5)O6 octahedra, and edges with two equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 75°. In the fifth Mg site, Mg(5) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, a cornercorner with one Mg(7)O5 trigonal bipyramid, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Mg(4)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth Mg site, Mg(6) is bonded in a distorted trigonal planar geometry to one O(7) and two equivalent O(4) atoms. In the seventh Mg site, Mg(7) is bonded to one O(8), two equivalent O(2), and two equivalent O(5) atoms to form MgO5 trigonal bipyramids that share a cornercorner with one Mg(5)O6 octahedra, corners with two equivalent Mg(8)O6 octahedra, corners with two equivalent Mg(4)O5 square pyramids, corners with two equivalent Mg(7)O5 trigonal bipyramids, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-27°. In the eighth Mg site, Mg(8) is bonded to one O(7), one O(9), two equivalent O(3), and two equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(8)O6 octahedra, corners with two equivalent Mg(4)O5 square pyramids, corners with two equivalent Mg(7)O5 trigonal bipyramids, edges with two equivalent Mg(1)O5 trigonal bipyramids, and edges with four equivalent Mg(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the ninth Mg site, Mg(9) is bonded in a 4-coordinate geometry to one O(1), one O(10), and two equivalent O(4) atoms. In the tenth Mg site, Mg(10) is bonded to one O(11), one O(2), one O(3), and two equivalent O(5) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(4)O5 square pyramids, a cornercorner with one Mg(1)O5 trigonal bipyramid, corners with four equivalent Mg(10)O5 trigonal bipyramids, an edgeedge with one Mg(2)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, and edges with two equivalent Mg(7)O5 trigonal bipyramids. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(2), two equivalent Mg(5), and two equivalent Mg(9) atoms to form OMg5 trigonal bipyramids that share a cornercorner with one O(2)KMg5 octahedra, corners with two equivalent O(1)Mg5 trigonal bipyramids, and edges with two equivalent O(8)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one K(1), one Mg(2), two equivalent Mg(10), and two equivalent Mg(7) atoms to form OKMg5 octahedra that share corners with two equivalent O(2)KMg5 octahedra, a cornercorner with one O(1)Mg5 trigonal bipyramid, corners with two equivalent O(3)Mg5 trigonal bipyramids, edges with two equivalent O(8)Mg6 octahedra, and edges with four equivalent O(5)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to one Mg(1), two equivalent Mg(10), and two equivalent Mg(8) atoms to form OMg5 trigonal bipyramids that share corners with two equivalent O(2)KMg5 octahedra, corners with two equivalent O(3)Mg5 trigonal bipyramids, edges with two equivalent O(7)Mg6 octahedra, and edges with four equivalent O(5)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(9) atoms. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(7), one Mg(8), and two equivalent Mg(10) atoms to form distorted OMg5 trigonal bipyramids that share a cornercorner with one O(8)Mg6 octahedra, corners with four equivalent O(5)Mg5 trigonal bipyramids, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(2)KMg5 octahedra, and edges with two equivalent O(3)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent K(1), one Mg(5), and two equivalent Mg(3) atoms. In the seventh O site, O(7) is bonded to one Mg(6), one Mg(8), two equivalent Mg(1), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(3)Mg5 trigonal bipyramids, and edges with two equivalent O(5)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O site, O(8) is bonded to one Mg(5), one Mg(7), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg6 octahedra, corners with two equivalent O(5)Mg5 trigonal bipyramids, edges with two equivalent O(2)KMg5 octahedra, and edges with two equivalent O(1)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Mg(8), and two equivalent Mg(4) atoms. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one K(1), one Mg(1), one Mg(9), and two equivalent Mg(3) atoms. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Cs(1), one Mg(10), one Mg(2), and two equivalent Mg(4) atoms.

CsKMg14O15 crystallizes in the orthorhombic Pmm2 space group. Cs(1) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(9) atoms. Both Cs(1)-O(11) bond lengths are 2.58 Å. Both Cs(1)-O(9) bond lengths are 2.61 Å. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(10), and two equivalent O(6) atoms. The K(1)-O(2) bond length is 2.45 Å. Both K(1)-O(10) bond lengths are 2.61 Å. Both K(1)-O(6) bond lengths are 2.39 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), two equivalent O(10), and two equivalent O(7) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids, corners with two equivalent Mg(10)O5 trigonal bipyramids, and edges with two equivalent Mg(8)O6 octahedra. The Mg(1)-O(3) bond length is 1.96 Å. Both Mg(1)-O(10) bond lengths are 1.98 Å. Both Mg(1)-O(7) bond lengths are 2.12 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), two equivalent O(11), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with four equivalent Mg(4)O5 square pyramids, edges with two equivalent Mg(10)O5 trigonal bipyramids, and edges with two equivalent Mg(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. The Mg(2)-O(1) bond length is 2.11 Å. The Mg(2)-O(2) bond length is 2.11 Å. Both Mg(2)-O(11) bond lengths are 2.01 Å. Both Mg(2)-O(8) bond lengths are 2.11 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(7), and two equivalent O(10) atoms. The Mg(3)-O(5) bond length is 2.17 Å. The Mg(3)-O(6) bond length is 2.20 Å. The Mg(3)-O(7) bond length is 2.20 Å. Both Mg(3)-O(10) bond lengths are 2.19 Å. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(8), one O(9), and two equivalent O(11) atoms to form MgO5 square pyramids that share a cornercorner with one Mg(8)O6 octahedra, corners with four equivalent Mg(4)O5 square pyramids, a cornercorner with one Mg(7)O5 trigonal bipyramid, corners with two equivalent Mg(10)O5 trigonal bipyramids, an edgeedge with one Mg(5)O6 octahedra, and edges with two equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 75°. The Mg(4)-O(4) bond length is 2.25 Å. The Mg(4)-O(8) bond length is 2.21 Å. The Mg(4)-O(9) bond length is 2.13 Å. Both Mg(4)-O(11) bond lengths are 2.13 Å. In the fifth Mg site, Mg(5) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, a cornercorner with one Mg(7)O5 trigonal bipyramid, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Mg(4)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. The Mg(5)-O(6) bond length is 2.02 Å. The Mg(5)-O(8) bond length is 2.22 Å. Both Mg(5)-O(1) bond lengths are 2.11 Å. Both Mg(5)-O(4) bond lengths are 2.37 Å. In the sixth Mg site, Mg(6) is bonded in a distorted trigonal planar geometry to one O(7) and two equivalent O(4) atoms. The Mg(6)-O(7) bond length is 1.95 Å. Both Mg(6)-O(4) bond lengths are 2.07 Å. In the seventh Mg site, Mg(7) is bonded to one O(8), two equivalent O(2), and two equivalent O(5) atoms to form MgO5 trigonal bipyramids that share a cornercorner with one Mg(5)O6 octahedra, corners with two equivalent Mg(8)O6 octahedra, corners with two equivalent Mg(4)O5 square pyramids, corners with two equivalent Mg(7)O5 trigonal bipyramids, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-27°. The Mg(7)-O(8) bond length is 2.14 Å. Both Mg(7)-O(2) bond lengths are 2.10 Å. Both Mg(7)-O(5) bond lengths are 2.12 Å. In the eighth Mg site, Mg(8) is bonded to one O(7), one O(9), two equivalent O(3), and two equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(8)O6 octahedra, corners with two equivalent Mg(4)O5 square pyramids, corners with two equivalent Mg(7)O5 trigonal bipyramids, edges with two equivalent Mg(1)O5 trigonal bipyramids, and edges with four equivalent Mg(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. The Mg(8)-O(7) bond length is 2.44 Å. The Mg(8)-O(9) bond length is 2.00 Å. Both Mg(8)-O(3) bond lengths are 2.12 Å. Both Mg(8)-O(5) bond lengths are 2.28 Å. In the ninth Mg site, Mg(9) is bonded in a 4-coordinate geometry to one O(1), one O(10), and two equivalent O(4) atoms. The Mg(9)-O(1) bond length is 1.92 Å. The Mg(9)-O(10) bond length is 1.95 Å. Both Mg(9)-O(4) bond lengths are 2.21 Å. In the tenth Mg site, Mg(10) is bonded to one O(11), one O(2), one O(3), and two equivalent O(5) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(4)O5 square pyramids, a cornercorner with one Mg(1)O5 trigonal bipyramid, corners with four equivalent Mg(10)O5 trigonal bipyramids, an edgeedge with one Mg(2)O6 octahedra, edges with two equivalent Mg(8)O6 octahedra, and edges with two equivalent Mg(7)O5 trigonal bipyramids. The Mg(10)-O(11) bond length is 2.01 Å. The Mg(10)-O(2) bond length is 2.17 Å. The Mg(10)-O(3) bond length is 2.16 Å. Both Mg(10)-O(5) bond lengths are 2.20 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(2), two equivalent Mg(5), and two equivalent Mg(9) atoms to form OMg5 trigonal bipyramids that share a cornercorner with one O(2)KMg5 octahedra, corners with two equivalent O(1)Mg5 trigonal bipyramids, and edges with two equivalent O(8)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one K(1), one Mg(2), two equivalent Mg(10), and two equivalent Mg(7) atoms to form OKMg5 octahedra that share corners with two equivalent O(2)KMg5 octahedra, a cornercorner with one O(1)Mg5 trigonal bipyramid, corners with two equivalent O(3)Mg5 trigonal bipyramids, edges with two equivalent O(8)Mg6 octahedra, and edges with four equivalent O(5)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to one Mg(1), two equivalent Mg(10), and two equivalent Mg(8) atoms to form OMg5 trigonal bipyramids that share corners with two equivalent O(2)KMg5 octahedra, corners with two equivalent O(3)Mg5 trigonal bipyramids, edges with two equivalent O(7)Mg6 octahedra, and edges with four equivalent O(5)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(9) atoms. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(7), one Mg(8), and two equivalent Mg(10) atoms to form distorted OMg5 trigonal bipyramids that share a cornercorner with one O(8)Mg6 octahedra, corners with four equivalent O(5)Mg5 trigonal bipyramids, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(2)KMg5 octahedra, and edges with two equivalent O(3)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent K(1), one Mg(5), and two equivalent Mg(3) atoms. In the seventh O site, O(7) is bonded to one Mg(6), one Mg(8), two equivalent Mg(1), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(3)Mg5 trigonal bipyramids, and edges with two equivalent O(5)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O site, O(8) is bonded to one Mg(5), one Mg(7), two equivalent Mg(2), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg6 octahedra, corners with two equivalent O(5)Mg5 trigonal bipyramids, edges with two equivalent O(2)KMg5 octahedra, and edges with two equivalent O(1)Mg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Mg(8), and two equivalent Mg(4) atoms. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one K(1), one Mg(1), one Mg(9), and two equivalent Mg(3) atoms. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Cs(1), one Mg(10), one Mg(2), and two equivalent Mg(4) atoms.

[CIF] data_CsKMg14O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.209 _cell_length_b 8.536 _cell_length_c 9.990 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsKMg14O15 _chemical_formula_sum 'Cs1 K1 Mg14 O15' _cell_volume 358.905 _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 Cs Cs0 1 0.000 0.500 0.605 1.0 K K1 1 0.000 0.000 0.042 1.0 Mg Mg2 1 0.000 0.500 0.033 1.0 Mg Mg3 1 0.000 0.000 0.498 1.0 Mg Mg4 1 0.500 0.757 0.003 1.0 Mg Mg5 1 0.500 0.243 0.003 1.0 Mg Mg6 1 0.500 0.742 0.504 1.0 Mg Mg7 1 0.500 0.258 0.504 1.0 Mg Mg8 1 0.500 0.000 0.726 1.0 Mg Mg9 1 0.500 0.500 0.812 1.0 Mg Mg10 1 0.500 0.000 0.290 1.0 Mg Mg11 1 0.500 0.500 0.250 1.0 Mg Mg12 1 0.000 0.786 0.769 1.0 Mg Mg13 1 0.000 0.214 0.769 1.0 Mg Mg14 1 0.000 0.745 0.281 1.0 Mg Mg15 1 0.000 0.255 0.281 1.0 O O16 1 0.000 0.000 0.709 1.0 O O17 1 0.000 0.000 0.287 1.0 O O18 1 0.000 0.500 0.229 1.0 O O19 1 0.500 0.722 0.728 1.0 O O20 1 0.500 0.278 0.728 1.0 O O21 1 0.500 0.765 0.220 1.0 O O22 1 0.500 0.235 0.220 1.0 O O23 1 0.500 0.000 0.928 1.0 O O24 1 0.500 0.500 0.007 1.0 O O25 1 0.500 0.000 0.504 1.0 O O26 1 0.500 0.500 0.450 1.0 O O27 1 0.000 0.712 0.953 1.0 O O28 1 0.000 0.288 0.953 1.0 O O29 1 0.000 0.765 0.482 1.0 O O30 1 0.000 0.235 0.482 1.0 [/CIF]

Tm2(RhGa3)3

Cmcm

orthorhombic

Tm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. Tm(1) is bonded in a 11-coordinate geometry to one Ga(1), two equivalent Ga(3), two equivalent Ga(4), and six equivalent Ga(2) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 8-coordinate geometry to two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(2) atoms. In the second Rh site, Rh(2) is bonded in a 8-coordinate geometry to two equivalent Ga(1), two equivalent Ga(3), and four equivalent Ga(2) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Tm(1), two equivalent Rh(2), two equivalent Ga(4), and four equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to three equivalent Tm(1), one Rh(2), two equivalent Rh(1), one Ga(1), one Ga(3), and one Ga(4) atom. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to two equivalent Tm(1), one Rh(2), two equivalent Rh(1), one Ga(3), two equivalent Ga(2), and two equivalent Ga(4) atoms. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to two equivalent Tm(1), two equivalent Rh(1), one Ga(1), one Ga(4), two equivalent Ga(2), and two equivalent Ga(3) atoms.

Tm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. Tm(1) is bonded in a 11-coordinate geometry to one Ga(1), two equivalent Ga(3), two equivalent Ga(4), and six equivalent Ga(2) atoms. The Tm(1)-Ga(1) bond length is 3.05 Å. Both Tm(1)-Ga(3) bond lengths are 3.00 Å. There is one shorter (3.03 Å) and one longer (3.08 Å) Tm(1)-Ga(4) bond length. There are four shorter (2.98 Å) and two longer (3.10 Å) Tm(1)-Ga(2) bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 8-coordinate geometry to two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(2) atoms. Both Rh(1)-Ga(3) bond lengths are 2.61 Å. Both Rh(1)-Ga(4) bond lengths are 2.55 Å. There are two shorter (2.54 Å) and two longer (2.59 Å) Rh(1)-Ga(2) bond lengths. In the second Rh site, Rh(2) is bonded in a 8-coordinate geometry to two equivalent Ga(1), two equivalent Ga(3), and four equivalent Ga(2) atoms. Both Rh(2)-Ga(1) bond lengths are 2.54 Å. Both Rh(2)-Ga(3) bond lengths are 2.58 Å. All Rh(2)-Ga(2) bond lengths are 2.59 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Tm(1), two equivalent Rh(2), two equivalent Ga(4), and four equivalent Ga(2) atoms. Both Ga(1)-Ga(4) bond lengths are 2.71 Å. All Ga(1)-Ga(2) bond lengths are 2.70 Å. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to three equivalent Tm(1), one Rh(2), two equivalent Rh(1), one Ga(1), one Ga(3), and one Ga(4) atom. The Ga(2)-Ga(3) bond length is 2.84 Å. The Ga(2)-Ga(4) bond length is 2.73 Å. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to two equivalent Tm(1), one Rh(2), two equivalent Rh(1), one Ga(3), two equivalent Ga(2), and two equivalent Ga(4) atoms. The Ga(3)-Ga(3) bond length is 2.79 Å. Both Ga(3)-Ga(4) bond lengths are 2.75 Å. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to two equivalent Tm(1), two equivalent Rh(1), one Ga(1), one Ga(4), two equivalent Ga(2), and two equivalent Ga(3) atoms. The Ga(4)-Ga(4) bond length is 2.69 Å.

[CIF] data_Tm2(Ga3Rh)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.444 _cell_length_b 7.444 _cell_length_c 9.432 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.758 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2(Ga3Rh)3 _chemical_formula_sum 'Tm4 Ga18 Rh6' _cell_volume 453.715 _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 Tm Tm0 1 0.998 0.670 0.250 1.0 Tm Tm1 1 0.002 0.330 0.750 1.0 Tm Tm2 1 0.670 0.998 0.250 1.0 Tm Tm3 1 0.330 0.002 0.750 1.0 Ga Ga4 1 0.128 0.128 0.250 1.0 Ga Ga5 1 0.872 0.872 0.750 1.0 Ga Ga6 1 0.001 0.335 0.079 1.0 Ga Ga7 1 0.999 0.665 0.921 1.0 Ga Ga8 1 0.999 0.665 0.579 1.0 Ga Ga9 1 0.335 0.001 0.421 1.0 Ga Ga10 1 0.001 0.335 0.421 1.0 Ga Ga11 1 0.665 0.999 0.579 1.0 Ga Ga12 1 0.665 0.999 0.921 1.0 Ga Ga13 1 0.335 0.001 0.079 1.0 Ga Ga14 1 0.334 0.334 0.568 1.0 Ga Ga15 1 0.666 0.666 0.432 1.0 Ga Ga16 1 0.666 0.666 0.068 1.0 Ga Ga17 1 0.334 0.334 0.932 1.0 Ga Ga18 1 0.337 0.546 0.250 1.0 Ga Ga19 1 0.663 0.454 0.750 1.0 Ga Ga20 1 0.546 0.337 0.250 1.0 Ga Ga21 1 0.454 0.663 0.750 1.0 Rh Rh22 1 0.672 0.328 0.000 1.0 Rh Rh23 1 0.328 0.672 0.000 1.0 Rh Rh24 1 0.328 0.672 0.500 1.0 Rh Rh25 1 0.672 0.328 0.500 1.0 Rh Rh26 1 0.000 0.000 0.000 1.0 Rh Rh27 1 0.000 0.000 0.500 1.0 [/CIF]

UMnAl

Imma

orthorhombic

UMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Imma space group. U(1) is bonded in a 14-coordinate geometry to two equivalent U(1), six equivalent Mn(1), and six equivalent Al(1) atoms. Mn(1) is bonded to six equivalent U(1), two equivalent Mn(1), and four equivalent Al(1) atoms to form distorted MnU6Mn2Al4 cuboctahedra that share corners with eight equivalent Al(1)U6Mn4Al2 cuboctahedra, corners with ten equivalent Mn(1)U6Mn2Al4 cuboctahedra, edges with six equivalent Mn(1)U6Mn2Al4 cuboctahedra, faces with six equivalent Mn(1)U6Mn2Al4 cuboctahedra, and faces with twelve equivalent Al(1)U6Mn4Al2 cuboctahedra. Al(1) is bonded to six equivalent U(1), four equivalent Mn(1), and two equivalent Al(1) atoms to form AlU6Mn4Al2 cuboctahedra that share corners with eight equivalent Mn(1)U6Mn2Al4 cuboctahedra, corners with ten equivalent Al(1)U6Mn4Al2 cuboctahedra, edges with six equivalent Al(1)U6Mn4Al2 cuboctahedra, faces with six equivalent Al(1)U6Mn4Al2 cuboctahedra, and faces with twelve equivalent Mn(1)U6Mn2Al4 cuboctahedra.

UMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Imma space group. U(1) is bonded in a 14-coordinate geometry to two equivalent U(1), six equivalent Mn(1), and six equivalent Al(1) atoms. Both U(1)-U(1) bond lengths are 2.86 Å. There are two shorter (2.74 Å) and four longer (3.13 Å) U(1)-Mn(1) bond lengths. There are four shorter (3.11 Å) and two longer (3.15 Å) U(1)-Al(1) bond lengths. Mn(1) is bonded to six equivalent U(1), two equivalent Mn(1), and four equivalent Al(1) atoms to form distorted MnU6Mn2Al4 cuboctahedra that share corners with eight equivalent Al(1)U6Mn4Al2 cuboctahedra, corners with ten equivalent Mn(1)U6Mn2Al4 cuboctahedra, edges with six equivalent Mn(1)U6Mn2Al4 cuboctahedra, faces with six equivalent Mn(1)U6Mn2Al4 cuboctahedra, and faces with twelve equivalent Al(1)U6Mn4Al2 cuboctahedra. Both Mn(1)-Mn(1) bond lengths are 2.76 Å. All Mn(1)-Al(1) bond lengths are 2.57 Å. Al(1) is bonded to six equivalent U(1), four equivalent Mn(1), and two equivalent Al(1) atoms to form AlU6Mn4Al2 cuboctahedra that share corners with eight equivalent Mn(1)U6Mn2Al4 cuboctahedra, corners with ten equivalent Al(1)U6Mn4Al2 cuboctahedra, edges with six equivalent Al(1)U6Mn4Al2 cuboctahedra, faces with six equivalent Al(1)U6Mn4Al2 cuboctahedra, and faces with twelve equivalent Mn(1)U6Mn2Al4 cuboctahedra. Both Al(1)-Al(1) bond lengths are 2.57 Å.

[CIF] data_UMnAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.145 _cell_length_b 5.145 _cell_length_c 5.145 _cell_angle_alpha 119.936 _cell_angle_beta 115.067 _cell_angle_gamma 94.433 _symmetry_Int_Tables_number 1 _chemical_formula_structural UMnAl _chemical_formula_sum 'U2 Mn2 Al2' _cell_volume 99.393 _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 U U0 1 0.412 0.162 0.250 1.0 U U1 1 0.588 0.838 0.750 1.0 Mn Mn2 1 0.500 0.500 0.000 1.0 Mn Mn3 1 0.000 0.500 0.500 1.0 Al Al4 1 0.000 0.500 0.000 1.0 Al Al5 1 0.000 0.000 0.500 1.0 [/CIF]

LiCoSiO4

Pc

monoclinic

LiCoSiO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom.

LiCoSiO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.13 Å. The Li(1)-O(4) bond length is 2.01 Å. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. The Co(1)-O(1) bond length is 1.86 Å. The Co(1)-O(2) bond length is 1.88 Å. The Co(1)-O(3) bond length is 1.84 Å. The Co(1)-O(4) bond length is 1.86 Å. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Co(1)O4 tetrahedra. The Si(1)-O(1) bond length is 1.65 Å. The Si(1)-O(2) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.65 Å. The Si(1)-O(4) bond length is 1.65 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Co(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Si(1) atom.

[CIF] data_LiCoSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.434 _cell_length_b 5.072 _cell_length_c 8.027 _cell_angle_alpha 52.257 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoSiO4 _chemical_formula_sum 'Li2 Co2 Si2 O8' _cell_volume 174.957 _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 0.156 0.261 0.735 1.0 Li Li1 1 0.844 0.261 0.235 1.0 Co Co2 1 0.681 0.007 0.990 1.0 Co Co3 1 0.319 0.007 0.490 1.0 Si Si4 1 0.180 0.754 0.237 1.0 Si Si5 1 0.820 0.754 0.737 1.0 O O6 1 0.171 0.401 0.269 1.0 O O7 1 0.720 0.673 0.957 1.0 O O8 1 0.652 0.024 0.526 1.0 O O9 1 0.099 0.908 0.699 1.0 O O10 1 0.829 0.401 0.769 1.0 O O11 1 0.280 0.673 0.457 1.0 O O12 1 0.348 0.024 0.026 1.0 O O13 1 0.901 0.908 0.199 1.0 [/CIF]

Mg5Sn

P-6m2

hexagonal

Mg5Sn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Mg(2) and three equivalent Sn(1) atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Mg(3)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg3Sn3 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg3Sn3 cuboctahedra, a faceface with one Mg(3)Mg12 cuboctahedra, and a faceface with one Mg(1)Mg3Sn3 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), three equivalent Mg(3), and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg3Sn3 cuboctahedra, corners with six equivalent Sn(1)Mg6 cuboctahedra, corners with twelve equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Mg(3)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg3Sn3 cuboctahedra, a faceface with one Sn(1)Mg6 cuboctahedra, faces with six equivalent Mg(3)Mg12 cuboctahedra, and faces with seven equivalent Mg(2)Mg12 cuboctahedra. In the third Mg site, Mg(3) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(3)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg3Sn3 cuboctahedra, edges with six equivalent Mg(3)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg3Sn3 cuboctahedra, faces with six equivalent Mg(3)Mg12 cuboctahedra, and faces with twelve equivalent Mg(2)Mg12 cuboctahedra. Sn(1) is bonded to six equivalent Mg(1) atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Sn(1)Mg6 cuboctahedra, and faces with two equivalent Mg(2)Mg12 cuboctahedra.

Mg5Sn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Mg(2) and three equivalent Sn(1) atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Mg(3)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg3Sn3 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg3Sn3 cuboctahedra, a faceface with one Mg(3)Mg12 cuboctahedra, and a faceface with one Mg(1)Mg3Sn3 cuboctahedra. All Mg(1)-Mg(2) bond lengths are 3.23 Å. All Mg(1)-Sn(1) bond lengths are 3.16 Å. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), three equivalent Mg(3), and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg3Sn3 cuboctahedra, corners with six equivalent Sn(1)Mg6 cuboctahedra, corners with twelve equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Mg(3)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg3Sn3 cuboctahedra, a faceface with one Sn(1)Mg6 cuboctahedra, faces with six equivalent Mg(3)Mg12 cuboctahedra, and faces with seven equivalent Mg(2)Mg12 cuboctahedra. All Mg(2)-Mg(3) bond lengths are 3.18 Å. All Mg(2)-Mg(2) bond lengths are 3.25 Å. In the third Mg site, Mg(3) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(3)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg3Sn3 cuboctahedra, edges with six equivalent Mg(3)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg3Sn3 cuboctahedra, faces with six equivalent Mg(3)Mg12 cuboctahedra, and faces with twelve equivalent Mg(2)Mg12 cuboctahedra. All Mg(3)-Mg(3) bond lengths are 3.25 Å. Sn(1) is bonded to six equivalent Mg(1) atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent Mg(2)Mg12 cuboctahedra, edges with six equivalent Sn(1)Mg6 cuboctahedra, and faces with two equivalent Mg(2)Mg12 cuboctahedra.

[CIF] data_Mg5Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.249 _cell_length_b 3.249 _cell_length_c 15.489 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Sn _chemical_formula_sum 'Mg5 Sn1' _cell_volume 141.560 _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 0.164 1.0 Mg Mg1 1 0.667 0.333 0.334 1.0 Mg Mg2 1 0.000 0.000 0.500 1.0 Mg Mg3 1 0.667 0.333 0.666 1.0 Mg Mg4 1 0.000 0.000 0.836 1.0 Sn Sn5 1 0.667 0.333 0.000 1.0 [/CIF]

MgBi

C2

monoclinic

MgBi crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to two equivalent Bi(1) and four equivalent Bi(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent Mg(2) and four equivalent Mg(1) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mg(2) atoms.

MgBi crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. There is one shorter (3.23 Å) and one longer (3.26 Å) Mg(1)-Bi(1) bond length. There is one shorter (3.14 Å) and one longer (3.16 Å) Mg(1)-Bi(2) bond length. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to two equivalent Bi(1) and four equivalent Bi(2) atoms. Both Mg(2)-Bi(1) bond lengths are 3.10 Å. There are two shorter (3.21 Å) and two longer (3.40 Å) Mg(2)-Bi(2) bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent Mg(2) and four equivalent Mg(1) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mg(2) atoms.

[CIF] data_MgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.776 _cell_length_b 5.776 _cell_length_c 6.020 _cell_angle_alpha 71.268 _cell_angle_beta 71.268 _cell_angle_gamma 65.090 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBi _chemical_formula_sum 'Mg3 Bi3' _cell_volume 168.440 _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 Mg Mg0 1 0.663 0.002 0.003 1.0 Mg Mg1 1 0.998 0.337 0.997 1.0 Mg Mg2 1 0.502 0.498 0.500 1.0 Bi Bi3 1 0.380 0.620 0.000 1.0 Bi Bi4 1 0.150 0.193 0.496 1.0 Bi Bi5 1 0.807 0.850 0.504 1.0 [/CIF]

Li2VO2F

P-1

triclinic

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form LiO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one Li(1)O5F octahedra, corners with four equivalent V(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share a cornercorner with one Li(1)O5F octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-11°. V(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form VO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent V(1) atoms to form OLi3V3 octahedra that share a cornercorner with one F(1)Li4V2 octahedra, corners with five equivalent O(2)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share a cornercorner with one F(2)Li6 octahedra, corners with five equivalent O(1)Li3V3 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(2) and two equivalent V(1) atoms to form FLi4V2 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(2)Li4V2 octahedra, corners with four equivalent F(1)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles are 6°.

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form LiO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one Li(1)O5F octahedra, corners with four equivalent V(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There is one shorter (2.21 Å) and one longer (2.24 Å) Li(1)-O(1) bond length. There are a spread of Li(1)-O(2) bond distances ranging from 2.12-2.16 Å. The Li(1)-F(2) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share a cornercorner with one Li(1)O5F octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.08 Å. There is one shorter (2.20 Å) and one longer (2.21 Å) Li(2)-F(1) bond length. There is one shorter (1.99 Å) and one longer (2.00 Å) Li(2)-F(2) bond length. V(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form VO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There is one shorter (1.99 Å) and one longer (2.00 Å) V(1)-O(2) bond length. There are a spread of V(1)-O(1) bond distances ranging from 2.05-2.08 Å. The V(1)-F(1) bond length is 2.14 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent V(1) atoms to form OLi3V3 octahedra that share a cornercorner with one F(1)Li4V2 octahedra, corners with five equivalent O(2)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share a cornercorner with one F(2)Li6 octahedra, corners with five equivalent O(1)Li3V3 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(2) and two equivalent V(1) atoms to form FLi4V2 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(2)Li4V2 octahedra, corners with four equivalent F(1)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles are 6°.

[CIF] data_Li2VO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.954 _cell_length_b 5.965 _cell_length_c 6.669 _cell_angle_alpha 103.036 _cell_angle_beta 102.446 _cell_angle_gamma 90.113 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VO2F _chemical_formula_sum 'Li4 V2 O4 F2' _cell_volume 111.631 _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 F F0 1 0.167 0.083 0.333 1.0 F F1 1 0.167 0.583 0.333 1.0 Li Li2 1 0.999 0.510 0.999 1.0 Li Li3 1 0.334 0.656 0.668 1.0 Li Li4 1 0.666 0.358 0.333 1.0 Li Li5 1 0.667 0.809 0.334 1.0 O O6 1 0.507 0.231 0.999 1.0 O O7 1 0.827 0.935 0.668 1.0 O O8 1 0.506 0.769 0.008 1.0 O O9 1 0.827 0.397 0.659 1.0 V V10 1 0.003 0.991 0.995 1.0 V V11 1 0.330 0.176 0.671 1.0 [/CIF]

Cs4ZrO4

P2_1/c

monoclinic

Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. In the fourth Cs site, Cs(4) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted CsO4 tetrahedra that share corners with four equivalent Zr(1)O4 tetrahedra and edges with two equivalent Cs(4)O4 tetrahedra. Zr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZrO4 tetrahedra that share corners with four equivalent Cs(4)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom to form distorted edge-sharing OCs5Zr octahedra. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and one Zr(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(4), and one Zr(1) atom.

Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Cs(1)-O(1) bond length is 3.39 Å. The Cs(1)-O(2) bond length is 3.06 Å. The Cs(1)-O(4) bond length is 3.14 Å. There is one shorter (2.94 Å) and one longer (3.33 Å) Cs(1)-O(3) bond length. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. The Cs(2)-O(1) bond length is 3.07 Å. There is one shorter (3.18 Å) and one longer (3.22 Å) Cs(2)-O(2) bond length. There is one shorter (3.03 Å) and one longer (3.17 Å) Cs(2)-O(4) bond length. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. The Cs(3)-O(1) bond length is 3.11 Å. There is one shorter (2.99 Å) and one longer (3.47 Å) Cs(3)-O(2) bond length. There is one shorter (2.90 Å) and one longer (3.01 Å) Cs(3)-O(4) bond length. In the fourth Cs site, Cs(4) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted CsO4 tetrahedra that share corners with four equivalent Zr(1)O4 tetrahedra and edges with two equivalent Cs(4)O4 tetrahedra. There is one shorter (2.94 Å) and one longer (2.99 Å) Cs(4)-O(1) bond length. There is one shorter (2.96 Å) and one longer (3.03 Å) Cs(4)-O(3) bond length. Zr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZrO4 tetrahedra that share corners with four equivalent Cs(4)O4 tetrahedra. The Zr(1)-O(1) bond length is 1.99 Å. The Zr(1)-O(2) bond length is 1.99 Å. The Zr(1)-O(3) bond length is 1.98 Å. The Zr(1)-O(4) bond length is 1.98 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom to form distorted edge-sharing OCs5Zr octahedra. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and one Zr(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(4), and one Zr(1) atom.

[CIF] data_Cs4ZrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.982 _cell_length_b 7.203 _cell_length_c 7.196 _cell_angle_alpha 66.912 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4ZrO4 _chemical_formula_sum 'Cs16 Zr4 O16' _cell_volume 952.733 _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 Cs Cs0 1 0.083 0.342 0.724 1.0 Cs Cs1 1 0.583 0.658 0.776 1.0 Cs Cs2 1 0.917 0.658 0.276 1.0 Cs Cs3 1 0.417 0.342 0.224 1.0 Cs Cs4 1 0.811 0.183 0.318 1.0 Cs Cs5 1 0.311 0.817 0.182 1.0 Cs Cs6 1 0.189 0.817 0.682 1.0 Cs Cs7 1 0.689 0.183 0.818 1.0 Cs Cs8 1 0.716 0.700 0.321 1.0 Cs Cs9 1 0.216 0.300 0.179 1.0 Cs Cs10 1 0.284 0.300 0.679 1.0 Cs Cs11 1 0.784 0.700 0.821 1.0 Cs Cs12 1 0.014 0.220 0.251 1.0 Cs Cs13 1 0.514 0.780 0.249 1.0 Cs Cs14 1 0.986 0.780 0.749 1.0 Cs Cs15 1 0.486 0.220 0.751 1.0 Zr Zr16 1 0.623 0.255 0.299 1.0 Zr Zr17 1 0.123 0.745 0.201 1.0 Zr Zr18 1 0.377 0.745 0.701 1.0 Zr Zr19 1 0.877 0.255 0.799 1.0 O O20 1 0.095 0.593 0.036 1.0 O O21 1 0.595 0.407 0.464 1.0 O O22 1 0.905 0.407 0.964 1.0 O O23 1 0.405 0.593 0.536 1.0 O O24 1 0.833 0.001 0.980 1.0 O O25 1 0.333 0.999 0.520 1.0 O O26 1 0.167 0.999 0.020 1.0 O O27 1 0.667 0.001 0.480 1.0 O O28 1 0.952 0.210 0.638 1.0 O O29 1 0.452 0.790 0.862 1.0 O O30 1 0.048 0.790 0.362 1.0 O O31 1 0.548 0.210 0.138 1.0 O O32 1 0.810 0.426 0.604 1.0 O O33 1 0.310 0.574 0.896 1.0 O O34 1 0.190 0.574 0.396 1.0 O O35 1 0.690 0.426 0.104 1.0 [/CIF]

CsDyZnTe3

Cmcm

orthorhombic

CsDyZnTe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form DyTe6 octahedra that share corners with two equivalent Dy(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Zn(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Zn(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form ZnTe4 tetrahedra that share corners with two equivalent Zn(1)Te4 tetrahedra and edges with four equivalent Dy(1)Te6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Dy(1), and one Zn(1) atom. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), and two equivalent Zn(1) atoms.

CsDyZnTe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Both Cs(1)-Te(2) bond lengths are 3.89 Å. There are four shorter (3.89 Å) and two longer (4.21 Å) Cs(1)-Te(1) bond lengths. Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form DyTe6 octahedra that share corners with two equivalent Dy(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Zn(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Both Dy(1)-Te(2) bond lengths are 3.09 Å. All Dy(1)-Te(1) bond lengths are 3.09 Å. Zn(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form ZnTe4 tetrahedra that share corners with two equivalent Zn(1)Te4 tetrahedra and edges with four equivalent Dy(1)Te6 octahedra. Both Zn(1)-Te(1) bond lengths are 2.64 Å. Both Zn(1)-Te(2) bond lengths are 2.76 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Dy(1), and one Zn(1) atom. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), and two equivalent Zn(1) atoms.

[CIF] data_CsDyZnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.810 _cell_length_b 8.810 _cell_length_c 11.713 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 150.908 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDyZnTe3 _chemical_formula_sum 'Cs2 Dy2 Zn2 Te6' _cell_volume 442.082 _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 0.254 0.746 0.750 1.0 Cs Cs1 1 0.746 0.254 0.250 1.0 Dy Dy2 1 0.000 0.000 0.000 1.0 Dy Dy3 1 0.000 0.000 0.500 1.0 Zn Zn4 1 0.538 0.462 0.750 1.0 Zn Zn5 1 0.462 0.538 0.250 1.0 Te Te6 1 0.620 0.380 0.941 1.0 Te Te7 1 0.380 0.620 0.059 1.0 Te Te8 1 0.380 0.620 0.441 1.0 Te Te9 1 0.620 0.380 0.559 1.0 Te Te10 1 0.942 0.058 0.750 1.0 Te Te11 1 0.058 0.942 0.250 1.0 [/CIF]

LiCo(CO3)2

P-1

triclinic

LiCo(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. C(1) is bonded in a 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 in a trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom.

LiCo(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Both Li(1)-O(1) bond lengths are 2.19 Å. Both Li(1)-O(2) bond lengths are 2.20 Å. Both Li(1)-O(3) bond lengths are 2.24 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Both Co(1)-O(1) bond lengths are 2.07 Å. Both Co(1)-O(2) bond lengths are 2.03 Å. Both Co(1)-O(3) bond lengths are 1.99 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.31 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom.

[CIF] data_LiCo(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.624 _cell_length_b 4.638 _cell_length_c 5.740 _cell_angle_alpha 66.209 _cell_angle_beta 66.812 _cell_angle_gamma 60.921 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCo(CO3)2 _chemical_formula_sum 'Li1 Co1 C2 O6' _cell_volume 95.379 _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 C C0 1 0.755 0.760 0.732 1.0 C C1 1 0.245 0.240 0.268 1.0 Co Co2 1 0.500 0.500 0.500 1.0 Li Li3 1 1.000 0.000 1.000 1.0 O O4 1 0.962 0.257 0.264 1.0 O O5 1 0.484 0.040 0.736 1.0 O O6 1 0.734 0.489 0.731 1.0 O O7 1 0.266 0.511 0.269 1.0 O O8 1 0.516 0.960 0.264 1.0 O O9 1 0.038 0.743 0.736 1.0 [/CIF]

Hg(BiO3)2

P4_2/mnm

tetragonal

Hg(BiO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Hg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HgO6 octahedra that share corners with eight equivalent Bi(1)O6 octahedra and edges with two equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with four equivalent Hg(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, an edgeedge with one Hg(1)O6 octahedra, and an edgeedge with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Hg(1) and two equivalent Bi(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Hg(1) and two equivalent Bi(1) atoms.

Hg(BiO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Hg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HgO6 octahedra that share corners with eight equivalent Bi(1)O6 octahedra and edges with two equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. Both Hg(1)-O(2) bond lengths are 2.23 Å. All Hg(1)-O(1) bond lengths are 2.32 Å. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with four equivalent Hg(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, an edgeedge with one Hg(1)O6 octahedra, and an edgeedge with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. Both Bi(1)-O(2) bond lengths are 2.17 Å. There are two shorter (2.12 Å) and two longer (2.15 Å) Bi(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Hg(1) and two equivalent Bi(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Hg(1) and two equivalent Bi(1) atoms.

[CIF] data_Hg(BiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.000 _cell_length_b 5.000 _cell_length_c 10.387 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg(BiO3)2 _chemical_formula_sum 'Hg2 Bi4 O12' _cell_volume 259.720 _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 Hg Hg0 1 0.000 0.000 0.000 1.0 Hg Hg1 1 0.500 0.500 0.500 1.0 Bi Bi2 1 0.000 0.000 0.332 1.0 Bi Bi3 1 0.000 0.000 0.668 1.0 Bi Bi4 1 0.500 0.500 0.168 1.0 Bi Bi5 1 0.500 0.500 0.832 1.0 O O6 1 0.200 0.800 0.823 1.0 O O7 1 0.200 0.800 0.177 1.0 O O8 1 0.184 0.816 0.500 1.0 O O9 1 0.316 0.316 0.000 1.0 O O10 1 0.300 0.300 0.323 1.0 O O11 1 0.300 0.300 0.677 1.0 O O12 1 0.700 0.700 0.323 1.0 O O13 1 0.700 0.700 0.677 1.0 O O14 1 0.684 0.684 0.000 1.0 O O15 1 0.816 0.184 0.500 1.0 O O16 1 0.800 0.200 0.177 1.0 O O17 1 0.800 0.200 0.823 1.0 [/CIF]

RbSn2Br5

I4/mcm

tetragonal

RbSn2Br5 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Sn(1) is bonded in a 4-coordinate geometry to two equivalent Br(1) and two equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to two equivalent Rb(1) and four equivalent Sn(1) atoms to form corner-sharing BrRb2Sn4 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. In the second Br site, Br(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb(1) and one Sn(1) atom.

RbSn2Br5 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Both Rb(1)-Br(2) bond lengths are 3.77 Å. All Rb(1)-Br(1) bond lengths are 3.63 Å. Sn(1) is bonded in a 4-coordinate geometry to two equivalent Br(1) and two equivalent Br(2) atoms. Both Sn(1)-Br(1) bond lengths are 2.74 Å. Both Sn(1)-Br(2) bond lengths are 3.11 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to two equivalent Rb(1) and four equivalent Sn(1) atoms to form corner-sharing BrRb2Sn4 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. In the second Br site, Br(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb(1) and one Sn(1) atom.

[CIF] data_RbSn2Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.472 _cell_length_b 8.472 _cell_length_c 9.636 _cell_angle_alpha 116.079 _cell_angle_beta 116.079 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSn2Br5 _chemical_formula_sum 'Rb2 Sn4 Br10' _cell_volume 541.793 _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 Rb Rb0 1 0.250 0.250 0.500 1.0 Rb Rb1 1 0.750 0.750 0.500 1.0 Sn Sn2 1 0.319 0.181 0.000 1.0 Sn Sn3 1 0.819 0.319 0.000 1.0 Sn Sn4 1 0.681 0.819 0.000 1.0 Sn Sn5 1 0.181 0.681 0.000 1.0 Br Br6 1 0.296 0.470 0.266 1.0 Br Br7 1 0.796 0.296 0.266 1.0 Br Br8 1 0.704 0.530 0.734 1.0 Br Br9 1 0.970 0.796 0.266 1.0 Br Br10 1 0.470 0.970 0.266 1.0 Br Br11 1 0.204 0.704 0.734 1.0 Br Br12 1 0.030 0.204 0.734 1.0 Br Br13 1 0.000 0.000 0.000 1.0 Br Br14 1 0.530 0.030 0.734 1.0 Br Br15 1 0.500 0.500 0.000 1.0 [/CIF]

UFeS3

Cmcm

orthorhombic

UFeS3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent U(1) and two equivalent Fe(1) atoms.

UFeS3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Both U(1)-S(2) bond lengths are 2.73 Å. There are four shorter (2.76 Å) and two longer (2.89 Å) U(1)-S(1) bond lengths. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Fe(1)-S(2) bond lengths are 2.28 Å. All Fe(1)-S(1) bond lengths are 2.34 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent U(1) and two equivalent Fe(1) atoms.

[CIF] data_UFeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.659 _cell_length_b 5.659 _cell_length_c 8.492 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 142.106 _symmetry_Int_Tables_number 1 _chemical_formula_structural UFeS3 _chemical_formula_sum 'U2 Fe2 S6' _cell_volume 167.010 _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 U U0 1 0.767 0.233 0.750 1.0 U U1 1 0.233 0.767 0.250 1.0 Fe Fe2 1 0.000 0.000 0.000 1.0 Fe Fe3 1 0.000 0.000 0.500 1.0 S S4 1 0.369 0.631 0.544 1.0 S S5 1 0.631 0.369 0.456 1.0 S S6 1 0.631 0.369 0.044 1.0 S S7 1 0.369 0.631 0.956 1.0 S S8 1 0.078 0.922 0.750 1.0 S S9 1 0.922 0.078 0.250 1.0 [/CIF]

Ca(NiO2)2

P3m1

trigonal

Ca(NiO2)2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(9) and three equivalent O(1) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-70°. In the second Ca site, Ca(2) is bonded to one O(2) and three equivalent O(3) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-74°. In the third Ca site, Ca(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Ni(4)O4 tetrahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(5), three equivalent O(11), and three equivalent O(7) atoms to form distorted CaO7 trigonal pyramids that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, edges with six equivalent Ni(5)O6 octahedra, and a faceface with one Ni(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-56°. In the fifth Ca site, Ca(5) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Ni(6)O4 tetrahedra, corners with three equivalent Ca(4)O7 trigonal pyramids, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. In the sixth Ca site, Ca(6) is bonded to one O(12) and three equivalent O(8) atoms to form CaO4 tetrahedra that share corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share a cornercorner with one Ca(2)O4 tetrahedra, a cornercorner with one Ni(6)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ni(4)O4 tetrahedra, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ca(5)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form NiO6 octahedra that share a cornercorner with one Ni(4)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra, a cornercorner with one Ca(4)O7 trigonal pyramid, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent Ca(6)O4 tetrahedra, corners with three equivalent Ca(4)O7 trigonal pyramids, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to one O(10) and three equivalent O(4) atoms to form NiO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the fifth Ni site, Ni(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form NiO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ni(6)O4 tetrahedra, an edgeedge with one Ca(5)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with four equivalent Ni(5)O6 octahedra, and edges with two equivalent Ca(4)O7 trigonal pyramids. In the sixth Ni site, Ni(6) is bonded to one O(6) and three equivalent O(11) atoms to form NiO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(5)O6 octahedra, and a faceface with one Ca(4)O7 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-64°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(5), and two equivalent Ni(1) atoms to form distorted OCa2Ni2 tetrahedra that share a cornercorner with one O(9)CaNi3 tetrahedra, corners with two equivalent O(1)Ca2Ni2 tetrahedra, corners with four equivalent O(4)CaNi3 trigonal pyramids, and edges with two equivalent O(1)Ca2Ni2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Ni(2) atoms to form distorted OCa2Ni2 trigonal pyramids that share corners with four equivalent O(8)CaNi3 tetrahedra, corners with two equivalent O(3)Ca2Ni2 trigonal pyramids, corners with three equivalent O(4)CaNi3 trigonal pyramids, and edges with two equivalent O(3)Ca2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ca(3), one Ni(4), and two equivalent Ni(1) atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent O(1)Ca2Ni2 tetrahedra, corners with two equivalent O(4)CaNi3 trigonal pyramids, corners with three equivalent O(3)Ca2Ni2 trigonal pyramids, and edges with two equivalent O(4)CaNi3 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ca(4) and three equivalent Ni(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ni(6) and three equivalent Ni(1) atoms. In the seventh O site, O(7) is bonded to one Ca(4), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of distorted corner and edge-sharing OCaNi3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ca(6), one Ni(3), and two equivalent Ni(2) atoms to form OCaNi3 tetrahedra that share a cornercorner with one O(12)CaNi3 tetrahedra, corners with two equivalent O(8)CaNi3 tetrahedra, corners with three equivalent O(7)CaNi3 trigonal pyramids, corners with four equivalent O(3)Ca2Ni2 trigonal pyramids, and edges with two equivalent O(8)CaNi3 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1) and three equivalent Ni(5) atoms to form distorted OCaNi3 tetrahedra that share corners with three equivalent O(1)Ca2Ni2 tetrahedra, corners with three equivalent O(12)CaNi3 tetrahedra, and edges with three equivalent O(7)CaNi3 trigonal pyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Ni(4) and three equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(5), one Ni(6), and two equivalent Ni(5) atoms. In the twelfth O site, O(12) is bonded to one Ca(6) and three equivalent Ni(5) atoms to form corner-sharing OCaNi3 tetrahedra.

Ca(NiO2)2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(9) and three equivalent O(1) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-70°. The Ca(1)-O(9) bond length is 2.30 Å. All Ca(1)-O(1) bond lengths are 2.17 Å. In the second Ca site, Ca(2) is bonded to one O(2) and three equivalent O(3) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-74°. The Ca(2)-O(2) bond length is 2.16 Å. All Ca(2)-O(3) bond lengths are 2.19 Å. In the third Ca site, Ca(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Ni(4)O4 tetrahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. All Ca(3)-O(3) bond lengths are 2.33 Å. All Ca(3)-O(4) bond lengths are 2.30 Å. In the fourth Ca site, Ca(4) is bonded to one O(5), three equivalent O(11), and three equivalent O(7) atoms to form distorted CaO7 trigonal pyramids that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, edges with six equivalent Ni(5)O6 octahedra, and a faceface with one Ni(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-56°. The Ca(4)-O(5) bond length is 2.35 Å. All Ca(4)-O(11) bond lengths are 2.81 Å. All Ca(4)-O(7) bond lengths are 2.13 Å. In the fifth Ca site, Ca(5) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Ni(6)O4 tetrahedra, corners with three equivalent Ca(4)O7 trigonal pyramids, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. All Ca(5)-O(1) bond lengths are 2.27 Å. All Ca(5)-O(11) bond lengths are 2.33 Å. In the sixth Ca site, Ca(6) is bonded to one O(12) and three equivalent O(8) atoms to form CaO4 tetrahedra that share corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. The Ca(6)-O(12) bond length is 2.20 Å. All Ca(6)-O(8) bond lengths are 2.23 Å. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share a cornercorner with one Ca(2)O4 tetrahedra, a cornercorner with one Ni(6)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ni(4)O4 tetrahedra, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ca(5)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The Ni(1)-O(2) bond length is 2.07 Å. The Ni(1)-O(6) bond length is 2.26 Å. Both Ni(1)-O(1) bond lengths are 1.90 Å. Both Ni(1)-O(4) bond lengths are 1.99 Å. In the second Ni site, Ni(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form NiO6 octahedra that share a cornercorner with one Ni(4)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra, a cornercorner with one Ca(4)O7 trigonal pyramid, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The Ni(2)-O(10) bond length is 2.27 Å. The Ni(2)-O(5) bond length is 2.11 Å. Both Ni(2)-O(3) bond lengths are 1.90 Å. Both Ni(2)-O(8) bond lengths are 1.93 Å. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent Ca(6)O4 tetrahedra, corners with three equivalent Ca(4)O7 trigonal pyramids, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. All Ni(3)-O(7) bond lengths are 1.83 Å. All Ni(3)-O(8) bond lengths are 1.92 Å. In the fourth Ni site, Ni(4) is bonded to one O(10) and three equivalent O(4) atoms to form NiO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. The Ni(4)-O(10) bond length is 2.12 Å. All Ni(4)-O(4) bond lengths are 2.02 Å. In the fifth Ni site, Ni(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form NiO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ni(6)O4 tetrahedra, an edgeedge with one Ca(5)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with four equivalent Ni(5)O6 octahedra, and edges with two equivalent Ca(4)O7 trigonal pyramids. The Ni(5)-O(12) bond length is 2.01 Å. The Ni(5)-O(9) bond length is 1.98 Å. Both Ni(5)-O(11) bond lengths are 2.12 Å. Both Ni(5)-O(7) bond lengths are 2.07 Å. In the sixth Ni site, Ni(6) is bonded to one O(6) and three equivalent O(11) atoms to form NiO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(5)O6 octahedra, and a faceface with one Ca(4)O7 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-64°. The Ni(6)-O(6) bond length is 1.84 Å. All Ni(6)-O(11) bond lengths are 1.89 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(5), and two equivalent Ni(1) atoms to form distorted OCa2Ni2 tetrahedra that share a cornercorner with one O(9)CaNi3 tetrahedra, corners with two equivalent O(1)Ca2Ni2 tetrahedra, corners with four equivalent O(4)CaNi3 trigonal pyramids, and edges with two equivalent O(1)Ca2Ni2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Ni(2) atoms to form distorted OCa2Ni2 trigonal pyramids that share corners with four equivalent O(8)CaNi3 tetrahedra, corners with two equivalent O(3)Ca2Ni2 trigonal pyramids, corners with three equivalent O(4)CaNi3 trigonal pyramids, and edges with two equivalent O(3)Ca2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ca(3), one Ni(4), and two equivalent Ni(1) atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent O(1)Ca2Ni2 tetrahedra, corners with two equivalent O(4)CaNi3 trigonal pyramids, corners with three equivalent O(3)Ca2Ni2 trigonal pyramids, and edges with two equivalent O(4)CaNi3 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ca(4) and three equivalent Ni(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ni(6) and three equivalent Ni(1) atoms. In the seventh O site, O(7) is bonded to one Ca(4), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of distorted corner and edge-sharing OCaNi3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Ca(6), one Ni(3), and two equivalent Ni(2) atoms to form OCaNi3 tetrahedra that share a cornercorner with one O(12)CaNi3 tetrahedra, corners with two equivalent O(8)CaNi3 tetrahedra, corners with three equivalent O(7)CaNi3 trigonal pyramids, corners with four equivalent O(3)Ca2Ni2 trigonal pyramids, and edges with two equivalent O(8)CaNi3 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1) and three equivalent Ni(5) atoms to form distorted OCaNi3 tetrahedra that share corners with three equivalent O(1)Ca2Ni2 tetrahedra, corners with three equivalent O(12)CaNi3 tetrahedra, and edges with three equivalent O(7)CaNi3 trigonal pyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Ni(4) and three equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(5), one Ni(6), and two equivalent Ni(5) atoms. In the twelfth O site, O(12) is bonded to one Ca(6) and three equivalent Ni(5) atoms to form corner-sharing OCaNi3 tetrahedra.

[CIF] data_Ca(NiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.142 _cell_length_b 6.142 _cell_length_c 14.995 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(NiO2)2 _chemical_formula_sum 'Ca6 Ni12 O24' _cell_volume 489.828 _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 Ca Ca0 1 0.333 0.667 0.047 1.0 Ca Ca1 1 0.000 0.000 0.386 1.0 Ca Ca2 1 0.667 0.333 0.336 1.0 Ca Ca3 1 0.667 0.333 0.745 1.0 Ca Ca4 1 0.000 0.000 0.989 1.0 Ca Ca5 1 0.000 0.000 0.626 1.0 Ni Ni6 1 0.325 0.162 0.166 1.0 Ni Ni7 1 0.838 0.675 0.166 1.0 Ni Ni8 1 0.996 0.498 0.511 1.0 Ni Ni9 1 0.838 0.162 0.166 1.0 Ni Ni10 1 0.502 0.004 0.511 1.0 Ni Ni11 1 0.333 0.667 0.662 1.0 Ni Ni12 1 0.333 0.667 0.277 1.0 Ni Ni13 1 0.655 0.827 0.827 1.0 Ni Ni14 1 0.502 0.498 0.511 1.0 Ni Ni15 1 0.173 0.345 0.827 1.0 Ni Ni16 1 0.173 0.827 0.827 1.0 Ni Ni17 1 0.667 0.333 0.953 1.0 O O18 1 0.712 0.856 0.101 1.0 O O19 1 0.000 0.000 0.242 1.0 O O20 1 0.144 0.288 0.101 1.0 O O21 1 0.144 0.856 0.101 1.0 O O22 1 0.370 0.185 0.451 1.0 O O23 1 0.511 0.489 0.230 1.0 O O24 1 0.667 0.333 0.589 1.0 O O25 1 0.511 0.023 0.230 1.0 O O26 1 0.667 0.333 0.076 1.0 O O27 1 0.815 0.630 0.451 1.0 O O28 1 0.815 0.185 0.451 1.0 O O29 1 0.977 0.489 0.230 1.0 O O30 1 0.067 0.533 0.738 1.0 O O31 1 0.198 0.802 0.577 1.0 O O32 1 0.198 0.396 0.577 1.0 O O33 1 0.333 0.667 0.893 1.0 O O34 1 0.333 0.667 0.418 1.0 O O35 1 0.467 0.933 0.738 1.0 O O36 1 0.467 0.533 0.738 1.0 O O37 1 0.604 0.802 0.577 1.0 O O38 1 0.825 0.175 0.896 1.0 O O39 1 0.825 0.649 0.896 1.0 O O40 1 0.000 0.000 0.773 1.0 O O41 1 0.351 0.175 0.896 1.0 [/CIF]

NaZnO3

P4_2/mbc

tetragonal

NaZnO3 crystallizes in the tetragonal P4_2/mbc space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. Zn(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Zn(1), and two equivalent O(3) atoms. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent Zn(1) atoms. In the third O site, O(2) is bonded to three equivalent Na(1) and one Zn(1) atom to form corner-sharing ONa3Zn tetrahedra.

NaZnO3 crystallizes in the tetragonal P4_2/mbc space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. The Na(1)-O(1) bond length is 2.76 Å. The Na(1)-O(3) bond length is 2.54 Å. There is one shorter (2.29 Å) and two longer (2.30 Å) Na(1)-O(2) bond lengths. Zn(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. The Zn(1)-O(2) bond length is 1.93 Å. The Zn(1)-O(3) bond length is 2.08 Å. There are two shorter (1.89 Å) and one longer (2.07 Å) Zn(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Zn(1), and two equivalent O(3) atoms. Both O(3)-O(3) bond lengths are 1.86 Å. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent Zn(1) atoms. In the third O site, O(2) is bonded to three equivalent Na(1) and one Zn(1) atom to form corner-sharing ONa3Zn tetrahedra.

[CIF] data_NaZnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.781 _cell_length_b 12.781 _cell_length_c 3.590 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnO3 _chemical_formula_sum 'Na8 Zn8 O24' _cell_volume 586.523 _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 Na Na0 1 0.143 0.139 0.500 1.0 Na Na1 1 0.861 0.143 0.000 1.0 Na Na2 1 0.643 0.361 0.500 1.0 Na Na3 1 0.639 0.643 0.000 1.0 Na Na4 1 0.857 0.861 0.500 1.0 Na Na5 1 0.139 0.857 0.000 1.0 Na Na6 1 0.357 0.639 0.500 1.0 Na Na7 1 0.361 0.357 0.000 1.0 Zn Zn8 1 0.472 0.173 0.500 1.0 Zn Zn9 1 0.827 0.472 0.000 1.0 Zn Zn10 1 0.972 0.327 0.500 1.0 Zn Zn11 1 0.673 0.972 0.000 1.0 Zn Zn12 1 0.528 0.827 0.500 1.0 Zn Zn13 1 0.173 0.528 0.000 1.0 Zn Zn14 1 0.028 0.673 0.500 1.0 Zn Zn15 1 0.327 0.028 0.000 1.0 O O16 1 0.347 0.069 0.500 1.0 O O17 1 0.931 0.347 0.000 1.0 O O18 1 0.847 0.431 0.500 1.0 O O19 1 0.569 0.847 0.000 1.0 O O20 1 0.653 0.931 0.500 1.0 O O21 1 0.069 0.653 0.000 1.0 O O22 1 0.153 0.569 0.500 1.0 O O23 1 0.431 0.153 0.000 1.0 O O24 1 0.468 0.324 0.500 1.0 O O25 1 0.676 0.468 0.000 1.0 O O26 1 0.968 0.176 0.500 1.0 O O27 1 0.824 0.968 0.000 1.0 O O28 1 0.532 0.676 0.500 1.0 O O29 1 0.324 0.532 0.000 1.0 O O30 1 0.032 0.824 0.500 1.0 O O31 1 0.176 0.032 0.000 1.0 O O32 1 0.135 0.338 0.500 1.0 O O33 1 0.662 0.135 0.000 1.0 O O34 1 0.635 0.162 0.500 1.0 O O35 1 0.838 0.635 0.000 1.0 O O36 1 0.865 0.662 0.500 1.0 O O37 1 0.338 0.865 0.000 1.0 O O38 1 0.365 0.838 0.500 1.0 O O39 1 0.162 0.365 0.000 1.0 [/CIF]

VCr3O8

C2/m

monoclinic

VCr3O8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Cr(1), and one Cr(2) atom.

VCr3O8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. Both V(1)-O(2) bond lengths are 1.91 Å. All V(1)-O(3) bond lengths are 1.90 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. Both Cr(1)-O(1) bond lengths are 2.00 Å. All Cr(1)-O(3) bond lengths are 2.03 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both Cr(2)-O(1) bond lengths are 1.92 Å. Both Cr(2)-O(2) bond lengths are 1.99 Å. Both Cr(2)-O(3) bond lengths are 1.95 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Cr(1), and one Cr(2) atom.

[CIF] data_VCr3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.816 _cell_length_b 5.822 _cell_length_c 5.949 _cell_angle_alpha 61.259 _cell_angle_beta 61.289 _cell_angle_gamma 60.887 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr3O8 _chemical_formula_sum 'V1 Cr3 O8' _cell_volume 146.110 _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 0.500 0.500 0.500 1.0 Cr Cr1 1 0.500 0.500 1.000 1.0 Cr Cr2 1 1.000 0.500 0.500 1.0 Cr Cr3 1 0.500 0.000 0.500 1.0 O O4 1 0.737 0.737 0.718 1.0 O O5 1 0.271 0.272 0.703 1.0 O O6 1 0.266 0.699 0.280 1.0 O O7 1 0.699 0.267 0.280 1.0 O O8 1 0.734 0.301 0.720 1.0 O O9 1 0.301 0.733 0.720 1.0 O O10 1 0.263 0.263 0.282 1.0 O O11 1 0.729 0.728 0.296 1.0 [/CIF]

Nb12Br17F13

P1

triclinic

Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Br(13), one Br(15), one Br(5), one F(1), and one F(2) atom. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Br(16), one Br(6), one F(1), one F(13), and one F(6) atom. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Br(17), one Br(7), one Br(8), one F(3), and one F(4) atom. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one Br(11), one Br(15), one Br(9), one F(3), and one F(5) atom. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Br(10), one Br(12), one Br(16), one F(4), and one F(5) atom. In the seventh Nb site, Nb(7) is bonded in a 5-coordinate geometry to one Br(2), one Br(7), one Br(9), one F(8), and one F(9) atom. In the eighth Nb site, Nb(8) is bonded in a 5-coordinate geometry to one Br(10), one Br(3), one Br(8), one F(10), and one F(8) atom. In the ninth Nb site, Nb(9) is bonded in a 5-coordinate geometry to one Br(1), one Br(11), one Br(12), one F(10), and one F(9) atom. In the tenth Nb site, Nb(10) is bonded in a 5-coordinate geometry to one Br(13), one Br(2), one Br(4), one F(12), and one F(7) atom. In the eleventh Nb site, Nb(11) is bonded in a 5-coordinate geometry to one Br(14), one Br(3), one Br(6), one F(11), and one F(12) atom. In the twelfth Nb site, Nb(12) is bonded in a 3-coordinate geometry to one Br(1), one Br(5), one F(11), one F(13), and one F(7) atom. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Nb(12) and one Nb(9) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Nb(10) and one Nb(7) atom. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to one Nb(11) and one Nb(8) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(10) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(12) and one Nb(2) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Nb(11) and one Nb(3) atom. In the seventh Br site, Br(7) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(7) atom. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(8) atom. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(7) atom. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(8) atom. In the eleventh Br site, Br(11) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(9) atom. In the twelfth Br site, Br(12) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(9) atom. In the thirteenth Br site, Br(13) is bonded in a 2-coordinate geometry to one Nb(10) and one Nb(2) atom. In the fourteenth Br site, Br(14) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(11) atom. In the fifteenth Br site, Br(15) is bonded in a bent 120 degrees geometry to one Nb(2) and one Nb(5) atom. In the sixteenth Br site, Br(16) is bonded in a bent 120 degrees geometry to one Nb(3) and one Nb(6) atom. In the seventeenth Br site, Br(17) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(4) atom. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(2) and one Nb(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Nb(4) and one Nb(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Nb(4) and one Nb(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Nb(5) and one Nb(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in an L-shaped geometry to one Nb(10) and one Nb(12) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Nb(7) and one Nb(8) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one Nb(7) and one Nb(9) atom. In the tenth F site, F(10) is bonded in an L-shaped geometry to one Nb(8) and one Nb(9) atom. In the eleventh F site, F(11) is bonded in an L-shaped geometry to one Nb(11) and one Nb(12) atom. In the twelfth F site, F(12) is bonded in an L-shaped geometry to one Nb(10) and one Nb(11) atom. In the thirteenth F site, F(13) is bonded in an L-shaped geometry to one Nb(12) and one Nb(3) atom.

Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. The Nb(1)-Br(14) bond length is 2.61 Å. The Nb(1)-Br(17) bond length is 2.74 Å. The Nb(1)-Br(4) bond length is 2.59 Å. The Nb(1)-F(2) bond length is 2.08 Å. The Nb(1)-F(6) bond length is 2.10 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Br(13), one Br(15), one Br(5), one F(1), and one F(2) atom. The Nb(2)-Br(13) bond length is 2.60 Å. The Nb(2)-Br(15) bond length is 2.75 Å. The Nb(2)-Br(5) bond length is 2.60 Å. The Nb(2)-F(1) bond length is 2.09 Å. The Nb(2)-F(2) bond length is 2.08 Å. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Br(16), one Br(6), one F(1), one F(13), and one F(6) atom. The Nb(3)-Br(16) bond length is 2.74 Å. The Nb(3)-Br(6) bond length is 2.59 Å. The Nb(3)-F(1) bond length is 2.08 Å. The Nb(3)-F(13) bond length is 2.09 Å. The Nb(3)-F(6) bond length is 2.07 Å. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Br(17), one Br(7), one Br(8), one F(3), and one F(4) atom. The Nb(4)-Br(17) bond length is 2.74 Å. The Nb(4)-Br(7) bond length is 2.61 Å. The Nb(4)-Br(8) bond length is 2.60 Å. The Nb(4)-F(3) bond length is 2.09 Å. The Nb(4)-F(4) bond length is 2.08 Å. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one Br(11), one Br(15), one Br(9), one F(3), and one F(5) atom. The Nb(5)-Br(11) bond length is 2.61 Å. The Nb(5)-Br(15) bond length is 2.75 Å. The Nb(5)-Br(9) bond length is 2.59 Å. The Nb(5)-F(3) bond length is 2.08 Å. The Nb(5)-F(5) bond length is 2.08 Å. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Br(10), one Br(12), one Br(16), one F(4), and one F(5) atom. The Nb(6)-Br(10) bond length is 2.60 Å. The Nb(6)-Br(12) bond length is 2.60 Å. The Nb(6)-Br(16) bond length is 2.77 Å. The Nb(6)-F(4) bond length is 2.09 Å. The Nb(6)-F(5) bond length is 2.08 Å. In the seventh Nb site, Nb(7) is bonded in a 5-coordinate geometry to one Br(2), one Br(7), one Br(9), one F(8), and one F(9) atom. The Nb(7)-Br(2) bond length is 2.73 Å. The Nb(7)-Br(7) bond length is 2.59 Å. The Nb(7)-Br(9) bond length is 2.61 Å. The Nb(7)-F(8) bond length is 2.08 Å. The Nb(7)-F(9) bond length is 2.08 Å. In the eighth Nb site, Nb(8) is bonded in a 5-coordinate geometry to one Br(10), one Br(3), one Br(8), one F(10), and one F(8) atom. The Nb(8)-Br(10) bond length is 2.60 Å. The Nb(8)-Br(3) bond length is 2.74 Å. The Nb(8)-Br(8) bond length is 2.60 Å. The Nb(8)-F(10) bond length is 2.08 Å. The Nb(8)-F(8) bond length is 2.09 Å. In the ninth Nb site, Nb(9) is bonded in a 5-coordinate geometry to one Br(1), one Br(11), one Br(12), one F(10), and one F(9) atom. The Nb(9)-Br(1) bond length is 2.74 Å. The Nb(9)-Br(11) bond length is 2.60 Å. The Nb(9)-Br(12) bond length is 2.61 Å. The Nb(9)-F(10) bond length is 2.08 Å. The Nb(9)-F(9) bond length is 2.08 Å. In the tenth Nb site, Nb(10) is bonded in a 5-coordinate geometry to one Br(13), one Br(2), one Br(4), one F(12), and one F(7) atom. The Nb(10)-Br(13) bond length is 2.60 Å. The Nb(10)-Br(2) bond length is 2.74 Å. The Nb(10)-Br(4) bond length is 2.61 Å. The Nb(10)-F(12) bond length is 2.09 Å. The Nb(10)-F(7) bond length is 2.10 Å. In the eleventh Nb site, Nb(11) is bonded in a 5-coordinate geometry to one Br(14), one Br(3), one Br(6), one F(11), and one F(12) atom. The Nb(11)-Br(14) bond length is 2.59 Å. The Nb(11)-Br(3) bond length is 2.75 Å. The Nb(11)-Br(6) bond length is 2.61 Å. The Nb(11)-F(11) bond length is 2.09 Å. The Nb(11)-F(12) bond length is 2.08 Å. In the twelfth Nb site, Nb(12) is bonded in a 3-coordinate geometry to one Br(1), one Br(5), one F(11), one F(13), and one F(7) atom. The Nb(12)-Br(1) bond length is 2.74 Å. The Nb(12)-Br(5) bond length is 2.60 Å. The Nb(12)-F(11) bond length is 2.07 Å. The Nb(12)-F(13) bond length is 2.09 Å. The Nb(12)-F(7) bond length is 2.08 Å. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Nb(12) and one Nb(9) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Nb(10) and one Nb(7) atom. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to one Nb(11) and one Nb(8) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(10) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(12) and one Nb(2) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Nb(11) and one Nb(3) atom. In the seventh Br site, Br(7) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(7) atom. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(8) atom. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(7) atom. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(8) atom. In the eleventh Br site, Br(11) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(9) atom. In the twelfth Br site, Br(12) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(9) atom. In the thirteenth Br site, Br(13) is bonded in a 2-coordinate geometry to one Nb(10) and one Nb(2) atom. In the fourteenth Br site, Br(14) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(11) atom. In the fifteenth Br site, Br(15) is bonded in a bent 120 degrees geometry to one Nb(2) and one Nb(5) atom. In the sixteenth Br site, Br(16) is bonded in a bent 120 degrees geometry to one Nb(3) and one Nb(6) atom. In the seventeenth Br site, Br(17) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(4) atom. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(2) and one Nb(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Nb(4) and one Nb(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Nb(4) and one Nb(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Nb(5) and one Nb(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in an L-shaped geometry to one Nb(10) and one Nb(12) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Nb(7) and one Nb(8) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one Nb(7) and one Nb(9) atom. In the tenth F site, F(10) is bonded in an L-shaped geometry to one Nb(8) and one Nb(9) atom. In the eleventh F site, F(11) is bonded in an L-shaped geometry to one Nb(11) and one Nb(12) atom. In the twelfth F site, F(12) is bonded in an L-shaped geometry to one Nb(10) and one Nb(11) atom. In the thirteenth F site, F(13) is bonded in an L-shaped geometry to one Nb(12) and one Nb(3) atom.

[CIF] data_Nb12Br17F13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.766 _cell_length_b 9.847 _cell_length_c 13.179 _cell_angle_alpha 90.424 _cell_angle_beta 111.032 _cell_angle_gamma 119.949 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb12Br17F13 _chemical_formula_sum 'Nb12 Br17 F13' _cell_volume 997.362 _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 Nb Nb0 1 0.882 0.880 0.102 1.0 Nb Nb1 1 0.216 0.998 0.101 1.0 Nb Nb2 1 0.095 0.209 0.100 1.0 Nb Nb3 1 0.901 0.616 0.398 1.0 Nb Nb4 1 0.783 0.284 0.399 1.0 Nb Nb5 1 0.116 0.498 0.397 1.0 Nb Nb6 1 0.884 0.502 0.601 1.0 Nb Nb7 1 0.218 0.716 0.600 1.0 Nb Nb8 1 0.100 0.385 0.601 1.0 Nb Nb9 1 0.901 0.783 0.899 1.0 Nb Nb10 1 0.777 0.992 0.900 1.0 Nb Nb11 1 0.112 0.115 0.902 1.0 Br Br12 1 0.255 0.269 0.760 1.0 Br Br13 1 0.748 0.500 0.750 1.0 Br Br14 1 0.498 0.995 0.751 1.0 Br Br15 1 0.731 0.583 0.001 1.0 Br Br16 1 0.416 0.155 0.002 1.0 Br Br17 1 0.856 0.268 0.997 1.0 Br Br18 1 0.730 0.646 0.500 1.0 Br Br19 1 0.146 0.914 0.500 1.0 Br Br20 1 0.584 0.232 0.501 1.0 Br Br21 1 0.416 0.768 0.497 1.0 Br Br22 1 0.856 0.087 0.501 1.0 Br Br23 1 0.271 0.355 0.499 1.0 Br Br24 1 0.148 0.731 0.998 1.0 Br Br25 1 0.582 0.851 0.003 1.0 Br Br26 1 0.501 0.002 0.250 1.0 Br Br27 1 0.250 0.497 0.244 1.0 Br Br28 1 0.749 0.748 0.252 1.0 F F29 1 0.315 0.215 0.206 1.0 F F30 1 0.105 0.889 0.210 1.0 F F31 1 0.683 0.398 0.291 1.0 F F32 1 0.009 0.608 0.290 1.0 F F33 1 0.895 0.284 0.290 1.0 F F34 1 0.989 0.100 0.209 1.0 F F35 1 0.012 0.903 0.792 1.0 F F36 1 0.105 0.716 0.708 1.0 F F37 1 0.989 0.392 0.708 1.0 F F38 1 0.318 0.603 0.707 1.0 F F39 1 0.893 0.110 0.795 1.0 F F40 1 0.682 0.780 0.791 1.0 F F41 1 0.219 0.340 0.001 1.0 [/CIF]

ScRu2Sn

Fm-3m

cubic

ScRu2Sn 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 Ru(1) and six equivalent Sn(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a distorted body-centered cubic geometry to six equivalent Sc(1) and eight equivalent Ru(1) atoms.

ScRu2Sn 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 Ru(1) and six equivalent Sn(1) atoms. All Sc(1)-Ru(1) bond lengths are 2.77 Å. All Sc(1)-Sn(1) bond lengths are 3.20 Å. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent Sn(1) atoms. All Ru(1)-Sn(1) bond lengths are 2.77 Å. Sn(1) is bonded in a distorted body-centered cubic geometry to six equivalent Sc(1) and eight equivalent Ru(1) atoms.

[CIF] data_ScSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.520 _cell_length_b 4.520 _cell_length_c 4.520 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnRu2 _chemical_formula_sum 'Sc1 Sn1 Ru2' _cell_volume 65.286 _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 0.250 0.250 0.250 1.0 Sn Sn1 1 0.750 0.750 0.750 1.0 Ru Ru2 1 0.000 0.000 0.000 1.0 Ru Ru3 1 0.500 0.500 0.500 1.0 [/CIF]

Gd2WO6

P2_12_12_1

orthorhombic

Gd2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Gd site, Gd(2) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted GdO7 hexagonal pyramids that share corners with three equivalent W(1)O6 octahedra, edges with two equivalent Gd(2)O7 hexagonal pyramids, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. W(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 WO6 octahedra that share corners with three equivalent Gd(2)O7 hexagonal pyramids and edges with two equivalent Gd(2)O7 hexagonal pyramids. There are six inequivalent O sites. In the first O site, O(6) is bonded in a trigonal non-coplanar geometry to two equivalent Gd(1) and one W(1) atom. In the second O site, O(1) is bonded to one Gd(1), two equivalent Gd(2), and one W(1) atom to form a mixture of corner and edge-sharing OGd3W tetrahedra. In the third O site, O(2) is bonded to one Gd(1), two equivalent Gd(2), and one W(1) atom to form a mixture of distorted corner and edge-sharing OGd3W tetrahedra. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one W(1) atom. In the sixth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one W(1) atom.

Gd2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Gd(1)-O(1) bond length is 2.32 Å. The Gd(1)-O(2) bond length is 2.60 Å. The Gd(1)-O(3) bond length is 2.44 Å. The Gd(1)-O(4) bond length is 2.34 Å. The Gd(1)-O(5) bond length is 2.35 Å. There is one shorter (2.26 Å) and one longer (2.28 Å) Gd(1)-O(6) bond length. In the second Gd site, Gd(2) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted GdO7 hexagonal pyramids that share corners with three equivalent W(1)O6 octahedra, edges with two equivalent Gd(2)O7 hexagonal pyramids, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. The Gd(2)-O(3) bond length is 2.36 Å. The Gd(2)-O(4) bond length is 2.36 Å. The Gd(2)-O(5) bond length is 2.33 Å. There is one shorter (2.36 Å) and one longer (2.42 Å) Gd(2)-O(1) bond length. There is one shorter (2.33 Å) and one longer (2.42 Å) Gd(2)-O(2) bond length. W(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 WO6 octahedra that share corners with three equivalent Gd(2)O7 hexagonal pyramids and edges with two equivalent Gd(2)O7 hexagonal pyramids. The W(1)-O(1) bond length is 2.01 Å. The W(1)-O(2) bond length is 1.96 Å. The W(1)-O(3) bond length is 1.91 Å. The W(1)-O(4) bond length is 1.89 Å. The W(1)-O(5) bond length is 1.86 Å. The W(1)-O(6) bond length is 1.94 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a trigonal non-coplanar geometry to two equivalent Gd(1) and one W(1) atom. In the second O site, O(1) is bonded to one Gd(1), two equivalent Gd(2), and one W(1) atom to form a mixture of corner and edge-sharing OGd3W tetrahedra. In the third O site, O(2) is bonded to one Gd(1), two equivalent Gd(2), and one W(1) atom to form a mixture of distorted corner and edge-sharing OGd3W tetrahedra. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one W(1) atom. In the sixth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one W(1) atom.

[CIF] data_Gd2WO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.292 _cell_length_b 9.163 _cell_length_c 10.024 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2WO6 _chemical_formula_sum 'Gd8 W4 O24' _cell_volume 486.083 _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 Gd Gd0 1 0.479 0.604 0.535 1.0 Gd Gd1 1 0.979 0.896 0.465 1.0 Gd Gd2 1 0.521 0.104 0.965 1.0 Gd Gd3 1 0.021 0.396 0.035 1.0 Gd Gd4 1 0.965 0.781 0.870 1.0 Gd Gd5 1 0.465 0.719 0.130 1.0 Gd Gd6 1 0.035 0.281 0.630 1.0 Gd Gd7 1 0.535 0.219 0.370 1.0 W W8 1 0.460 0.996 0.651 1.0 W W9 1 0.960 0.504 0.349 1.0 W W10 1 0.540 0.496 0.849 1.0 W W11 1 0.040 0.004 0.151 1.0 O O12 1 0.251 0.090 0.508 1.0 O O13 1 0.751 0.410 0.492 1.0 O O14 1 0.749 0.590 0.992 1.0 O O15 1 0.249 0.910 0.008 1.0 O O16 1 0.727 0.112 0.567 1.0 O O17 1 0.227 0.388 0.433 1.0 O O18 1 0.273 0.612 0.933 1.0 O O19 1 0.773 0.888 0.067 1.0 O O20 1 0.186 0.863 0.680 1.0 O O21 1 0.686 0.637 0.320 1.0 O O22 1 0.814 0.363 0.820 1.0 O O23 1 0.314 0.137 0.180 1.0 O O24 1 0.190 0.861 0.262 1.0 O O25 1 0.690 0.639 0.738 1.0 O O26 1 0.810 0.361 0.238 1.0 O O27 1 0.310 0.139 0.762 1.0 O O28 1 0.827 0.048 0.293 1.0 O O29 1 0.327 0.452 0.707 1.0 O O30 1 0.173 0.548 0.207 1.0 O O31 1 0.673 0.952 0.793 1.0 O O32 1 0.922 0.154 0.029 1.0 O O33 1 0.422 0.346 0.971 1.0 O O34 1 0.078 0.654 0.471 1.0 O O35 1 0.578 0.846 0.529 1.0 [/CIF]

Na2LaTaSi2SO12

Cc

monoclinic

Na2LaTaSi2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(7), and one O(8) atom. La(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form LaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-38°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one La(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one La(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one La(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one La(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one La(1) and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ta(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Ta(1), and one Si(2) atom.

Na2LaTaSi2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Na(1)-O(10) bond length is 2.48 Å. The Na(1)-O(12) bond length is 2.91 Å. The Na(1)-O(4) bond length is 2.91 Å. The Na(1)-O(6) bond length is 2.97 Å. The Na(1)-O(7) bond length is 2.29 Å. The Na(1)-O(8) bond length is 2.55 Å. There is one shorter (2.56 Å) and one longer (2.99 Å) Na(1)-O(2) bond length. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(7), and one O(8) atom. The Na(2)-O(10) bond length is 2.70 Å. The Na(2)-O(11) bond length is 2.61 Å. The Na(2)-O(12) bond length is 2.51 Å. The Na(2)-O(7) bond length is 2.50 Å. The Na(2)-O(8) bond length is 2.93 Å. La(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form LaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The La(1)-O(1) bond length is 2.42 Å. The La(1)-O(2) bond length is 2.24 Å. The La(1)-O(3) bond length is 2.17 Å. The La(1)-O(7) bond length is 2.41 Å. The La(1)-O(8) bond length is 2.25 Å. The La(1)-O(9) bond length is 2.48 Å. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The Ta(1)-O(10) bond length is 2.16 Å. The Ta(1)-O(11) bond length is 1.99 Å. The Ta(1)-O(12) bond length is 2.00 Å. The Ta(1)-O(4) bond length is 1.98 Å. The Ta(1)-O(5) bond length is 1.97 Å. The Ta(1)-O(6) bond length is 2.25 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-38°. The Si(1)-O(11) bond length is 1.68 Å. The Si(1)-O(2) bond length is 1.60 Å. The Si(1)-O(5) bond length is 1.74 Å. The Si(1)-O(8) bond length is 1.61 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. The Si(2)-O(12) bond length is 1.71 Å. The Si(2)-O(3) bond length is 1.58 Å. The Si(2)-O(4) bond length is 1.73 Å. The Si(2)-O(7) bond length is 1.61 Å. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. The S(1)-O(1) bond length is 1.46 Å. The S(1)-O(10) bond length is 1.54 Å. The S(1)-O(6) bond length is 1.51 Å. The S(1)-O(9) bond length is 1.45 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one La(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one La(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one La(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one La(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one La(1) and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ta(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Ta(1), and one Si(2) atom.

[CIF] data_Na2LaTaSi2SO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.267 _cell_length_b 9.342 _cell_length_c 9.342 _cell_angle_alpha 61.410 _cell_angle_beta 61.197 _cell_angle_gamma 61.197 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LaTaSi2SO12 _chemical_formula_sum 'Na4 La2 Ta2 Si4 S2 O24' _cell_volume 588.235 _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 0.058 0.659 0.651 1.0 La La1 1 0.558 0.151 0.159 1.0 Na Na2 1 0.745 0.383 0.776 1.0 Na Na3 1 0.245 0.276 0.883 1.0 Na Na4 1 0.497 0.474 0.493 1.0 Na Na5 1 0.997 0.993 0.974 1.0 O O6 1 0.908 0.698 0.476 1.0 O O7 1 0.933 0.475 0.888 1.0 O O8 1 0.919 0.910 0.687 1.0 O O9 1 0.433 0.388 0.975 1.0 O O10 1 0.408 0.976 0.198 1.0 O O11 1 0.419 0.187 0.410 1.0 O O12 1 0.071 0.279 0.510 1.0 O O13 1 0.093 0.487 0.154 1.0 O O14 1 0.094 0.128 0.261 1.0 O O15 1 0.593 0.654 0.987 1.0 O O16 1 0.571 0.010 0.779 1.0 O O17 1 0.594 0.761 0.628 1.0 O O18 1 0.238 0.382 0.608 1.0 O O19 1 0.236 0.584 0.793 1.0 O O20 1 0.219 0.808 0.355 1.0 O O21 1 0.736 0.293 0.084 1.0 O O22 1 0.738 0.108 0.882 1.0 O O23 1 0.719 0.855 0.308 1.0 O O24 1 0.750 0.555 0.474 1.0 O O25 1 0.779 0.455 0.224 1.0 O O26 1 0.770 0.239 0.547 1.0 O O27 1 0.279 0.724 0.955 1.0 O O28 1 0.250 0.974 0.055 1.0 O O29 1 0.270 0.047 0.739 1.0 S S30 1 0.743 0.726 0.469 1.0 S S31 1 0.243 0.969 0.226 1.0 Si Si32 1 0.758 0.469 0.049 1.0 Si Si33 1 0.748 0.065 0.729 1.0 Si Si34 1 0.258 0.549 0.969 1.0 Si Si35 1 0.248 0.229 0.565 1.0 Ta Ta36 1 0.941 0.358 0.355 1.0 Ta Ta37 1 0.441 0.855 0.858 1.0 [/CIF]

CaMoO3

P-1

triclinic

CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Mo site, Mo(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(3), and one Mo(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Mo(2), and one Mo(3) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mo(1), and one Mo(4) atom to form distorted corner-sharing OCa2Mo2 tetrahedra.

CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.70 Å. The Ca(1)-O(4) bond length is 2.66 Å. The Ca(1)-O(5) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.31 Å. There is one shorter (2.36 Å) and one longer (2.85 Å) Ca(1)-O(2) bond length. There is one shorter (2.35 Å) and one longer (2.80 Å) Ca(1)-O(3) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ca(2)-O(2) bond length is 2.61 Å. The Ca(2)-O(3) bond length is 2.62 Å. The Ca(2)-O(5) bond length is 2.33 Å. The Ca(2)-O(6) bond length is 2.41 Å. There is one shorter (2.42 Å) and one longer (2.79 Å) Ca(2)-O(1) bond length. There is one shorter (2.36 Å) and one longer (2.84 Å) Ca(2)-O(4) bond length. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Mo(1)-O(3) bond lengths are 2.12 Å. Both Mo(1)-O(4) bond lengths are 2.07 Å. Both Mo(1)-O(6) bond lengths are 2.03 Å. In the second Mo site, Mo(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Mo(2)-O(3) bond lengths are 2.04 Å. Both Mo(2)-O(4) bond lengths are 2.05 Å. Both Mo(2)-O(5) bond lengths are 2.13 Å. In the third Mo site, Mo(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. Both Mo(3)-O(1) bond lengths are 1.95 Å. Both Mo(3)-O(2) bond lengths are 2.03 Å. Both Mo(3)-O(5) bond lengths are 2.05 Å. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. Both Mo(4)-O(1) bond lengths are 2.15 Å. Both Mo(4)-O(2) bond lengths are 2.14 Å. Both Mo(4)-O(6) bond lengths are 2.14 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(3), and one Mo(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(3), and one Mo(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Mo(2), and one Mo(3) atom to form distorted corner-sharing OCa2Mo2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mo(1), and one Mo(4) atom to form distorted corner-sharing OCa2Mo2 tetrahedra.

[CIF] data_CaMoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.505 _cell_length_b 5.730 _cell_length_c 7.986 _cell_angle_alpha 89.803 _cell_angle_beta 89.890 _cell_angle_gamma 89.273 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMoO3 _chemical_formula_sum 'Ca4 Mo4 O12' _cell_volume 251.896 _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 0.010 0.048 0.752 1.0 Ca Ca1 1 0.514 0.444 0.249 1.0 Ca Ca2 1 0.486 0.556 0.751 1.0 Ca Ca3 1 0.990 0.952 0.248 1.0 Mo Mo4 1 0.500 0.000 0.000 1.0 Mo Mo5 1 0.000 0.500 0.000 1.0 Mo Mo6 1 0.000 0.500 0.500 1.0 Mo Mo7 1 0.500 0.000 0.500 1.0 O O8 1 0.288 0.310 0.548 1.0 O O9 1 0.810 0.209 0.443 1.0 O O10 1 0.193 0.794 0.948 1.0 O O11 1 0.698 0.700 0.056 1.0 O O12 1 0.712 0.690 0.452 1.0 O O13 1 0.190 0.791 0.557 1.0 O O14 1 0.807 0.206 0.052 1.0 O O15 1 0.302 0.300 0.944 1.0 O O16 1 0.898 0.458 0.745 1.0 O O17 1 0.398 0.040 0.243 1.0 O O18 1 0.602 0.960 0.757 1.0 O O19 1 0.102 0.542 0.255 1.0 [/CIF]

LiFeOF2

C2/c

monoclinic

LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Fe(2)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Fe(1)O4F2 octahedra. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.

LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-F(2) bond length is 1.93 Å. Both Li(1)-F(1) bond lengths are 1.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Fe(2)O2F4 octahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe(1)-O(1) bond lengths. Both Fe(1)-F(2) bond lengths are 2.12 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Fe(1)O4F2 octahedra. Both Fe(2)-O(1) bond lengths are 2.01 Å. Both Fe(2)-F(1) bond lengths are 1.97 Å. Both Fe(2)-F(2) bond lengths are 2.04 Å. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.

[CIF] data_LiFeOF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.652 _cell_length_b 6.652 _cell_length_c 5.280 _cell_angle_alpha 83.505 _cell_angle_beta 83.505 _cell_angle_gamma 84.742 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeOF2 _chemical_formula_sum 'Li4 Fe4 O4 F8' _cell_volume 229.944 _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 0.780 0.603 0.677 1.0 Li Li1 1 0.603 0.780 0.177 1.0 Li Li2 1 0.397 0.220 0.823 1.0 Li Li3 1 0.220 0.397 0.323 1.0 Fe Fe4 1 0.927 0.073 0.750 1.0 Fe Fe5 1 0.258 0.742 0.750 1.0 Fe Fe6 1 0.742 0.258 0.250 1.0 Fe Fe7 1 0.073 0.927 0.250 1.0 O O8 1 0.988 0.804 0.609 1.0 O O9 1 0.804 0.988 0.109 1.0 O O10 1 0.196 0.012 0.891 1.0 O O11 1 0.012 0.196 0.391 1.0 F F12 1 0.535 0.713 0.856 1.0 F F13 1 0.860 0.360 0.890 1.0 F F14 1 0.713 0.535 0.356 1.0 F F15 1 0.360 0.860 0.390 1.0 F F16 1 0.640 0.140 0.610 1.0 F F17 1 0.287 0.465 0.644 1.0 F F18 1 0.140 0.640 0.110 1.0 F F19 1 0.465 0.287 0.144 1.0 [/CIF]

LiBa2UO6

Pnnm

orthorhombic

LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent U(1)O6 octahedra. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom.

LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both Li(1)-O(1) bond lengths are 2.18 Å. All Li(1)-O(2) bond lengths are 2.18 Å. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent U(1)O6 octahedra. There are a spread of Ba(1)-O(1) bond distances ranging from 2.91-3.13 Å. There are a spread of Ba(1)-O(2) bond distances ranging from 2.98-3.05 Å. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both U(1)-O(1) bond lengths are 2.06 Å. All U(1)-O(2) bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom.

[CIF] data_Ba2LiUO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.988 _cell_length_b 6.004 _cell_length_c 6.004 _cell_angle_alpha 60.375 _cell_angle_beta 60.092 _cell_angle_gamma 60.092 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LiUO6 _chemical_formula_sum 'Ba2 Li1 U1 O6' _cell_volume 153.270 _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 Ba Ba0 1 0.747 0.753 0.753 1.0 Ba Ba1 1 0.253 0.247 0.247 1.0 Li Li2 1 0.000 0.000 0.000 1.0 O O3 1 0.257 0.743 0.743 1.0 O O4 1 0.743 0.257 0.257 1.0 O O5 1 0.744 0.743 0.257 1.0 O O6 1 0.744 0.257 0.743 1.0 O O7 1 0.256 0.257 0.743 1.0 O O8 1 0.256 0.743 0.257 1.0 U U9 1 0.500 0.500 0.500 1.0 [/CIF]

K2AgF4

Cmce

orthorhombic

K2AgF4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Ag(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Ag(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Ag(1) atom.

K2AgF4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two shorter (2.78 Å) and two longer (3.07 Å) K(1)-F(1) bond lengths. There are a spread of K(1)-F(2) bond distances ranging from 2.60-3.11 Å. Ag(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 17°. Both Ag(1)-F(2) bond lengths are 2.17 Å. All Ag(1)-F(1) bond lengths are 2.26 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Ag(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Ag(1) atom.

[CIF] data_K2AgF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.163 _cell_length_b 6.483 _cell_length_c 7.198 _cell_angle_alpha 90.000 _cell_angle_beta 115.349 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AgF4 _chemical_formula_sum 'K4 Ag2 F8' _cell_volume 259.899 _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 0.643 0.020 0.285 1.0 K K1 1 0.357 0.980 0.715 1.0 K K2 1 0.857 0.520 0.715 1.0 K K3 1 0.143 0.480 0.285 1.0 Ag Ag4 1 0.000 0.000 0.000 1.0 Ag Ag5 1 0.500 0.500 0.000 1.0 F F6 1 0.224 0.250 0.948 1.0 F F7 1 0.776 0.750 0.052 1.0 F F8 1 0.276 0.750 0.052 1.0 F F9 1 0.724 0.250 0.948 1.0 F F10 1 0.663 0.429 0.326 1.0 F F11 1 0.337 0.571 0.674 1.0 F F12 1 0.837 0.929 0.674 1.0 F F13 1 0.163 0.071 0.326 1.0 [/CIF]

Sr2FeO3Cl

P4/nmm

tetragonal

Sr2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Fe(1) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted corner-sharing FeClO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(2) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with eight equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr4Fe2 octahedra, corners with six equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Sr(1) and one Fe(1) atom.

Sr2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. All Sr(1)-O(2) bond lengths are 2.57 Å. There are four shorter (3.04 Å) and one longer (3.35 Å) Sr(1)-Cl(1) bond length. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. All Sr(2)-O(2) bond lengths are 2.79 Å. There is one shorter (2.47 Å) and four longer (2.83 Å) Sr(2)-O(1) bond lengths. Fe(1) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted corner-sharing FeClO5 square pyramids. The Fe(1)-O(1) bond length is 1.92 Å. All Fe(1)-O(2) bond lengths are 2.02 Å. The Fe(1)-Cl(1) bond length is 3.13 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(2) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with eight equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr4Fe2 octahedra, corners with six equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Sr(1) and one Fe(1) atom.

[CIF] data_Sr2FeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.974 _cell_length_b 3.974 _cell_length_c 14.461 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 89.996 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeClO3 _chemical_formula_sum 'Sr4 Fe2 Cl2 O6' _cell_volume 228.437 _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 Cl Cl0 1 0.250 0.250 0.576 1.0 Cl Cl1 1 0.750 0.750 0.424 1.0 Fe Fe2 1 0.250 0.250 0.792 1.0 Fe Fe3 1 0.750 0.750 0.208 1.0 O O4 1 0.750 0.750 0.075 1.0 O O5 1 0.250 0.250 0.925 1.0 O O6 1 0.250 0.750 0.769 1.0 O O7 1 0.250 0.750 0.231 1.0 O O8 1 0.750 0.250 0.769 1.0 O O9 1 0.750 0.250 0.231 1.0 Sr Sr10 1 0.750 0.750 0.656 1.0 Sr Sr11 1 0.250 0.250 0.344 1.0 Sr Sr12 1 0.750 0.750 0.904 1.0 Sr Sr13 1 0.250 0.250 0.096 1.0 [/CIF]

LiHf2Re

Fm-3m

cubic

LiHf2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hf(1) and six equivalent Re(1) atoms. Hf(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Re(1) atoms. Re(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and eight equivalent Hf(1) atoms.

LiHf2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hf(1) and six equivalent Re(1) atoms. All Li(1)-Hf(1) bond lengths are 2.83 Å. All Li(1)-Re(1) bond lengths are 3.27 Å. Hf(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Re(1) atoms. All Hf(1)-Re(1) bond lengths are 2.83 Å. Re(1) is bonded in a distorted body-centered cubic geometry to six equivalent Li(1) and eight equivalent Hf(1) atoms.

[CIF] data_LiHf2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.623 _cell_length_b 4.623 _cell_length_c 4.623 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf2Re _chemical_formula_sum 'Li1 Hf2 Re1' _cell_volume 69.874 _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 0.250 0.250 0.250 1.0 Hf Hf1 1 0.000 0.000 0.000 1.0 Hf Hf2 1 0.500 0.500 0.500 1.0 Re Re3 1 0.750 0.750 0.750 1.0 [/CIF]

NaV4Mn3O12

R-3

trigonal

NaV4Mn3O12 crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form NaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra and faces with six equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-38°. Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), two equivalent V(2), and one Mn(1) atom.

NaV4Mn3O12 crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form NaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra and faces with six equivalent V(2)O6 octahedra. All Na(1)-O(1) bond lengths are 2.68 Å. All Na(1)-O(2) bond lengths are 2.70 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All V(1)-O(1) bond lengths are 2.02 Å. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-38°. Both V(2)-O(1) bond lengths are 1.93 Å. There are two shorter (1.98 Å) and two longer (1.99 Å) V(2)-O(2) bond lengths. Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 2.03 Å. Both Mn(1)-O(2) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), two equivalent V(2), and one Mn(1) atom.

[CIF] data_NaMn3V4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.497 _cell_length_b 6.499 _cell_length_c 6.437 _cell_angle_alpha 70.710 _cell_angle_beta 70.744 _cell_angle_gamma 109.676 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMn3V4O12 _chemical_formula_sum 'Na1 Mn3 V4 O12' _cell_volume 209.717 _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 0.000 0.000 1.000 1.0 Mn Mn1 1 0.500 0.000 0.500 1.0 Mn Mn2 1 0.500 0.500 0.000 1.0 Mn Mn3 1 1.000 0.500 0.500 1.0 V V4 1 1.000 1.000 0.500 1.0 V V5 1 0.000 0.500 1.000 1.0 V V6 1 0.500 0.500 0.500 1.0 V V7 1 0.500 0.000 1.000 1.0 O O8 1 0.119 0.807 0.700 1.0 O O9 1 0.492 0.186 0.690 1.0 O O10 1 0.508 0.814 0.310 1.0 O O11 1 0.881 0.193 0.300 1.0 O O12 1 0.688 0.881 0.819 1.0 O O13 1 0.694 0.508 0.183 1.0 O O14 1 0.306 0.492 0.817 1.0 O O15 1 0.312 0.119 0.181 1.0 O O16 1 0.193 0.312 0.507 1.0 O O17 1 0.814 0.306 0.877 1.0 O O18 1 0.186 0.694 0.123 1.0 O O19 1 0.807 0.688 0.493 1.0 [/CIF]

Li4Mn5Ni(PO4)6

P1

triclinic

Li4Mn5Ni(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(15), one O(21), and one O(5) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(19), one O(2), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(17), one O(18), and one O(3) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Mn(4)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. Ni(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form distorted NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-48°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-46°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(5), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Mn(5), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Mn(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Mn(1), one Ni(1), and one P(4) atom to form distorted face-sharing OLi2MnNiP trigonal bipyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(4), one Ni(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(3), one Mn(5), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(1), one Ni(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one Mn(3), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(2), one Li(3), one Mn(1), one Ni(1), and one P(6) atom to form distorted face-sharing OLi2MnNiP trigonal bipyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(5) atom.

Li4Mn5Ni(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. The Li(1)-O(10) bond length is 2.14 Å. The Li(1)-O(14) bond length is 2.05 Å. The Li(1)-O(20) bond length is 2.25 Å. The Li(1)-O(24) bond length is 2.08 Å. The Li(1)-O(4) bond length is 2.51 Å. The Li(1)-O(8) bond length is 2.59 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(15), one O(21), and one O(5) atom. The Li(2)-O(1) bond length is 2.32 Å. The Li(2)-O(11) bond length is 2.13 Å. The Li(2)-O(15) bond length is 2.18 Å. The Li(2)-O(21) bond length is 2.49 Å. The Li(2)-O(5) bond length is 2.22 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(19), one O(2), and one O(21) atom. The Li(3)-O(13) bond length is 2.26 Å. The Li(3)-O(18) bond length is 2.57 Å. The Li(3)-O(19) bond length is 2.11 Å. The Li(3)-O(2) bond length is 2.37 Å. The Li(3)-O(21) bond length is 2.20 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(17), one O(18), and one O(3) atom. The Li(4)-O(11) bond length is 2.47 Å. The Li(4)-O(16) bond length is 2.29 Å. The Li(4)-O(17) bond length is 2.14 Å. The Li(4)-O(18) bond length is 2.11 Å. The Li(4)-O(3) bond length is 2.39 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Mn(4)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The Mn(1)-O(11) bond length is 2.29 Å. The Mn(1)-O(14) bond length is 2.25 Å. The Mn(1)-O(18) bond length is 2.23 Å. The Mn(1)-O(21) bond length is 2.23 Å. The Mn(1)-O(4) bond length is 2.27 Å. The Mn(1)-O(7) bond length is 2.15 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(3)O6 octahedra. The Mn(2)-O(10) bond length is 2.02 Å. The Mn(2)-O(22) bond length is 1.93 Å. The Mn(2)-O(23) bond length is 1.93 Å. The Mn(2)-O(24) bond length is 2.18 Å. The Mn(2)-O(6) bond length is 2.22 Å. The Mn(2)-O(8) bond length is 2.03 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. The Mn(3)-O(10) bond length is 2.28 Å. The Mn(3)-O(15) bond length is 2.24 Å. The Mn(3)-O(17) bond length is 2.19 Å. The Mn(3)-O(19) bond length is 2.30 Å. The Mn(3)-O(6) bond length is 2.12 Å. The Mn(3)-O(8) bond length is 2.25 Å. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. The Mn(4)-O(12) bond length is 2.01 Å. The Mn(4)-O(14) bond length is 2.18 Å. The Mn(4)-O(20) bond length is 2.03 Å. The Mn(4)-O(4) bond length is 1.98 Å. The Mn(4)-O(7) bond length is 2.08 Å. The Mn(4)-O(9) bond length is 1.91 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. The Mn(5)-O(1) bond length is 2.10 Å. The Mn(5)-O(15) bond length is 2.30 Å. The Mn(5)-O(17) bond length is 2.23 Å. The Mn(5)-O(19) bond length is 2.35 Å. The Mn(5)-O(2) bond length is 2.04 Å. The Mn(5)-O(3) bond length is 2.07 Å. Ni(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form distorted NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. The Ni(1)-O(11) bond length is 2.22 Å. The Ni(1)-O(13) bond length is 2.06 Å. The Ni(1)-O(16) bond length is 2.03 Å. The Ni(1)-O(18) bond length is 2.13 Å. The Ni(1)-O(21) bond length is 2.18 Å. The Ni(1)-O(5) bond length is 2.03 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-48°. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(13) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.59 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. The P(3)-O(10) bond length is 1.60 Å. The P(3)-O(14) bond length is 1.57 Å. The P(3)-O(16) bond length is 1.53 Å. The P(3)-O(2) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. The P(4)-O(11) bond length is 1.57 Å. The P(4)-O(15) bond length is 1.57 Å. The P(4)-O(23) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-46°. The P(5)-O(12) bond length is 1.51 Å. The P(5)-O(17) bond length is 1.57 Å. The P(5)-O(18) bond length is 1.58 Å. The P(5)-O(24) bond length is 1.53 Å. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share 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(4)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. The P(6)-O(19) bond length is 1.56 Å. The P(6)-O(20) bond length is 1.54 Å. The P(6)-O(21) bond length is 1.58 Å. The P(6)-O(22) bond length is 1.53 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(5), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Mn(5), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Mn(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Mn(1), one Ni(1), and one P(4) atom to form distorted face-sharing OLi2MnNiP trigonal bipyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(4), one Ni(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(3), one Mn(5), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(1), one Ni(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one Mn(3), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(2), one Li(3), one Mn(1), one Ni(1), and one P(6) atom to form distorted face-sharing OLi2MnNiP trigonal bipyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(5) atom.

[CIF] data_Li4Mn5Ni(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.495 _cell_length_b 8.598 _cell_length_c 8.607 _cell_angle_alpha 62.134 _cell_angle_beta 63.034 _cell_angle_gamma 63.827 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn5Ni(PO4)6 _chemical_formula_sum 'Li4 Mn5 Ni1 P6 O24' _cell_volume 473.880 _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 0.750 0.141 0.353 1.0 Li Li1 1 0.236 0.847 0.659 1.0 Li Li2 1 0.654 0.242 0.846 1.0 Li Li3 1 0.852 0.651 0.240 1.0 Mn Mn4 1 0.008 0.002 0.993 1.0 Mn Mn5 1 0.356 0.354 0.353 1.0 Mn Mn6 1 0.490 0.510 0.501 1.0 Mn Mn7 1 0.147 0.143 0.149 1.0 Mn Mn8 1 0.652 0.660 0.653 1.0 Ni Ni9 1 0.848 0.849 0.853 1.0 P P10 1 0.060 0.752 0.448 1.0 P P11 1 0.439 0.057 0.752 1.0 P P12 1 0.747 0.444 0.054 1.0 P P13 1 0.248 0.540 0.961 1.0 P P14 1 0.560 0.952 0.249 1.0 P P15 1 0.952 0.248 0.541 1.0 O O16 1 0.457 0.904 0.697 1.0 O O17 1 0.681 0.472 0.903 1.0 O O18 1 0.906 0.691 0.467 1.0 O O19 1 0.063 0.923 0.259 1.0 O O20 1 0.022 0.811 0.608 1.0 O O21 1 0.250 0.607 0.424 1.0 O O22 1 0.251 0.080 0.908 1.0 O O23 1 0.433 0.246 0.583 1.0 O O24 1 0.176 0.384 0.005 1.0 O O25 1 0.592 0.420 0.253 1.0 O O26 1 0.095 0.732 0.944 1.0 O O27 1 0.395 0.006 0.190 1.0 O O28 1 0.603 0.029 0.804 1.0 O O29 1 0.892 0.250 0.082 1.0 O O30 1 0.396 0.563 0.765 1.0 O O31 1 0.808 0.600 0.026 1.0 O O32 1 0.575 0.755 0.400 1.0 O O33 1 0.750 0.929 0.088 1.0 O O34 1 0.761 0.397 0.569 1.0 O O35 1 0.969 0.186 0.391 1.0 O O36 1 0.943 0.090 0.735 1.0 O O37 1 0.117 0.311 0.488 1.0 O O38 1 0.319 0.502 0.114 1.0 O O39 1 0.551 0.095 0.314 1.0 [/CIF]

SrPrCeCoO6

F-43m

cubic

SrPrCeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Pr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Pr(1) is bonded to twelve equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with twelve equivalent Pr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Pr(1), one Ce(1), and one Co(1) atom.

SrPrCeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Pr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.88 Å. Pr(1) is bonded to twelve equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with twelve equivalent Pr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. All Pr(1)-O(1) bond lengths are 2.88 Å. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-O(1) bond lengths are 2.18 Å. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Co(1)-O(1) bond lengths are 1.89 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Pr(1), one Ce(1), and one Co(1) atom.

[CIF] data_SrCePrCoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.750 _cell_length_b 5.750 _cell_length_c 5.750 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCePrCoO6 _chemical_formula_sum 'Sr1 Ce1 Pr1 Co1 O6' _cell_volume 134.450 _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 Ce Ce1 1 0.000 0.000 0.000 1.0 Pr Pr2 1 0.750 0.750 0.750 1.0 Co Co3 1 0.500 0.500 0.500 1.0 O O4 1 0.733 0.267 0.267 1.0 O O5 1 0.267 0.733 0.733 1.0 O O6 1 0.733 0.267 0.733 1.0 O O7 1 0.267 0.733 0.267 1.0 O O8 1 0.733 0.733 0.267 1.0 O O9 1 0.267 0.267 0.733 1.0 [/CIF]

MgPbF6

R-3

trigonal

MgPbF6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent F(1) atoms to form MgF6 octahedra that share corners with six equivalent Pb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. Pb(1) is bonded to six equivalent F(1) atoms to form PbF6 octahedra that share corners with six equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. F(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Pb(1) atom.

MgPbF6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent F(1) atoms to form MgF6 octahedra that share corners with six equivalent Pb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Mg(1)-F(1) bond lengths are 1.98 Å. Pb(1) is bonded to six equivalent F(1) atoms to form PbF6 octahedra that share corners with six equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Pb(1)-F(1) bond lengths are 2.08 Å. F(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Pb(1) atom.

[CIF] data_MgPbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.590 _cell_length_b 5.590 _cell_length_c 5.590 _cell_angle_alpha 54.561 _cell_angle_beta 54.561 _cell_angle_gamma 54.561 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPbF6 _chemical_formula_sum 'Mg1 Pb1 F6' _cell_volume 107.874 _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 Pb Pb1 1 0.500 0.500 0.500 1.0 F F2 1 0.384 0.102 0.758 1.0 F F3 1 0.102 0.758 0.384 1.0 F F4 1 0.242 0.616 0.898 1.0 F F5 1 0.898 0.242 0.616 1.0 F F6 1 0.616 0.898 0.242 1.0 F F7 1 0.758 0.384 0.102 1.0 [/CIF]

La4LiAuO8

Cmmm

orthorhombic

La4LiAuO8 crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Au(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form OLa4 tetrahedra that share corners with twelve equivalent O(2)LiLa4Au octahedra, corners with four equivalent O(1)La4 tetrahedra, edges with two equivalent O(2)LiLa4Au octahedra, and edges with four equivalent O(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. In the second O site, O(2) is bonded to one Li(1), two equivalent La(1), two equivalent La(2), and one Au(1) atom to form distorted OLiLa4Au octahedra that share corners with two equivalent O(2)LiLa4Au octahedra, corners with twelve equivalent O(1)La4 tetrahedra, edges with two equivalent O(2)LiLa4Au octahedra, edges with two equivalent O(1)La4 tetrahedra, and faces with four equivalent O(2)LiLa4Au octahedra. The corner-sharing octahedra are not tilted.

La4LiAuO8 crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Li(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All La(1)-O(1) bond lengths are 2.40 Å. All La(1)-O(2) bond lengths are 2.78 Å. In the second La site, La(2) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All La(2)-O(1) bond lengths are 2.40 Å. All La(2)-O(2) bond lengths are 2.78 Å. Au(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Au(1)-O(2) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form OLa4 tetrahedra that share corners with twelve equivalent O(2)LiLa4Au octahedra, corners with four equivalent O(1)La4 tetrahedra, edges with two equivalent O(2)LiLa4Au octahedra, and edges with four equivalent O(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. In the second O site, O(2) is bonded to one Li(1), two equivalent La(1), two equivalent La(2), and one Au(1) atom to form distorted OLiLa4Au octahedra that share corners with two equivalent O(2)LiLa4Au octahedra, corners with twelve equivalent O(1)La4 tetrahedra, edges with two equivalent O(2)LiLa4Au octahedra, edges with two equivalent O(1)La4 tetrahedra, and faces with four equivalent O(2)LiLa4Au octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LiLa4AuO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.900 _cell_length_b 6.900 _cell_length_c 5.788 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 130.405 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa4AuO8 _chemical_formula_sum 'Li1 La4 Au1 O8' _cell_volume 209.816 _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 0.500 0.500 0.000 1.0 La La1 1 0.650 0.350 0.500 1.0 La La2 1 0.150 0.850 0.000 1.0 La La3 1 0.850 0.150 0.000 1.0 La La4 1 0.350 0.650 0.500 1.0 Au Au5 1 0.000 0.000 0.500 1.0 O O6 1 0.000 0.500 0.249 1.0 O O7 1 0.500 0.000 0.751 1.0 O O8 1 0.000 0.500 0.751 1.0 O O9 1 0.249 0.249 0.749 1.0 O O10 1 0.500 0.000 0.249 1.0 O O11 1 0.249 0.249 0.251 1.0 O O12 1 0.751 0.751 0.251 1.0 O O13 1 0.751 0.751 0.749 1.0 [/CIF]

Li4VMn2Ni3(PO4)6

P1

triclinic

Li4VMn2Ni3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom to form distorted LiO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one P(3)O4 tetrahedra, a faceface with one Ni(1)O6 octahedra, and a faceface with one Ni(2)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(15), and one O(17) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(3) atom. V(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. In the second Mn site, Mn(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, an edgeedge with one Li(1)O6 pentagonal pyramid, a faceface with one Ni(1)O6 octahedra, and a faceface with one Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Mn(2)O6 octahedra, and a faceface with one Li(1)O6 pentagonal pyramid. In the second Ni site, Ni(2) is bonded to one O(12), one O(14), one O(20), one O(4), 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, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Li(1)O6 pentagonal pyramid. In the third Ni site, Ni(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 24-51°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 25-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-53°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-47°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 24-47°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(4), one Ni(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Ni(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(2), one Ni(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Mn(2), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one Mn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(2), one Ni(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one Mn(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(5) atom.

Li4VMn2Ni3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom to form distorted LiO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one P(3)O4 tetrahedra, a faceface with one Ni(1)O6 octahedra, and a faceface with one Ni(2)O6 octahedra. The Li(1)-O(10) bond length is 2.14 Å. The Li(1)-O(14) bond length is 2.10 Å. The Li(1)-O(20) bond length is 2.16 Å. The Li(1)-O(24) bond length is 2.16 Å. The Li(1)-O(4) bond length is 2.45 Å. The Li(1)-O(8) bond length is 2.32 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(15), and one O(17) atom. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(11) bond length is 2.22 Å. The Li(2)-O(15) bond length is 2.06 Å. The Li(2)-O(17) bond length is 2.38 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), and one O(21) atom. The Li(3)-O(15) bond length is 2.40 Å. The Li(3)-O(19) bond length is 2.04 Å. The Li(3)-O(2) bond length is 1.98 Å. The Li(3)-O(21) bond length is 2.27 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(3) atom. The Li(4)-O(17) bond length is 2.07 Å. The Li(4)-O(18) bond length is 2.21 Å. The Li(4)-O(19) bond length is 2.42 Å. The Li(4)-O(3) bond length is 1.97 Å. V(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The V(1)-O(11) bond length is 2.03 Å. The V(1)-O(13) bond length is 1.87 Å. The V(1)-O(16) bond length is 1.89 Å. The V(1)-O(18) bond length is 2.06 Å. The V(1)-O(21) bond length is 2.06 Å. The V(1)-O(5) bond length is 1.89 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. The Mn(1)-O(11) bond length is 2.31 Å. The Mn(1)-O(14) bond length is 2.20 Å. The Mn(1)-O(18) bond length is 2.35 Å. The Mn(1)-O(21) bond length is 2.33 Å. The Mn(1)-O(4) bond length is 2.19 Å. The Mn(1)-O(7) bond length is 2.11 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, an edgeedge with one Li(1)O6 pentagonal pyramid, a faceface with one Ni(1)O6 octahedra, and a faceface with one Ni(3)O6 octahedra. The Mn(2)-O(10) bond length is 2.21 Å. The Mn(2)-O(15) bond length is 2.24 Å. The Mn(2)-O(17) bond length is 2.28 Å. The Mn(2)-O(19) bond length is 2.29 Å. The Mn(2)-O(6) bond length is 2.11 Å. The Mn(2)-O(8) bond length is 2.21 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Mn(2)O6 octahedra, and a faceface with one Li(1)O6 pentagonal pyramid. The Ni(1)-O(10) bond length is 2.12 Å. The Ni(1)-O(22) bond length is 2.01 Å. The Ni(1)-O(23) bond length is 2.00 Å. The Ni(1)-O(24) bond length is 2.10 Å. The Ni(1)-O(6) bond length is 2.15 Å. The Ni(1)-O(8) bond length is 2.18 Å. In the second Ni site, Ni(2) is bonded to one O(12), one O(14), one O(20), one O(4), 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, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Li(1)O6 pentagonal pyramid. The Ni(2)-O(12) bond length is 1.97 Å. The Ni(2)-O(14) bond length is 2.09 Å. The Ni(2)-O(20) bond length is 2.04 Å. The Ni(2)-O(4) bond length is 2.13 Å. The Ni(2)-O(7) bond length is 2.12 Å. The Ni(2)-O(9) bond length is 1.97 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. The Ni(3)-O(1) bond length is 2.01 Å. The Ni(3)-O(15) bond length is 2.11 Å. The Ni(3)-O(17) bond length is 2.12 Å. The Ni(3)-O(19) bond length is 2.14 Å. The Ni(3)-O(2) bond length is 1.99 Å. The Ni(3)-O(3) bond length is 1.98 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 24-51°. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 25-52°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(13) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-53°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(14) bond length is 1.55 Å. The P(3)-O(16) bond length is 1.57 Å. The P(3)-O(2) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. The P(4)-O(11) bond length is 1.62 Å. The P(4)-O(15) bond length is 1.58 Å. The P(4)-O(23) bond length is 1.51 Å. The P(4)-O(9) bond length is 1.50 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-47°. The P(5)-O(12) bond length is 1.50 Å. The P(5)-O(17) bond length is 1.58 Å. The P(5)-O(18) bond length is 1.61 Å. The P(5)-O(24) bond length is 1.53 Å. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, and a cornercorner with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 24-47°. The P(6)-O(19) bond length is 1.58 Å. The P(6)-O(20) bond length is 1.52 Å. The P(6)-O(21) bond length is 1.61 Å. The P(6)-O(22) bond length is 1.51 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(4), one Ni(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Ni(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(2), one Ni(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Mn(2), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one Mn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(2), one Ni(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one Mn(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(5) atom.

[CIF] data_Li4Mn2VNi3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.475 _cell_length_b 8.822 _cell_length_c 8.808 _cell_angle_alpha 60.092 _cell_angle_beta 59.359 _cell_angle_gamma 59.477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn2VNi3(PO4)6 _chemical_formula_sum 'Li4 Mn2 V1 Ni3 P6 O24' _cell_volume 461.798 _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 0.252 0.848 0.648 1.0 Li Li1 1 0.786 0.149 0.354 1.0 Li Li2 1 0.787 0.711 0.147 1.0 Li Li3 1 0.788 0.355 0.710 1.0 Mn Mn4 1 0.017 0.998 0.002 1.0 Mn Mn5 1 0.493 0.495 0.500 1.0 V V6 1 0.552 0.152 0.148 1.0 Ni Ni7 1 0.065 0.643 0.648 1.0 Ni Ni8 1 0.438 0.852 0.854 1.0 Ni Ni9 1 0.942 0.353 0.350 1.0 P P10 1 0.242 0.254 0.550 1.0 P P11 1 0.243 0.955 0.252 1.0 P P12 1 0.243 0.551 0.954 1.0 P P13 1 0.746 0.456 0.043 1.0 P P14 1 0.757 0.042 0.753 1.0 P P15 1 0.737 0.756 0.457 1.0 O O16 1 0.053 0.107 0.313 1.0 O O17 1 0.053 0.524 0.105 1.0 O O18 1 0.051 0.323 0.521 1.0 O O19 1 0.232 0.086 0.731 1.0 O O20 1 0.423 0.190 0.382 1.0 O O21 1 0.275 0.406 0.557 1.0 O O22 1 0.237 0.928 0.096 1.0 O O23 1 0.278 0.773 0.417 1.0 O O24 1 0.562 0.606 0.010 1.0 O O25 1 0.278 0.562 0.758 1.0 O O26 1 0.757 0.253 0.079 1.0 O O27 1 0.585 0.993 0.811 1.0 O O28 1 0.425 0.012 0.180 1.0 O O29 1 0.229 0.745 0.928 1.0 O O30 1 0.731 0.432 0.240 1.0 O O31 1 0.425 0.387 0.003 1.0 O O32 1 0.735 0.238 0.594 1.0 O O33 1 0.758 0.082 0.912 1.0 O O34 1 0.732 0.596 0.427 1.0 O O35 1 0.541 0.814 0.605 1.0 O O36 1 0.753 0.915 0.256 1.0 O O37 1 0.913 0.711 0.494 1.0 O O38 1 0.934 0.477 0.888 1.0 O O39 1 0.956 0.892 0.702 1.0 [/CIF]

Cs2KCrF6

Fm-3m

cubic

Cs2KCrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Cr(1)F6 octahedra. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to six equivalent F(1) atoms to form CrF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one K(1), and one Cr(1) atom.

Cs2KCrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Cr(1)F6 octahedra. All Cs(1)-F(1) bond lengths are 3.26 Å. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All K(1)-F(1) bond lengths are 2.63 Å. Cr(1) is bonded to six equivalent F(1) atoms to form CrF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cr(1)-F(1) bond lengths are 1.96 Å. F(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one K(1), and one Cr(1) atom.

[CIF] data_Cs2KCrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.493 _cell_length_b 6.493 _cell_length_c 6.493 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2KCrF6 _chemical_formula_sum 'Cs2 K1 Cr1 F6' _cell_volume 193.582 _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 Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 K K2 1 0.500 0.500 0.500 1.0 Cr Cr3 1 0.000 0.000 0.000 1.0 F F4 1 0.786 0.786 0.214 1.0 F F5 1 0.786 0.214 0.786 1.0 F F6 1 0.214 0.786 0.214 1.0 F F7 1 0.786 0.214 0.214 1.0 F F8 1 0.214 0.214 0.786 1.0 F F9 1 0.214 0.786 0.786 1.0 [/CIF]

KC2

I4/mmm

tetragonal

KC2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a distorted q4 geometry to ten equivalent C(1) atoms. C(1) is bonded in a 6-coordinate geometry to five equivalent K(1) and one C(1) atom.

KC2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a distorted q4 geometry to ten equivalent C(1) atoms. There are two shorter (3.09 Å) and eight longer (3.16 Å) K(1)-C(1) bond lengths. C(1) is bonded in a 6-coordinate geometry to five equivalent K(1) and one C(1) atom. The C(1)-C(1) bond length is 1.27 Å.

[CIF] data_KC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.382 _cell_length_b 4.382 _cell_length_c 4.846 _cell_angle_alpha 116.883 _cell_angle_beta 116.883 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KC2 _chemical_formula_sum 'K1 C2' _cell_volume 71.536 _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 K K0 1 0.250 0.750 0.500 1.0 C C1 1 0.665 0.165 0.330 1.0 C C2 1 0.835 0.335 0.670 1.0 [/CIF]

Lu3Cu3Ga8

Immm

orthorhombic

Lu3Cu3Ga8 crystallizes in the orthorhombic Immm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Ga(1) and eight equivalent Ga(2) atoms to form LuGa12 cuboctahedra that share edges with two equivalent Cu(1)Lu4Ga4Cu4 cuboctahedra and faces with two equivalent Lu(1)Ga12 cuboctahedra. In the second Lu site, Lu(2) is bonded in a 12-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), four equivalent Ga(1), and four equivalent Ga(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Lu(2), four equivalent Cu(2), and four equivalent Ga(1) atoms to form distorted CuLu4Ga4Cu4 cuboctahedra that share edges with two equivalent Lu(1)Ga12 cuboctahedra and faces with two equivalent Cu(1)Lu4Ga4Cu4 cuboctahedra. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent Lu(2), two equivalent Cu(1), two equivalent Ga(2), and four equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Lu(1), two equivalent Lu(2), one Cu(1), two equivalent Cu(2), and three equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), one Cu(2), one Ga(2), and three equivalent Ga(1) atoms.

Lu3Cu3Ga8 crystallizes in the orthorhombic Immm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Ga(1) and eight equivalent Ga(2) atoms to form LuGa12 cuboctahedra that share edges with two equivalent Cu(1)Lu4Ga4Cu4 cuboctahedra and faces with two equivalent Lu(1)Ga12 cuboctahedra. All Lu(1)-Ga(1) bond lengths are 3.17 Å. All Lu(1)-Ga(2) bond lengths are 3.11 Å. In the second Lu site, Lu(2) is bonded in a 12-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), four equivalent Ga(1), and four equivalent Ga(2) atoms. Both Lu(2)-Cu(1) bond lengths are 3.14 Å. Both Lu(2)-Cu(2) bond lengths are 2.98 Å. All Lu(2)-Ga(1) bond lengths are 3.00 Å. All Lu(2)-Ga(2) bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Lu(2), four equivalent Cu(2), and four equivalent Ga(1) atoms to form distorted CuLu4Ga4Cu4 cuboctahedra that share edges with two equivalent Lu(1)Ga12 cuboctahedra and faces with two equivalent Cu(1)Lu4Ga4Cu4 cuboctahedra. All Cu(1)-Cu(2) bond lengths are 2.82 Å. All Cu(1)-Ga(1) bond lengths are 2.57 Å. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent Lu(2), two equivalent Cu(1), two equivalent Ga(2), and four equivalent Ga(1) atoms. Both Cu(2)-Ga(2) bond lengths are 2.51 Å. All Cu(2)-Ga(1) bond lengths are 2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Lu(1), two equivalent Lu(2), one Cu(1), two equivalent Cu(2), and three equivalent Ga(2) atoms. There are two shorter (2.60 Å) and one longer (2.69 Å) Ga(1)-Ga(2) bond length. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), one Cu(2), one Ga(2), and three equivalent Ga(1) atoms. The Ga(2)-Ga(2) bond length is 2.50 Å.

[CIF] data_Lu3Ga8Cu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.224 _cell_length_b 8.006 _cell_length_c 8.006 _cell_angle_alpha 72.716 _cell_angle_beta 74.703 _cell_angle_gamma 74.703 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Ga8Cu3 _chemical_formula_sum 'Lu3 Ga8 Cu3' _cell_volume 244.249 _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 Lu Lu0 1 0.000 0.000 0.000 1.0 Lu Lu1 1 0.309 0.691 0.691 1.0 Lu Lu2 1 0.691 0.309 0.309 1.0 Ga Ga3 1 0.131 0.580 0.157 1.0 Ga Ga4 1 0.869 0.420 0.843 1.0 Ga Ga5 1 0.131 0.157 0.580 1.0 Ga Ga6 1 0.869 0.843 0.420 1.0 Ga Ga7 1 0.343 0.289 0.025 1.0 Ga Ga8 1 0.657 0.711 0.975 1.0 Ga Ga9 1 0.343 0.025 0.289 1.0 Ga Ga10 1 0.657 0.975 0.711 1.0 Cu Cu11 1 0.000 0.500 0.500 1.0 Cu Cu12 1 0.500 0.303 0.697 1.0 Cu Cu13 1 0.500 0.697 0.303 1.0 [/CIF]

ZrB

Fm-3m

cubic

ZrB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded to six equivalent B(1) atoms to form a mixture of corner and edge-sharing ZrB6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing BZr6 octahedra. The corner-sharing octahedra are not tilted.

ZrB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded to six equivalent B(1) atoms to form a mixture of corner and edge-sharing ZrB6 octahedra. The corner-sharing octahedra are not tilted. All Zr(1)-B(1) bond lengths are 2.46 Å. B(1) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing BZr6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_ZrB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.474 _cell_length_b 3.474 _cell_length_c 3.474 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrB _chemical_formula_sum 'Zr1 B1' _cell_volume 29.640 _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 0.500 0.500 0.500 1.0 B B1 1 0.000 0.000 0.000 1.0 [/CIF]

CdV2O4

C2/m

monoclinic

CdV2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Cd(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CdO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), one V(3), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing OV3Cd tetrahedra. In the second O site, O(2) is bonded to one V(2), two equivalent V(1), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing OV3Cd tetrahedra. In the third O site, O(3) is bonded to one V(3), two equivalent V(1), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing OV3Cd tetrahedra.

CdV2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Both V(1)-O(1) bond lengths are 2.07 Å. Both V(1)-O(2) bond lengths are 2.08 Å. Both V(1)-O(3) bond lengths are 2.07 Å. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both V(2)-O(2) bond lengths are 2.06 Å. All V(2)-O(1) bond lengths are 2.08 Å. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both V(3)-O(3) bond lengths are 2.07 Å. All V(3)-O(1) bond lengths are 2.07 Å. Cd(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CdO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. The Cd(1)-O(2) bond length is 2.19 Å. The Cd(1)-O(3) bond length is 2.19 Å. Both Cd(1)-O(1) bond lengths are 2.18 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), one V(3), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing OV3Cd tetrahedra. In the second O site, O(2) is bonded to one V(2), two equivalent V(1), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing OV3Cd tetrahedra. In the third O site, O(3) is bonded to one V(3), two equivalent V(1), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing OV3Cd tetrahedra.

[CIF] data_V2CdO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.264 _cell_length_b 6.258 _cell_length_c 6.265 _cell_angle_alpha 60.134 _cell_angle_beta 60.084 _cell_angle_gamma 60.038 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CdO4 _chemical_formula_sum 'V4 Cd2 O8' _cell_volume 173.980 _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 V V0 1 0.500 1.000 0.500 1.0 V V1 1 1.000 0.500 0.500 1.0 V V2 1 0.500 0.500 0.000 1.0 V V3 1 0.500 0.500 0.500 1.0 Cd Cd4 1 0.126 0.125 0.125 1.0 Cd Cd5 1 0.874 0.875 0.875 1.0 O O6 1 0.731 0.733 0.734 1.0 O O7 1 0.265 0.268 0.697 1.0 O O8 1 0.267 0.698 0.267 1.0 O O9 1 0.697 0.267 0.268 1.0 O O10 1 0.733 0.302 0.733 1.0 O O11 1 0.303 0.733 0.732 1.0 O O12 1 0.269 0.267 0.266 1.0 O O13 1 0.735 0.732 0.303 1.0 [/CIF]

Re2O3Cl7

P2_1/c

monoclinic

Re2O3Cl7 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2O3Cl7 clusters. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one Cl(2), one Cl(3), one Cl(4), and one Cl(7) atom. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Re(1) and one Re(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Re(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Re(2) atom. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Re(2) atoms. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Re(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Re(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Re(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Re(2) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Re(2) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Re(1) atom.

Re2O3Cl7 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2O3Cl7 clusters. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one Cl(2), one Cl(3), one Cl(4), and one Cl(7) atom. The Re(1)-O(1) bond length is 2.46 Å. The Re(1)-O(2) bond length is 1.69 Å. The Re(1)-Cl(2) bond length is 2.30 Å. The Re(1)-Cl(3) bond length is 2.30 Å. The Re(1)-Cl(4) bond length is 2.30 Å. The Re(1)-Cl(7) bond length is 2.31 Å. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms. The Re(2)-O(1) bond length is 1.75 Å. The Re(2)-O(3) bond length is 1.71 Å. The Re(2)-Cl(5) bond length is 2.28 Å. The Re(2)-Cl(6) bond length is 2.28 Å. There is one shorter (2.53 Å) and one longer (2.72 Å) Re(2)-Cl(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Re(1) and one Re(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Re(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Re(2) atom. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to two equivalent Re(2) atoms. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Re(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Re(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Re(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Re(2) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Re(2) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Re(1) atom.

[CIF] data_Re2Cl7O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.100 _cell_length_b 6.304 _cell_length_c 17.158 _cell_angle_alpha 73.436 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2Cl7O3 _chemical_formula_sum 'Re8 Cl28 O12' _cell_volume 1150.867 _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 Re Re0 1 0.085 0.479 0.691 1.0 Re Re1 1 0.661 0.667 0.468 1.0 Re Re2 1 0.339 0.333 0.532 1.0 Re Re3 1 0.915 0.521 0.309 1.0 Re Re4 1 0.839 0.667 0.968 1.0 Re Re5 1 0.585 0.521 0.809 1.0 Re Re6 1 0.415 0.479 0.191 1.0 Re Re7 1 0.161 0.333 0.032 1.0 Cl Cl8 1 0.025 0.670 0.054 1.0 Cl Cl9 1 0.503 0.184 0.158 1.0 Cl Cl10 1 0.725 0.257 0.806 1.0 Cl Cl11 1 0.024 0.703 0.566 1.0 Cl Cl12 1 0.476 0.703 0.066 1.0 Cl Cl13 1 0.525 0.330 0.446 1.0 Cl Cl14 1 0.475 0.670 0.554 1.0 Cl Cl15 1 0.460 0.132 0.634 1.0 Cl Cl16 1 0.003 0.816 0.342 1.0 Cl Cl17 1 0.225 0.743 0.694 1.0 Cl Cl18 1 0.223 0.605 0.921 1.0 Cl Cl19 1 0.705 0.774 0.719 1.0 Cl Cl20 1 0.277 0.605 0.421 1.0 Cl Cl21 1 0.976 0.297 0.434 1.0 Cl Cl22 1 0.777 0.395 0.079 1.0 Cl Cl23 1 0.524 0.297 0.934 1.0 Cl Cl24 1 0.205 0.226 0.781 1.0 Cl Cl25 1 0.795 0.774 0.219 1.0 Cl Cl26 1 0.775 0.257 0.306 1.0 Cl Cl27 1 0.497 0.816 0.842 1.0 Cl Cl28 1 0.540 0.868 0.366 1.0 Cl Cl29 1 0.975 0.330 0.946 1.0 Cl Cl30 1 0.040 0.132 0.134 1.0 Cl Cl31 1 0.997 0.184 0.658 1.0 Cl Cl32 1 0.723 0.395 0.579 1.0 Cl Cl33 1 0.295 0.226 0.281 1.0 Cl Cl34 1 0.275 0.743 0.194 1.0 Cl Cl35 1 0.960 0.868 0.866 1.0 O O36 1 0.264 0.399 0.098 1.0 O O37 1 0.022 0.467 0.248 1.0 O O38 1 0.522 0.533 0.252 1.0 O O39 1 0.723 0.884 0.495 1.0 O O40 1 0.277 0.116 0.505 1.0 O O41 1 0.236 0.399 0.598 1.0 O O42 1 0.223 0.116 0.005 1.0 O O43 1 0.736 0.601 0.902 1.0 O O44 1 0.777 0.884 0.995 1.0 O O45 1 0.978 0.533 0.752 1.0 O O46 1 0.764 0.601 0.402 1.0 O O47 1 0.478 0.467 0.748 1.0 [/CIF]

La2Cd17

P6_3/mmc

hexagonal

La2Cd17 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 18-coordinate geometry to six equivalent Cd(3) and twelve equivalent Cd(4) atoms. In the second La site, La(2) is bonded in a 20-coordinate geometry to two equivalent Cd(1), six equivalent Cd(2), six equivalent Cd(3), and six equivalent Cd(4) atoms. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 14-coordinate geometry to one La(2), one Cd(1), three equivalent Cd(2), three equivalent Cd(4), and six equivalent Cd(3) atoms. In the second Cd site, Cd(2) is bonded to two equivalent La(2), two equivalent Cd(1), four equivalent Cd(3), and four equivalent Cd(4) atoms to form a mixture of corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. In the third Cd site, Cd(3) is bonded to one La(1), one La(2), two equivalent Cd(1), two equivalent Cd(2), two equivalent Cd(3), and four equivalent Cd(4) atoms to form a mixture of distorted corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. In the fourth Cd site, Cd(4) is bonded in a 12-coordinate geometry to one La(2), two equivalent La(1), one Cd(1), two equivalent Cd(2), two equivalent Cd(4), and four equivalent Cd(3) atoms.

La2Cd17 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 18-coordinate geometry to six equivalent Cd(3) and twelve equivalent Cd(4) atoms. All La(1)-Cd(3) bond lengths are 3.51 Å. There are six shorter (3.57 Å) and six longer (3.92 Å) La(1)-Cd(4) bond lengths. In the second La site, La(2) is bonded in a 20-coordinate geometry to two equivalent Cd(1), six equivalent Cd(2), six equivalent Cd(3), and six equivalent Cd(4) atoms. Both La(2)-Cd(1) bond lengths are 3.46 Å. All La(2)-Cd(2) bond lengths are 3.82 Å. All La(2)-Cd(3) bond lengths are 3.59 Å. All La(2)-Cd(4) bond lengths are 3.74 Å. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 14-coordinate geometry to one La(2), one Cd(1), three equivalent Cd(2), three equivalent Cd(4), and six equivalent Cd(3) atoms. The Cd(1)-Cd(1) bond length is 2.98 Å. All Cd(1)-Cd(2) bond lengths are 3.07 Å. All Cd(1)-Cd(4) bond lengths are 3.26 Å. All Cd(1)-Cd(3) bond lengths are 3.35 Å. In the second Cd site, Cd(2) is bonded to two equivalent La(2), two equivalent Cd(1), four equivalent Cd(3), and four equivalent Cd(4) atoms to form a mixture of corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. All Cd(2)-Cd(3) bond lengths are 2.94 Å. All Cd(2)-Cd(4) bond lengths are 2.98 Å. In the third Cd site, Cd(3) is bonded to one La(1), one La(2), two equivalent Cd(1), two equivalent Cd(2), two equivalent Cd(3), and four equivalent Cd(4) atoms to form a mixture of distorted corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. There is one shorter (2.91 Å) and one longer (3.09 Å) Cd(3)-Cd(3) bond length. There are two shorter (3.01 Å) and two longer (3.13 Å) Cd(3)-Cd(4) bond lengths. In the fourth Cd site, Cd(4) is bonded in a 12-coordinate geometry to one La(2), two equivalent La(1), one Cd(1), two equivalent Cd(2), two equivalent Cd(4), and four equivalent Cd(3) atoms. Both Cd(4)-Cd(4) bond lengths are 2.85 Å.

[CIF] data_La2Cd17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.076 _cell_length_b 10.076 _cell_length_c 9.908 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Cd17 _chemical_formula_sum 'La4 Cd34' _cell_volume 871.137 _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 0.000 0.000 0.250 1.0 La La1 1 0.000 0.000 0.750 1.0 La La2 1 0.333 0.667 0.750 1.0 La La3 1 0.667 0.333 0.250 1.0 Cd Cd4 1 0.333 0.667 0.100 1.0 Cd Cd5 1 0.667 0.333 0.600 1.0 Cd Cd6 1 0.667 0.333 0.900 1.0 Cd Cd7 1 0.333 0.667 0.400 1.0 Cd Cd8 1 0.500 0.000 0.000 1.0 Cd Cd9 1 0.500 0.500 0.500 1.0 Cd Cd10 1 0.000 0.500 0.500 1.0 Cd Cd11 1 0.000 0.500 0.000 1.0 Cd Cd12 1 0.500 0.500 0.000 1.0 Cd Cd13 1 0.500 0.000 0.500 1.0 Cd Cd14 1 0.039 0.673 0.250 1.0 Cd Cd15 1 0.366 0.039 0.750 1.0 Cd Cd16 1 0.673 0.634 0.750 1.0 Cd Cd17 1 0.327 0.366 0.250 1.0 Cd Cd18 1 0.634 0.961 0.250 1.0 Cd Cd19 1 0.366 0.327 0.750 1.0 Cd Cd20 1 0.961 0.634 0.750 1.0 Cd Cd21 1 0.961 0.327 0.750 1.0 Cd Cd22 1 0.673 0.039 0.750 1.0 Cd Cd23 1 0.327 0.961 0.250 1.0 Cd Cd24 1 0.634 0.673 0.250 1.0 Cd Cd25 1 0.039 0.366 0.250 1.0 Cd Cd26 1 0.161 0.321 0.973 1.0 Cd Cd27 1 0.839 0.161 0.473 1.0 Cd Cd28 1 0.321 0.161 0.473 1.0 Cd Cd29 1 0.679 0.839 0.973 1.0 Cd Cd30 1 0.161 0.839 0.973 1.0 Cd Cd31 1 0.839 0.679 0.027 1.0 Cd Cd32 1 0.839 0.161 0.027 1.0 Cd Cd33 1 0.839 0.679 0.473 1.0 Cd Cd34 1 0.321 0.161 0.027 1.0 Cd Cd35 1 0.679 0.839 0.527 1.0 Cd Cd36 1 0.161 0.321 0.527 1.0 Cd Cd37 1 0.161 0.839 0.527 1.0 [/CIF]

SrCaSmMnO6

F-43m

cubic

SrCaSmMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Ca(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. 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 Sr(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Sm(1) is bonded to six equivalent O(1) atoms to form SmO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Sm(1), and one Mn(1) atom.

SrCaSmMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Ca(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.93 Å. 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 Sr(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.93 Å. Sm(1) is bonded to six equivalent O(1) atoms to form SmO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sm(1)-O(1) bond lengths are 2.24 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(1) bond lengths are 1.90 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Sm(1), and one Mn(1) atom.

[CIF] data_SrCaSmMnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.852 _cell_length_b 5.852 _cell_length_c 5.852 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaSmMnO6 _chemical_formula_sum 'Sr1 Ca1 Sm1 Mn1 O6' _cell_volume 141.712 _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 Ca Ca1 1 0.750 0.750 0.750 1.0 Sm Sm2 1 0.500 0.500 0.500 1.0 Mn Mn3 1 0.000 0.000 0.000 1.0 O O4 1 0.771 0.229 0.229 1.0 O O5 1 0.229 0.771 0.771 1.0 O O6 1 0.771 0.229 0.771 1.0 O O7 1 0.229 0.771 0.229 1.0 O O8 1 0.771 0.771 0.229 1.0 O O9 1 0.229 0.229 0.771 1.0 [/CIF]

RbGa(SO4)2

P321

trigonal

RbGa(SO4)2 crystallizes in the trigonal P321 space group. Rb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent Rb(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Ga(1)O6 pentagonal pyramids. Ga(1) is bonded to six equivalent O(1) atoms to form distorted GaO6 pentagonal pyramids that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent Rb(1)O12 cuboctahedra. S(1) is bonded to one O(2) and three equivalent O(1) atoms to form SO4 tetrahedra that share corners with three equivalent Ga(1)O6 pentagonal pyramids and edges with three equivalent Rb(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Rb(1), one Ga(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one S(1) atom.

RbGa(SO4)2 crystallizes in the trigonal P321 space group. Rb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent Rb(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Ga(1)O6 pentagonal pyramids. All Rb(1)-O(1) bond lengths are 3.41 Å. All Rb(1)-O(2) bond lengths are 3.02 Å. Ga(1) is bonded to six equivalent O(1) atoms to form distorted GaO6 pentagonal pyramids that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent Rb(1)O12 cuboctahedra. All Ga(1)-O(1) bond lengths are 2.00 Å. S(1) is bonded to one O(2) and three equivalent O(1) atoms to form SO4 tetrahedra that share corners with three equivalent Ga(1)O6 pentagonal pyramids and edges with three equivalent Rb(1)O12 cuboctahedra. The S(1)-O(2) bond length is 1.46 Å. All S(1)-O(1) bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Rb(1), one Ga(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one S(1) atom.

[CIF] data_RbGa(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.878 _cell_length_b 4.878 _cell_length_c 8.622 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGa(SO4)2 _chemical_formula_sum 'Rb1 Ga1 S2 O8' _cell_volume 177.639 _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 0.000 0.000 0.500 1.0 Ga Ga1 1 0.000 0.000 0.000 1.0 S S2 1 0.333 0.667 0.205 1.0 S S3 1 0.667 0.333 0.795 1.0 O O4 1 0.085 0.349 0.147 1.0 O O5 1 0.651 0.736 0.147 1.0 O O6 1 0.349 0.085 0.853 1.0 O O7 1 0.264 0.915 0.147 1.0 O O8 1 0.736 0.651 0.853 1.0 O O9 1 0.915 0.264 0.853 1.0 O O10 1 0.333 0.667 0.374 1.0 O O11 1 0.667 0.333 0.626 1.0 [/CIF]

BaHo(CoO3)2

P4/mmm

tetragonal

BaHo(CoO3)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ho(1)O12 cuboctahedra, faces with two equivalent Ho(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Ho(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form HoO12 cuboctahedra that share corners with four equivalent Ho(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ho(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ho(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ho(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ho(1), and two equivalent Co(1) atoms.

BaHo(CoO3)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ho(1)O12 cuboctahedra, faces with two equivalent Ho(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. All Ba(1)-O(2) bond lengths are 2.70 Å. All Ba(1)-O(3) bond lengths are 2.97 Å. Ho(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form HoO12 cuboctahedra that share corners with four equivalent Ho(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ho(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. All Ho(1)-O(1) bond lengths are 2.70 Å. All Ho(1)-O(3) bond lengths are 2.53 Å. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ho(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Co(1)-O(1) bond length is 1.92 Å. The Co(1)-O(2) bond length is 2.01 Å. All Co(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ho(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ho(1), and two equivalent Co(1) atoms.

[CIF] data_BaHo(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.819 _cell_length_b 3.819 _cell_length_c 7.857 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHo(CoO3)2 _chemical_formula_sum 'Ba1 Ho1 Co2 O6' _cell_volume 114.591 _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 Ba Ba0 1 0.500 0.500 0.500 1.0 Ho Ho1 1 0.500 0.500 0.000 1.0 Co Co2 1 0.000 0.000 0.756 1.0 Co Co3 1 0.000 0.000 0.244 1.0 O O4 1 0.000 0.000 0.000 1.0 O O5 1 0.000 0.000 0.500 1.0 O O6 1 0.500 0.000 0.789 1.0 O O7 1 0.000 0.500 0.789 1.0 O O8 1 0.500 0.000 0.211 1.0 O O9 1 0.000 0.500 0.211 1.0 [/CIF]

MgTi(SO4)3

R3c

trigonal

MgTi(SO4)3 crystallizes in the trigonal R3c space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom.

MgTi(SO4)3 crystallizes in the trigonal R3c space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Mg(1)-O(1) bond lengths are 2.02 Å. All Mg(1)-O(3) bond lengths are 2.01 Å. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Ti(1)-O(2) bond lengths are 2.00 Å. All Ti(1)-O(4) bond lengths are 1.97 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. The S(1)-O(1) bond length is 1.45 Å. The S(1)-O(2) bond length is 1.52 Å. The S(1)-O(3) bond length is 1.44 Å. The S(1)-O(4) bond length is 1.52 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom.

[CIF] data_MgTi(SO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.599 _cell_length_b 8.599 _cell_length_c 8.908 _cell_angle_alpha 61.140 _cell_angle_beta 61.140 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi(SO4)3 _chemical_formula_sum 'Mg2 Ti2 S6 O24' _cell_volume 473.678 _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 Mg Mg0 1 0.355 0.355 0.936 1.0 Mg Mg1 1 0.855 0.855 0.436 1.0 O O2 1 0.275 0.125 0.089 1.0 O O3 1 0.511 0.275 0.089 1.0 O O4 1 0.125 0.511 0.089 1.0 O O5 1 0.625 0.775 0.589 1.0 O O6 1 0.011 0.625 0.589 1.0 O O7 1 0.775 0.011 0.589 1.0 O O8 1 0.730 0.868 0.912 1.0 O O9 1 0.490 0.730 0.912 1.0 O O10 1 0.868 0.490 0.912 1.0 O O11 1 0.368 0.230 0.412 1.0 O O12 1 0.990 0.368 0.412 1.0 O O13 1 0.230 0.990 0.412 1.0 O O14 1 0.586 0.207 0.778 1.0 O O15 1 0.428 0.586 0.778 1.0 O O16 1 0.207 0.428 0.778 1.0 O O17 1 0.707 0.086 0.278 1.0 O O18 1 0.928 0.707 0.278 1.0 O O19 1 0.086 0.928 0.278 1.0 O O20 1 0.424 0.789 0.223 1.0 O O21 1 0.563 0.424 0.223 1.0 O O22 1 0.789 0.563 0.223 1.0 O O23 1 0.289 0.924 0.723 1.0 O O24 1 0.063 0.289 0.723 1.0 O O25 1 0.924 0.063 0.723 1.0 S S26 1 0.249 0.963 0.247 1.0 S S27 1 0.541 0.249 0.247 1.0 S S28 1 0.963 0.541 0.247 1.0 S S29 1 0.463 0.749 0.747 1.0 S S30 1 0.041 0.463 0.747 1.0 S S31 1 0.749 0.041 0.747 1.0 Ti Ti32 1 0.645 0.645 0.066 1.0 Ti Ti33 1 0.145 0.145 0.566 1.0 [/CIF]

NaAlTe2

I4/mcm

tetragonal

NaAlTe2 crystallizes in the tetragonal I4/mcm space group. Na(1) is bonded in a 8-coordinate geometry to eight equivalent Te(1) atoms. Al(1) is bonded to four equivalent Te(1) atoms to form edge-sharing AlTe4 tetrahedra. Te(1) is bonded in a 6-coordinate geometry to four equivalent Na(1) and two equivalent Al(1) atoms.

NaAlTe2 crystallizes in the tetragonal I4/mcm space group. Na(1) is bonded in a 8-coordinate geometry to eight equivalent Te(1) atoms. All Na(1)-Te(1) bond lengths are 3.51 Å. Al(1) is bonded to four equivalent Te(1) atoms to form edge-sharing AlTe4 tetrahedra. All Al(1)-Te(1) bond lengths are 2.64 Å. Te(1) is bonded in a 6-coordinate geometry to four equivalent Na(1) and two equivalent Al(1) atoms.

[CIF] data_NaAlTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.851 _cell_length_b 6.774 _cell_length_c 6.774 _cell_angle_alpha 75.184 _cell_angle_beta 59.624 _cell_angle_gamma 59.624 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlTe2 _chemical_formula_sum 'Na2 Al2 Te4' _cell_volume 233.947 _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 0.250 0.000 0.000 1.0 Na Na1 1 0.750 0.000 0.000 1.0 Al Al2 1 0.250 0.500 0.500 1.0 Al Al3 1 0.750 0.500 0.500 1.0 Te Te4 1 0.172 0.500 0.155 1.0 Te Te5 1 0.328 0.845 0.500 1.0 Te Te6 1 0.672 0.155 0.500 1.0 Te Te7 1 0.828 0.500 0.845 1.0 [/CIF]

Ce4Ni3Bi8

P-4m2

tetragonal

Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 11-coordinate geometry to two equivalent Ni(2), two equivalent Bi(1), two equivalent Bi(2), and five equivalent Bi(3) atoms. In the second Ce site, Ce(2) is bonded to four equivalent Ni(1,3); two equivalent Bi(1); two equivalent Bi(2); and four equivalent Bi(4) atoms to form a mixture of distorted corner, edge, and face-sharing CeNi4Bi8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1,3) is bonded in a distorted body-centered cubic geometry to four equivalent Ce(2) and four equivalent Bi(4) atoms. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to four equivalent Ce(1) and four equivalent Bi(3) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and four equivalent Bi(2) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and four equivalent Bi(1) atoms. In the third Bi site, Bi(3) is bonded in a 7-coordinate geometry to five equivalent Ce(1) and two equivalent Ni(2) atoms. In the fourth Bi site, Bi(4) is bonded in a 8-coordinate geometry to four equivalent Ce(2) and four equivalent Ni(1,3) atoms.

Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 11-coordinate geometry to two equivalent Ni(2), two equivalent Bi(1), two equivalent Bi(2), and five equivalent Bi(3) atoms. Both Ce(1)-Ni(2) bond lengths are 3.15 Å. Both Ce(1)-Bi(1) bond lengths are 3.50 Å. Both Ce(1)-Bi(2) bond lengths are 3.49 Å. There are four shorter (3.34 Å) and one longer (3.47 Å) Ce(1)-Bi(3) bond length. In the second Ce site, Ce(2) is bonded to four equivalent Ni(1,3); two equivalent Bi(1); two equivalent Bi(2); and four equivalent Bi(4) atoms to form a mixture of distorted corner, edge, and face-sharing CeNi4Bi8 cuboctahedra. All Ce(2)-Ni(1,3) bond lengths are 3.21 Å. Both Ce(2)-Bi(1) bond lengths are 3.47 Å. Both Ce(2)-Bi(2) bond lengths are 3.48 Å. All Ce(2)-Bi(4) bond lengths are 3.35 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1,3) is bonded in a distorted body-centered cubic geometry to four equivalent Ce(2) and four equivalent Bi(4) atoms. All Ni(1,3)-Bi(4) bond lengths are 2.65 Å. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to four equivalent Ce(1) and four equivalent Bi(3) atoms. All Ni(2)-Bi(3) bond lengths are 2.63 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and four equivalent Bi(2) atoms. All Bi(1)-Bi(2) bond lengths are 3.23 Å. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and four equivalent Bi(1) atoms. In the third Bi site, Bi(3) is bonded in a 7-coordinate geometry to five equivalent Ce(1) and two equivalent Ni(2) atoms. In the fourth Bi site, Bi(4) is bonded in a 8-coordinate geometry to four equivalent Ce(2) and four equivalent Ni(1,3) atoms.

[CIF] data_Ce4Ni3Bi8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.563 _cell_length_b 4.563 _cell_length_c 19.400 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4Ni3Bi8 _chemical_formula_sum 'Ce4 Ni3 Bi8' _cell_volume 403.973 _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 Ce Ce0 1 0.500 0.000 0.112 1.0 Ce Ce1 1 0.500 0.000 0.616 1.0 Ce Ce2 1 0.000 0.500 0.888 1.0 Ce Ce3 1 0.000 0.500 0.384 1.0 Ni Ni4 1 0.500 0.500 0.500 1.0 Ni Ni5 1 0.000 0.000 0.000 1.0 Ni Ni6 1 0.000 0.000 0.500 1.0 Bi Bi7 1 0.500 0.500 0.751 1.0 Bi Bi8 1 0.500 0.500 0.249 1.0 Bi Bi9 1 0.000 0.000 0.752 1.0 Bi Bi10 1 0.000 0.000 0.248 1.0 Bi Bi11 1 0.500 0.000 0.933 1.0 Bi Bi12 1 0.500 0.000 0.431 1.0 Bi Bi13 1 0.000 0.500 0.067 1.0 Bi Bi14 1 0.000 0.500 0.569 1.0 [/CIF]

SrIn5

P6/mmm

hexagonal

SrIn5 crystallizes in the hexagonal P6/mmm space group. Sr(1) is bonded in a hexagonal planar geometry to six equivalent In(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent In(1) and four equivalent In(2) atoms to form a mixture of distorted corner, edge, and face-sharing InIn8 cuboctahedra. In the second In site, In(2) is bonded in a 9-coordinate geometry to three equivalent Sr(1) and six equivalent In(1) atoms.

SrIn5 crystallizes in the hexagonal P6/mmm space group. Sr(1) is bonded in a hexagonal planar geometry to six equivalent In(2) atoms. All Sr(1)-In(2) bond lengths are 3.70 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent In(1) and four equivalent In(2) atoms to form a mixture of distorted corner, edge, and face-sharing InIn8 cuboctahedra. All In(1)-In(1) bond lengths are 3.20 Å. All In(1)-In(2) bond lengths are 3.18 Å. In the second In site, In(2) is bonded in a 9-coordinate geometry to three equivalent Sr(1) and six equivalent In(1) atoms.

[CIF] data_SrIn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.409 _cell_length_b 6.409 _cell_length_c 5.172 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn5 _chemical_formula_sum 'Sr1 In5' _cell_volume 183.946 _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 Sr Sr0 1 0.000 0.000 0.000 1.0 In In1 1 0.500 0.000 0.500 1.0 In In2 1 0.000 0.500 0.500 1.0 In In3 1 0.500 0.500 0.500 1.0 In In4 1 0.333 0.667 0.000 1.0 In In5 1 0.667 0.333 0.000 1.0 [/CIF]

Pd4Si

R-3m

trigonal

Pd4Si crystallizes in the trigonal R-3m space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to three equivalent Pd(2) and three equivalent Si(1) atoms. In the second Pd site, Pd(2) is bonded to three equivalent Pd(1) and nine equivalent Pd(2) atoms to form a mixture of face, corner, and edge-sharing PdPd12 cuboctahedra. Si(1) is bonded in a 6-coordinate geometry to six equivalent Pd(1) atoms.

Pd4Si crystallizes in the trigonal R-3m space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to three equivalent Pd(2) and three equivalent Si(1) atoms. All Pd(1)-Pd(2) bond lengths are 2.86 Å. All Pd(1)-Si(1) bond lengths are 2.46 Å. In the second Pd site, Pd(2) is bonded to three equivalent Pd(1) and nine equivalent Pd(2) atoms to form a mixture of face, corner, and edge-sharing PdPd12 cuboctahedra. There are three shorter (2.79 Å) and six longer (2.87 Å) Pd(2)-Pd(2) bond lengths. Si(1) is bonded in a 6-coordinate geometry to six equivalent Pd(1) atoms.

[CIF] data_SiPd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.655 _cell_length_b 10.655 _cell_length_c 10.655 _cell_angle_alpha 15.506 _cell_angle_beta 15.506 _cell_angle_gamma 15.506 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPd4 _chemical_formula_sum 'Si1 Pd4' _cell_volume 75.321 _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 0.000 0.000 0.000 1.0 Pd Pd1 1 0.609 0.609 0.609 1.0 Pd Pd2 1 0.202 0.202 0.202 1.0 Pd Pd3 1 0.798 0.798 0.798 1.0 Pd Pd4 1 0.391 0.391 0.391 1.0 [/CIF]

Cs2GeSe3

C2/m

monoclinic

Cs2GeSe3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent Cs(1)Se7 pentagonal bipyramids, corners with three equivalent Ge(1)Se4 tetrahedra, edges with four equivalent Cs(1)Se7 pentagonal bipyramids, and edges with three equivalent Ge(1)Se4 tetrahedra. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. Ge(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form GeSe4 tetrahedra that share corners with three equivalent Cs(1)Se7 pentagonal bipyramids, edges with three equivalent Cs(1)Se7 pentagonal bipyramids, and an edgeedge with one Ge(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SeCs5Ge octahedra. The corner-sharing octahedral tilt angles range from 3-76°. In the second Se site, Se(2) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SeCs5Ge octahedra. The corner-sharing octahedral tilt angles range from 3-76°. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ge(1) atoms.

Cs2GeSe3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent Cs(1)Se7 pentagonal bipyramids, corners with three equivalent Ge(1)Se4 tetrahedra, edges with four equivalent Cs(1)Se7 pentagonal bipyramids, and edges with three equivalent Ge(1)Se4 tetrahedra. There is one shorter (3.60 Å) and one longer (3.61 Å) Cs(1)-Se(2) bond length. Both Cs(1)-Se(3) bond lengths are 3.81 Å. There is one shorter (3.65 Å) and two longer (3.77 Å) Cs(1)-Se(1) bond lengths. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. There is one shorter (3.64 Å) and one longer (3.87 Å) Cs(2)-Se(1) bond length. Both Cs(2)-Se(3) bond lengths are 4.15 Å. There is one shorter (3.65 Å) and two longer (3.80 Å) Cs(2)-Se(2) bond lengths. Ge(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form GeSe4 tetrahedra that share corners with three equivalent Cs(1)Se7 pentagonal bipyramids, edges with three equivalent Cs(1)Se7 pentagonal bipyramids, and an edgeedge with one Ge(1)Se4 tetrahedra. The Ge(1)-Se(1) bond length is 2.30 Å. The Ge(1)-Se(2) bond length is 2.31 Å. Both Ge(1)-Se(3) bond lengths are 2.45 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SeCs5Ge octahedra. The corner-sharing octahedral tilt angles range from 3-76°. In the second Se site, Se(2) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SeCs5Ge octahedra. The corner-sharing octahedral tilt angles range from 3-76°. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ge(1) atoms.

[CIF] data_Cs2GeSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.136 _cell_length_b 8.136 _cell_length_c 10.473 _cell_angle_alpha 59.757 _cell_angle_beta 59.757 _cell_angle_gamma 54.937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2GeSe3 _chemical_formula_sum 'Cs4 Ge2 Se6' _cell_volume 467.191 _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 0.583 0.583 0.138 1.0 Cs Cs1 1 0.417 0.417 0.862 1.0 Cs Cs2 1 0.804 0.804 0.320 1.0 Cs Cs3 1 0.196 0.196 0.680 1.0 Ge Ge4 1 0.116 0.116 0.319 1.0 Ge Ge5 1 0.884 0.884 0.681 1.0 Se Se6 1 0.110 0.110 0.104 1.0 Se Se7 1 0.890 0.890 0.896 1.0 Se Se8 1 0.292 0.292 0.275 1.0 Se Se9 1 0.708 0.708 0.725 1.0 Se Se10 1 0.238 0.762 0.500 1.0 Se Se11 1 0.762 0.238 0.500 1.0 [/CIF]

BeSiO3

Pm-3m

cubic

BeSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-41-7 atom inside a SiO3 framework. In the SiO3 framework, Si(1) is bonded to six equivalent O(1) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Si(1) atoms.

BeSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-41-7 atom inside a SiO3 framework. In the SiO3 framework, Si(1) is bonded to six equivalent O(1) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedra are not tilted. All Si(1)-O(1) bond lengths are 1.74 Å. O(1) is bonded in a linear geometry to two equivalent Si(1) atoms.

[CIF] data_BeSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.477 _cell_length_b 3.477 _cell_length_c 3.477 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiO3 _chemical_formula_sum 'Be1 Si1 O3' _cell_volume 42.049 _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 Be Be0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.500 0.500 0.500 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]

YbZn3

P6_3/mmc

hexagonal

YbZn3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of corner and face-sharing YbZn12 cuboctahedra. Zn(1) is bonded in a 10-coordinate geometry to four equivalent Yb(1) and six equivalent Zn(1) atoms.

YbZn3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of corner and face-sharing YbZn12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.11 Å) Yb(1)-Zn(1) bond lengths. Zn(1) is bonded in a 10-coordinate geometry to four equivalent Yb(1) and six equivalent Zn(1) atoms. There are two shorter (2.80 Å) and four longer (2.83 Å) Zn(1)-Zn(1) bond lengths.

[CIF] data_YbZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.217 _cell_length_b 6.217 _cell_length_c 4.647 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbZn3 _chemical_formula_sum 'Yb2 Zn6' _cell_volume 155.562 _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 Yb Yb0 1 0.333 0.667 0.750 1.0 Yb Yb1 1 0.667 0.333 0.250 1.0 Zn Zn2 1 0.150 0.301 0.250 1.0 Zn Zn3 1 0.699 0.850 0.250 1.0 Zn Zn4 1 0.150 0.850 0.250 1.0 Zn Zn5 1 0.850 0.699 0.750 1.0 Zn Zn6 1 0.301 0.150 0.750 1.0 Zn Zn7 1 0.850 0.150 0.750 1.0 [/CIF]

Ti3MnSb2(PO4)6

R3

trigonal

Ti3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(4) and three equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Sb(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Sb(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom.

Ti3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(1)-O(2) bond lengths are 2.12 Å. All Ti(1)-O(5) bond lengths are 1.97 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(2)-O(1) bond lengths are 1.91 Å. All Ti(2)-O(4) bond lengths are 2.08 Å. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(3)-O(7) bond lengths are 2.14 Å. All Ti(3)-O(8) bond lengths are 1.96 Å. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Mn(1)-O(3) bond lengths are 2.04 Å. All Mn(1)-O(6) bond lengths are 2.28 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Sb(1)-O(2) bond lengths are 2.43 Å. All Sb(1)-O(6) bond lengths are 2.24 Å. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(4) and three equivalent O(7) atoms. All Sb(2)-O(4) bond lengths are 2.34 Å. All Sb(2)-O(7) bond lengths are 2.42 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.59 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Sb(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Sb(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom.

[CIF] data_Ti3MnSb2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.900 _cell_length_b 8.900 _cell_length_c 8.900 _cell_angle_alpha 59.049 _cell_angle_beta 59.049 _cell_angle_gamma 59.049 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3MnSb2(PO4)6 _chemical_formula_sum 'Ti3 Mn1 Sb2 P6 O24' _cell_volume 487.616 _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 0.147 0.147 0.147 1.0 Ti Ti1 1 0.350 0.350 0.350 1.0 Ti Ti2 1 0.649 0.649 0.649 1.0 Mn Mn3 1 0.848 0.848 0.848 1.0 Sb Sb4 1 0.995 0.995 0.995 1.0 Sb Sb5 1 0.497 0.497 0.497 1.0 P P6 1 0.047 0.454 0.750 1.0 P P7 1 0.454 0.750 0.047 1.0 P P8 1 0.254 0.958 0.539 1.0 P P9 1 0.539 0.254 0.958 1.0 P P10 1 0.958 0.539 0.254 1.0 P P11 1 0.750 0.047 0.454 1.0 O O12 1 0.113 0.494 0.317 1.0 O O13 1 0.317 0.113 0.494 1.0 O O14 1 0.067 0.262 0.913 1.0 O O15 1 0.494 0.317 0.113 1.0 O O16 1 0.027 0.604 0.799 1.0 O O17 1 0.238 0.426 0.582 1.0 O O18 1 0.262 0.913 0.067 1.0 O O19 1 0.426 0.582 0.238 1.0 O O20 1 0.195 0.997 0.385 1.0 O O21 1 0.582 0.238 0.426 1.0 O O22 1 0.094 0.944 0.731 1.0 O O23 1 0.385 0.195 0.997 1.0 O O24 1 0.604 0.799 0.027 1.0 O O25 1 0.913 0.067 0.262 1.0 O O26 1 0.420 0.768 0.557 1.0 O O27 1 0.799 0.027 0.604 1.0 O O28 1 0.557 0.420 0.768 1.0 O O29 1 0.731 0.094 0.944 1.0 O O30 1 0.768 0.557 0.420 1.0 O O31 1 0.997 0.385 0.195 1.0 O O32 1 0.495 0.697 0.886 1.0 O O33 1 0.944 0.731 0.094 1.0 O O34 1 0.697 0.886 0.495 1.0 O O35 1 0.886 0.495 0.697 1.0 [/CIF]

Dy2C3

I-43d

cubic

Dy2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. Dy(1) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. C(1) is bonded to four equivalent Dy(1) and one C(1) atom to form a mixture of distorted corner and edge-sharing CDy4C trigonal bipyramids.

Dy2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. Dy(1) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. There are three shorter (2.50 Å) and three longer (2.62 Å) Dy(1)-C(1) bond lengths. C(1) is bonded to four equivalent Dy(1) and one C(1) atom to form a mixture of distorted corner and edge-sharing CDy4C trigonal bipyramids. The C(1)-C(1) bond length is 1.33 Å.

[CIF] data_Dy2C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.110 _cell_length_b 7.110 _cell_length_c 7.110 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2C3 _chemical_formula_sum 'Dy8 C12' _cell_volume 276.694 _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 Dy Dy0 1 0.600 0.600 0.600 1.0 Dy Dy1 1 0.400 0.500 0.000 1.0 Dy Dy2 1 0.500 0.000 0.400 1.0 Dy Dy3 1 0.000 0.400 0.500 1.0 Dy Dy4 1 0.500 0.000 0.900 1.0 Dy Dy5 1 0.000 0.900 0.500 1.0 Dy Dy6 1 0.900 0.500 0.000 1.0 Dy Dy7 1 0.100 0.100 0.100 1.0 C C8 1 0.750 0.794 0.044 1.0 C C9 1 0.750 0.956 0.206 1.0 C C10 1 0.294 0.250 0.544 1.0 C C11 1 0.544 0.294 0.250 1.0 C C12 1 0.206 0.750 0.956 1.0 C C13 1 0.956 0.206 0.750 1.0 C C14 1 0.250 0.706 0.456 1.0 C C15 1 0.706 0.456 0.250 1.0 C C16 1 0.250 0.544 0.294 1.0 C C17 1 0.456 0.250 0.706 1.0 C C18 1 0.044 0.750 0.794 1.0 C C19 1 0.794 0.044 0.750 1.0 [/CIF]

Sr2VW

Fm-3m

cubic

Sr2VW is Heusler structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent V(1) and four equivalent W(1) atoms. V(1) is bonded in a body-centered cubic geometry to eight equivalent Sr(1) atoms. W(1) is bonded in a body-centered cubic geometry to eight equivalent Sr(1) atoms.

Sr2VW is Heusler structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent V(1) and four equivalent W(1) atoms. All Sr(1)-V(1) bond lengths are 3.34 Å. All Sr(1)-W(1) bond lengths are 3.34 Å. V(1) is bonded in a body-centered cubic geometry to eight equivalent Sr(1) atoms. W(1) is bonded in a body-centered cubic geometry to eight equivalent Sr(1) atoms.

[CIF] data_Sr2VW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.448 _cell_length_b 5.448 _cell_length_c 5.448 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2VW _chemical_formula_sum 'Sr2 V1 W1' _cell_volume 114.352 _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 V V2 1 0.000 0.000 0.000 1.0 W W3 1 0.500 0.500 0.500 1.0 [/CIF]

Li(CrS2)2

P2/m

monoclinic

Li(CrS2)2 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with eight equivalent Li(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing SLi2Cr3 trigonal bipyramids.

Li(CrS2)2 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Li(1)-S(1) bond lengths are 2.57 Å. All Li(1)-S(2) bond lengths are 2.58 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with eight equivalent Li(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Cr(1)-S(2) bond lengths are 2.39 Å. All Cr(1)-S(1) bond lengths are 2.38 Å. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Cr(2)-S(1) bond lengths are 2.38 Å. All Cr(2)-S(2) bond lengths are 2.39 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing SLi2Cr3 trigonal bipyramids.

[CIF] data_Li(CrS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.420 _cell_length_b 5.897 _cell_length_c 6.028 _cell_angle_alpha 89.737 _cell_angle_beta 89.998 _cell_angle_gamma 89.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(CrS2)2 _chemical_formula_sum 'Li1 Cr2 S4' _cell_volume 121.574 _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 Cr Cr0 1 0.500 0.500 0.500 1.0 Cr Cr1 1 0.000 0.000 0.500 1.0 Li Li2 1 1.000 1.000 1.000 1.0 S S3 1 1.000 0.332 0.722 1.0 S S4 1 0.500 0.833 0.725 1.0 S S5 1 0.500 0.167 0.275 1.0 S S6 1 1.000 0.668 0.278 1.0 [/CIF]

Ca5Cu2Cd

C2/m

monoclinic

Ca5Cu2Cd crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. In the third Ca site, Ca(3) is bonded to one Cu(1), two equivalent Cu(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cd(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one Cu(1) atom. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(4), four equivalent Ca(3), and one Cu(2) atom. Cd(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), and four equivalent Ca(3) atoms.

Ca5Cu2Cd crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. The Ca(1)-Cu(2) bond length is 3.21 Å. Both Ca(1)-Cu(1) bond lengths are 3.05 Å. Both Ca(1)-Cd(1) bond lengths are 3.36 Å. In the second Ca site, Ca(2) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. The Ca(2)-Cu(2) bond length is 3.20 Å. Both Ca(2)-Cu(1) bond lengths are 3.06 Å. Both Ca(2)-Cd(1) bond lengths are 3.36 Å. In the third Ca site, Ca(3) is bonded to one Cu(1), two equivalent Cu(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. The Ca(3)-Cu(1) bond length is 3.20 Å. Both Ca(3)-Cu(2) bond lengths are 3.06 Å. Both Ca(3)-Cd(1) bond lengths are 3.36 Å. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cd(1) atoms. Both Ca(4)-Cu(1) bond lengths are 3.20 Å. Both Ca(4)-Cu(2) bond lengths are 3.20 Å. Both Ca(4)-Cd(1) bond lengths are 3.68 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one Cu(1) atom. The Cu(1)-Cu(1) bond length is 2.48 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(4), four equivalent Ca(3), and one Cu(2) atom. The Cu(2)-Cu(2) bond length is 2.49 Å. Cd(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), and four equivalent Ca(3) atoms.

[CIF] data_Ca5CdCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.905 _cell_length_b 7.905 _cell_length_c 9.236 _cell_angle_alpha 115.295 _cell_angle_beta 115.295 _cell_angle_gamma 89.979 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5CdCu2 _chemical_formula_sum 'Ca10 Cd2 Cu4' _cell_volume 459.966 _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 Ca Ca0 1 0.029 0.529 0.721 1.0 Ca Ca1 1 0.691 0.191 0.721 1.0 Ca Ca2 1 0.191 0.029 0.721 1.0 Ca Ca3 1 0.529 0.691 0.721 1.0 Ca Ca4 1 0.971 0.471 0.279 1.0 Ca Ca5 1 0.309 0.809 0.279 1.0 Ca Ca6 1 0.809 0.971 0.279 1.0 Ca Ca7 1 0.471 0.309 0.279 1.0 Ca Ca8 1 0.500 0.500 0.000 1.0 Ca Ca9 1 0.000 0.000 0.000 1.0 Cd Cd10 1 0.250 0.250 0.500 1.0 Cd Cd11 1 0.750 0.750 0.500 1.0 Cu Cu12 1 0.889 0.611 0.000 1.0 Cu Cu13 1 0.111 0.389 0.000 1.0 Cu Cu14 1 0.611 0.111 1.000 1.0 Cu Cu15 1 0.389 0.889 0.000 1.0 [/CIF]

LiCu6OF11

P1

triclinic

LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(9) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one F(1), one F(10), one F(11), one F(3), and one F(9) atom. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF5 octahedra, and an edgeedge with one Cu(5)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(5)F6 octahedra, corners with two equivalent Cu(2)OF5 octahedra, and an edgeedge with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and one F(7) atom. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CuF6 octahedra that share corners with two equivalent Cu(3)OF5 octahedra, corners with four equivalent Cu(6)F6 octahedra, and an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-63°. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Cu(2)OF5 octahedra, corners with four equivalent Cu(5)F6 octahedra, and an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Cu(3), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom.

LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(9) atom. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-F(1) bond length is 1.87 Å. The Li(1)-F(2) bond length is 1.87 Å. The Li(1)-F(3) bond length is 2.05 Å. The Li(1)-F(4) bond length is 1.95 Å. The Li(1)-F(9) bond length is 2.44 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one F(1), one F(10), one F(11), one F(3), and one F(9) atom. The Cu(1)-F(1) bond length is 1.90 Å. The Cu(1)-F(10) bond length is 2.37 Å. The Cu(1)-F(11) bond length is 1.89 Å. The Cu(1)-F(3) bond length is 1.94 Å. The Cu(1)-F(9) bond length is 1.92 Å. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF5 octahedra, and an edgeedge with one Cu(5)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. The Cu(2)-O(1) bond length is 1.97 Å. The Cu(2)-F(1) bond length is 2.28 Å. The Cu(2)-F(11) bond length is 2.08 Å. The Cu(2)-F(3) bond length is 1.96 Å. The Cu(2)-F(8) bond length is 2.29 Å. The Cu(2)-F(9) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(5)F6 octahedra, corners with two equivalent Cu(2)OF5 octahedra, and an edgeedge with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. The Cu(3)-O(1) bond length is 1.91 Å. The Cu(3)-F(1) bond length is 2.38 Å. The Cu(3)-F(2) bond length is 1.96 Å. The Cu(3)-F(4) bond length is 2.01 Å. The Cu(3)-F(5) bond length is 1.96 Å. The Cu(3)-F(6) bond length is 2.39 Å. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and one F(7) atom. The Cu(4)-O(1) bond length is 1.87 Å. The Cu(4)-F(2) bond length is 2.07 Å. The Cu(4)-F(4) bond length is 2.09 Å. The Cu(4)-F(5) bond length is 1.98 Å. The Cu(4)-F(7) bond length is 2.17 Å. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CuF6 octahedra that share corners with two equivalent Cu(3)OF5 octahedra, corners with four equivalent Cu(6)F6 octahedra, and an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-63°. The Cu(5)-F(10) bond length is 1.94 Å. The Cu(5)-F(4) bond length is 2.49 Å. The Cu(5)-F(6) bond length is 1.95 Å. The Cu(5)-F(7) bond length is 1.94 Å. The Cu(5)-F(8) bond length is 1.95 Å. The Cu(5)-F(9) bond length is 2.37 Å. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Cu(2)OF5 octahedra, corners with four equivalent Cu(5)F6 octahedra, and an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. The Cu(6)-F(10) bond length is 1.95 Å. The Cu(6)-F(11) bond length is 2.18 Å. The Cu(6)-F(5) bond length is 2.24 Å. The Cu(6)-F(6) bond length is 1.97 Å. The Cu(6)-F(7) bond length is 2.00 Å. The Cu(6)-F(8) bond length is 2.01 Å. O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Cu(3), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom.

[CIF] data_LiCu6OF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.399 _cell_length_b 4.835 _cell_length_c 8.406 _cell_angle_alpha 92.839 _cell_angle_beta 94.338 _cell_angle_gamma 88.666 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu6OF11 _chemical_formula_sum 'Li1 Cu6 O1 F11' _cell_volume 218.493 _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 0.172 0.467 0.194 1.0 Cu Cu1 1 0.023 0.008 0.989 1.0 Cu Cu2 1 0.542 0.537 0.017 1.0 Cu Cu3 1 0.324 0.965 0.335 1.0 Cu Cu4 1 0.773 0.507 0.354 1.0 Cu Cu5 1 0.183 0.503 0.671 1.0 Cu Cu6 1 0.676 0.010 0.670 1.0 O O7 1 0.498 0.659 0.239 1.0 F F8 1 0.319 0.171 0.082 1.0 F F9 1 0.008 0.788 0.268 1.0 F F10 1 0.849 0.331 0.075 1.0 F F11 1 0.113 0.298 0.394 1.0 F F12 1 0.610 0.178 0.426 1.0 F F13 1 0.378 0.798 0.598 1.0 F F14 1 0.882 0.691 0.589 1.0 F F15 1 0.482 0.327 0.768 1.0 F F16 1 0.211 0.678 0.940 1.0 F F17 1 0.982 0.207 0.735 1.0 F F18 1 0.725 0.837 0.905 1.0 [/CIF]

Li5Mn(CoO4)2

C2/m

monoclinic

Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(4) 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 Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Co(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form distorted OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(2)Li5Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with five equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(2), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with five equivalent O(3)Li4Co2 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the fourth O site, O(4) is bonded to three equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li4Co2 octahedra, a cornercorner with one O(2)Li5Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with five equivalent O(4)Li3Mn2Co octahedra, and edges with five equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. The Li(1)-O(3) bond length is 2.01 Å. Both Li(1)-O(1) bond lengths are 2.11 Å. There is one shorter (2.16 Å) and two longer (2.24 Å) Li(1)-O(4) bond lengths. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(2)-O(1) bond length is 2.36 Å. Both Li(2)-O(3) bond lengths are 2.18 Å. There are two shorter (2.06 Å) and one longer (2.11 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Li(3)-O(3) bond lengths are 2.13 Å. All Li(3)-O(2) bond lengths are 2.11 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(4) 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 Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Mn(1)-O(1) bond lengths are 1.94 Å. All Mn(1)-O(4) bond lengths are 1.95 Å. Co(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. The Co(1)-O(2) bond length is 1.78 Å. The Co(1)-O(4) bond length is 2.30 Å. Both Co(1)-O(1) bond lengths are 2.07 Å. Both Co(1)-O(3) bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form distorted OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(2)Li5Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with five equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(2), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with five equivalent O(3)Li4Co2 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the fourth O site, O(4) is bonded to three equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li4Co2 octahedra, a cornercorner with one O(2)Li5Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with five equivalent O(4)Li3Mn2Co octahedra, and edges with five equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

[CIF] data_Li5Mn(CoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.133 _cell_length_b 5.133 _cell_length_c 10.211 _cell_angle_alpha 80.596 _cell_angle_beta 80.596 _cell_angle_gamma 32.845 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn(CoO4)2 _chemical_formula_sum 'Li5 Mn1 Co2 O8' _cell_volume 143.755 _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 0.750 0.750 0.867 1.0 Li Li1 1 0.257 0.257 0.616 1.0 Li Li2 1 0.743 0.743 0.384 1.0 Li Li3 1 0.250 0.250 0.133 1.0 Li Li4 1 0.000 0.000 0.500 1.0 Mn Mn5 1 0.000 0.000 0.000 1.0 Co Co6 1 0.509 0.509 0.731 1.0 Co Co7 1 0.491 0.491 0.269 1.0 O O8 1 0.109 0.109 0.823 1.0 O O9 1 0.622 0.622 0.576 1.0 O O10 1 0.114 0.114 0.303 1.0 O O11 1 0.610 0.610 0.055 1.0 O O12 1 0.390 0.390 0.945 1.0 O O13 1 0.886 0.886 0.697 1.0 O O14 1 0.378 0.378 0.424 1.0 O O15 1 0.891 0.891 0.177 1.0 [/CIF]

Li3Ga(BO3)2

P-1

triclinic

Li3Ga(BO3)2 is Clathrate-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Ga(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Li(1)O4 trigonal pyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Ga(1)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(3)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Ga(1)O4 tetrahedra, and an edgeedge with one Li(1)O4 trigonal pyramid. Ga(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form GaO4 tetrahedra that share corners with three equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(1), and one B(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Ga(1), and one B(2) atom to form distorted OLi2GaB trigonal pyramids that share corners with two equivalent O(4)Li3B trigonal pyramids and an edgeedge with one O(5)Li2GaB tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ga(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one B(1) atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ga(1), and one B(1) atom to form distorted OLi2GaB tetrahedra that share corners with three equivalent O(4)Li3B trigonal pyramids and an edgeedge with one O(2)Li2GaB trigonal pyramid. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Ga(1), and one B(1) atom.

Li3Ga(BO3)2 is Clathrate-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Ga(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Li(1)O4 trigonal pyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(4) bond length is 1.96 Å. There is one shorter (1.93 Å) and one longer (2.09 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Ga(1)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(3)O4 trigonal pyramids. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-O(5) bond length is 2.07 Å. The Li(2)-O(6) bond length is 1.95 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Ga(1)O4 tetrahedra, and an edgeedge with one Li(1)O4 trigonal pyramid. The Li(3)-O(1) bond length is 1.92 Å. The Li(3)-O(2) bond length is 2.31 Å. The Li(3)-O(4) bond length is 1.95 Å. The Li(3)-O(5) bond length is 2.03 Å. Ga(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form GaO4 tetrahedra that share corners with three equivalent Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Ga(1)-O(2) bond length is 1.85 Å. The Ga(1)-O(3) bond length is 1.85 Å. The Ga(1)-O(5) bond length is 1.92 Å. The Ga(1)-O(6) bond length is 1.85 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(1)-O(4) bond length is 1.35 Å. The B(1)-O(5) bond length is 1.42 Å. The B(1)-O(6) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(2)-O(1) bond length is 1.35 Å. The B(2)-O(2) bond length is 1.41 Å. The B(2)-O(3) bond length is 1.40 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(1), and one B(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Ga(1), and one B(2) atom to form distorted OLi2GaB trigonal pyramids that share corners with two equivalent O(4)Li3B trigonal pyramids and an edgeedge with one O(5)Li2GaB tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ga(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one B(1) atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ga(1), and one B(1) atom to form distorted OLi2GaB tetrahedra that share corners with three equivalent O(4)Li3B trigonal pyramids and an edgeedge with one O(2)Li2GaB trigonal pyramid. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Ga(1), and one B(1) atom.

[CIF] data_Li3Ga(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.975 _cell_length_b 6.528 _cell_length_c 8.090 _cell_angle_alpha 72.896 _cell_angle_beta 89.193 _cell_angle_gamma 89.678 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ga(BO3)2 _chemical_formula_sum 'Li6 Ga2 B4 O12' _cell_volume 251.113 _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 0.337 0.397 0.424 1.0 Li Li1 1 0.159 0.252 0.114 1.0 Li Li2 1 0.841 0.748 0.886 1.0 Li Li3 1 0.852 0.531 0.269 1.0 Li Li4 1 0.663 0.603 0.576 1.0 Li Li5 1 0.148 0.469 0.731 1.0 Ga Ga6 1 0.360 0.047 0.779 1.0 Ga Ga7 1 0.640 0.953 0.221 1.0 B B8 1 0.344 0.678 0.072 1.0 B B9 1 0.157 0.818 0.403 1.0 B B10 1 0.656 0.322 0.928 1.0 B B11 1 0.843 0.182 0.597 1.0 O O12 1 0.712 0.340 0.480 1.0 O O13 1 0.125 0.192 0.609 1.0 O O14 1 0.875 0.808 0.391 1.0 O O15 1 0.711 0.009 0.715 1.0 O O16 1 0.784 0.489 0.816 1.0 O O17 1 0.608 0.741 0.102 1.0 O O18 1 0.216 0.511 0.184 1.0 O O19 1 0.220 0.793 0.919 1.0 O O20 1 0.289 0.991 0.285 1.0 O O21 1 0.780 0.207 0.081 1.0 O O22 1 0.392 0.259 0.898 1.0 O O23 1 0.288 0.660 0.520 1.0 [/CIF]

Li8Mn7Fe(BO3)8

P1

triclinic

Li8Mn7Fe(BO3)8 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(1), one O(19), one O(2), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Mn(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(12), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(6)O4 tetrahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(13), one O(18), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(7)O4 tetrahedra, and an edgeedge with one Mn(4)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(11), one O(19), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Fe(1)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(14), one O(16), one O(24), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(8)O4 tetrahedra, and an edgeedge with one Mn(7)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(12), one O(15), one O(17), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Mn(3)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(13), one O(18), one O(20), and one O(21) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Mn(5)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(22), one O(23), one O(24), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(5)O4 tetrahedra, and an edgeedge with one Mn(1)O5 trigonal bipyramid. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(20), one O(22), one O(24), and one O(3) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Mn(7)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(2), one O(21), and one O(4) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(11), one O(17), one O(2), one O(7), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, an edgeedge with one Li(6)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(17), one O(18), one O(23), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(13), one O(14), one O(21), one O(23), and one O(4) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(7)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(15), one O(22), one O(3), and one O(5) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(16), one O(20), one O(6), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(15), one O(16), one O(19), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Mn(7)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(2) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(3) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(24) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(4) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(17), one O(19), and one O(20) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(23), one O(7), and one O(9) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Mn(6), and one B(5) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(6), and one B(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(2), one Mn(5), and one B(5) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(6), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(8), one Mn(7), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one Mn(3), and one B(8) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Mn(3), one Mn(4), and one B(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Mn(7), one Fe(1), and one B(8) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(1), one Mn(7), and one B(5) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded to one Li(4), one Mn(2), one Mn(3), and one B(6) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one Mn(2), and one B(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(7), one Mn(5), and one B(6) atom. In the fourteenth O site, O(14) is bonded to one Li(5), one Mn(4), one Mn(5), and one B(3) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(6), one Mn(6), one Fe(1), and one B(4) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(5), one Mn(7), one Fe(1), and one B(1) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(6), one Mn(3), one Mn(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(7), one Mn(4), and one B(1) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one B(7) atom. In the twentieth O site, O(20) is bonded to one Li(7), one Mn(1), one Mn(7), and one B(7) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(7), one Mn(2), one Mn(5), and one B(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(8), one Mn(1), one Mn(6), and one B(6) atom. In the twenty-third O site, O(23) is bonded to one Li(8), one Mn(4), one Mn(5), and one B(8) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(8), one Mn(1), and one B(4) atom.

Li8Mn7Fe(BO3)8 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(1), one O(19), one O(2), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Mn(6)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(19) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(12), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(6)O4 tetrahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. The Li(2)-O(12) bond length is 2.06 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(7) bond length is 1.95 Å. In the third Li site, Li(3) is bonded to one O(10), one O(13), one O(18), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(7)O4 tetrahedra, and an edgeedge with one Mn(4)O5 trigonal bipyramid. The Li(3)-O(10) bond length is 1.97 Å. The Li(3)-O(13) bond length is 1.96 Å. The Li(3)-O(18) bond length is 2.05 Å. The Li(3)-O(8) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(11), one O(19), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(4)-O(1) bond length is 1.95 Å. The Li(4)-O(11) bond length is 1.98 Å. The Li(4)-O(19) bond length is 2.05 Å. The Li(4)-O(9) bond length is 1.95 Å. In the fifth Li site, Li(5) is bonded to one O(14), one O(16), one O(24), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(8)O4 tetrahedra, and an edgeedge with one Mn(7)O5 trigonal bipyramid. The Li(5)-O(14) bond length is 1.97 Å. The Li(5)-O(16) bond length is 1.97 Å. The Li(5)-O(24) bond length is 1.95 Å. The Li(5)-O(6) bond length is 2.05 Å. In the sixth Li site, Li(6) is bonded to one O(12), one O(15), one O(17), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Mn(3)O5 trigonal bipyramid. The Li(6)-O(12) bond length is 1.95 Å. The Li(6)-O(15) bond length is 1.97 Å. The Li(6)-O(17) bond length is 1.95 Å. The Li(6)-O(7) bond length is 2.05 Å. In the seventh Li site, Li(7) is bonded to one O(13), one O(18), one O(20), and one O(21) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Mn(5)O5 trigonal bipyramid. The Li(7)-O(13) bond length is 2.05 Å. The Li(7)-O(18) bond length is 1.97 Å. The Li(7)-O(20) bond length is 1.98 Å. The Li(7)-O(21) bond length is 1.97 Å. In the eighth Li site, Li(8) is bonded to one O(22), one O(23), one O(24), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(4)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, a cornercorner with one Mn(7)O5 trigonal bipyramid, an edgeedge with one Li(5)O4 tetrahedra, and an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(8)-O(22) bond length is 1.96 Å. The Li(8)-O(23) bond length is 1.97 Å. The Li(8)-O(24) bond length is 2.05 Å. The Li(8)-O(6) bond length is 1.95 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(20), one O(22), one O(24), and one O(3) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Mn(7)O5 trigonal bipyramid. The Mn(1)-O(10) bond length is 2.22 Å. The Mn(1)-O(20) bond length is 2.13 Å. The Mn(1)-O(22) bond length is 2.43 Å. The Mn(1)-O(24) bond length is 2.10 Å. The Mn(1)-O(3) bond length is 2.09 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(2), one O(21), and one O(4) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. The Mn(2)-O(11) bond length is 2.21 Å. The Mn(2)-O(12) bond length is 2.10 Å. The Mn(2)-O(2) bond length is 2.13 Å. The Mn(2)-O(21) bond length is 2.09 Å. The Mn(2)-O(4) bond length is 2.43 Å. In the third Mn site, Mn(3) is bonded to one O(11), one O(17), one O(2), one O(7), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, an edgeedge with one Li(6)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. The Mn(3)-O(11) bond length is 2.13 Å. The Mn(3)-O(17) bond length is 2.42 Å. The Mn(3)-O(2) bond length is 2.21 Å. The Mn(3)-O(7) bond length is 2.11 Å. The Mn(3)-O(8) bond length is 2.08 Å. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(17), one O(18), one O(23), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. The Mn(4)-O(14) bond length is 2.13 Å. The Mn(4)-O(17) bond length is 2.08 Å. The Mn(4)-O(18) bond length is 2.11 Å. The Mn(4)-O(23) bond length is 2.21 Å. The Mn(4)-O(8) bond length is 2.43 Å. In the fifth Mn site, Mn(5) is bonded to one O(13), one O(14), one O(21), one O(23), and one O(4) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(7)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. The Mn(5)-O(13) bond length is 2.11 Å. The Mn(5)-O(14) bond length is 2.21 Å. The Mn(5)-O(21) bond length is 2.44 Å. The Mn(5)-O(23) bond length is 2.13 Å. The Mn(5)-O(4) bond length is 2.09 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(15), one O(22), one O(3), and one O(5) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Mn(6)-O(1) bond length is 2.11 Å. The Mn(6)-O(15) bond length is 2.22 Å. The Mn(6)-O(22) bond length is 2.09 Å. The Mn(6)-O(3) bond length is 2.44 Å. The Mn(6)-O(5) bond length is 2.12 Å. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(16), one O(20), one O(6), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Mn(7)-O(10) bond length is 2.13 Å. The Mn(7)-O(16) bond length is 2.48 Å. The Mn(7)-O(20) bond length is 2.20 Å. The Mn(7)-O(6) bond length is 2.10 Å. The Mn(7)-O(9) bond length is 2.08 Å. Fe(1) is bonded to one O(15), one O(16), one O(19), one O(5), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Mn(7)O5 trigonal bipyramid. The Fe(1)-O(15) bond length is 2.09 Å. The Fe(1)-O(16) bond length is 2.01 Å. The Fe(1)-O(19) bond length is 2.09 Å. The Fe(1)-O(5) bond length is 2.19 Å. The Fe(1)-O(9) bond length is 2.44 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(2) atom. The B(1)-O(16) bond length is 1.40 Å. The B(1)-O(18) bond length is 1.38 Å. The B(1)-O(2) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. The B(2)-O(5) bond length is 1.40 Å. The B(2)-O(6) bond length is 1.38 Å. The B(2)-O(8) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(3) atom. The B(3)-O(12) bond length is 1.38 Å. The B(3)-O(14) bond length is 1.40 Å. The B(3)-O(3) bond length is 1.39 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(24) atom. The B(4)-O(15) bond length is 1.41 Å. The B(4)-O(21) bond length is 1.39 Å. The B(4)-O(24) bond length is 1.38 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(4) atom. The B(5)-O(1) bond length is 1.38 Å. The B(5)-O(10) bond length is 1.41 Å. The B(5)-O(4) bond length is 1.39 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(22) atom. The B(6)-O(11) bond length is 1.40 Å. The B(6)-O(13) bond length is 1.38 Å. The B(6)-O(22) bond length is 1.39 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(17), one O(19), and one O(20) atom. The B(7)-O(17) bond length is 1.39 Å. The B(7)-O(19) bond length is 1.38 Å. The B(7)-O(20) bond length is 1.41 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(23), one O(7), and one O(9) atom. The B(8)-O(23) bond length is 1.41 Å. The B(8)-O(7) bond length is 1.38 Å. The B(8)-O(9) bond length is 1.39 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Mn(6), and one B(5) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(6), and one B(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(2), one Mn(5), and one B(5) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(6), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(8), one Mn(7), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one Mn(3), and one B(8) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Mn(3), one Mn(4), and one B(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Mn(7), one Fe(1), and one B(8) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(1), one Mn(7), and one B(5) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded to one Li(4), one Mn(2), one Mn(3), and one B(6) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(6), one Mn(2), and one B(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(7), one Mn(5), and one B(6) atom. In the fourteenth O site, O(14) is bonded to one Li(5), one Mn(4), one Mn(5), and one B(3) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(6), one Mn(6), one Fe(1), and one B(4) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(5), one Mn(7), one Fe(1), and one B(1) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(6), one Mn(3), one Mn(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(7), one Mn(4), and one B(1) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one B(7) atom. In the twentieth O site, O(20) is bonded to one Li(7), one Mn(1), one Mn(7), and one B(7) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(7), one Mn(2), one Mn(5), and one B(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(8), one Mn(1), one Mn(6), and one B(6) atom. In the twenty-third O site, O(23) is bonded to one Li(8), one Mn(4), one Mn(5), and one B(8) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(8), one Mn(1), and one B(4) atom.

[CIF] data_Li8Mn7Fe(BO3)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.961 _cell_length_b 8.075 _cell_length_c 8.305 _cell_angle_alpha 80.468 _cell_angle_beta 79.272 _cell_angle_gamma 81.665 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8Mn7Fe(BO3)8 _chemical_formula_sum 'Li8 Mn7 Fe1 B8 O24' _cell_volume 513.693 _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 0.303 0.151 0.220 1.0 Li Li1 1 0.197 0.348 0.781 1.0 Li Li2 1 0.697 0.348 0.282 1.0 Li Li3 1 0.198 0.850 0.284 1.0 Li Li4 1 0.803 0.151 0.718 1.0 Li Li5 1 0.302 0.651 0.718 1.0 Li Li6 1 0.803 0.651 0.219 1.0 Li Li7 1 0.697 0.849 0.781 1.0 Mn Mn8 1 0.677 0.009 0.080 1.0 Mn Mn9 1 0.177 0.509 0.080 1.0 Mn Mn10 1 0.324 0.492 0.420 1.0 Mn Mn11 1 0.676 0.508 0.581 1.0 Mn Mn12 1 0.824 0.491 0.919 1.0 Mn Mn13 1 0.322 0.991 0.918 1.0 Mn Mn14 1 0.823 0.989 0.419 1.0 Fe Fe15 1 0.173 0.012 0.582 1.0 B B16 1 0.004 0.331 0.404 1.0 B B17 1 0.497 0.167 0.595 1.0 B B18 1 0.502 0.332 0.904 1.0 B B19 1 0.002 0.833 0.902 1.0 B B20 1 0.999 0.168 0.096 1.0 B B21 1 0.499 0.669 0.096 1.0 B B22 1 0.500 0.833 0.406 1.0 B B23 1 0.998 0.668 0.596 1.0 O O24 1 0.133 0.043 0.122 1.0 O O25 1 0.168 0.348 0.311 1.0 O O26 1 0.473 0.187 0.017 1.0 O O27 1 0.026 0.313 0.984 1.0 O O28 1 0.332 0.151 0.687 1.0 O O29 1 0.632 0.043 0.622 1.0 O O30 1 0.132 0.543 0.623 1.0 O O31 1 0.526 0.313 0.483 1.0 O O32 1 0.026 0.813 0.483 1.0 O O33 1 0.834 0.152 0.189 1.0 O O34 1 0.334 0.653 0.188 1.0 O O35 1 0.368 0.457 0.876 1.0 O O36 1 0.633 0.544 0.123 1.0 O O37 1 0.667 0.347 0.812 1.0 O O38 1 0.166 0.849 0.807 1.0 O O39 1 0.979 0.186 0.519 1.0 O O40 1 0.473 0.686 0.517 1.0 O O41 1 0.868 0.454 0.379 1.0 O O42 1 0.366 0.958 0.383 1.0 O O43 1 0.664 0.848 0.312 1.0 O O44 1 0.975 0.688 0.016 1.0 O O45 1 0.526 0.814 0.983 1.0 O O46 1 0.833 0.653 0.688 1.0 O O47 1 0.867 0.958 0.877 1.0 [/CIF]

Na4Mg(NiO3)2

Cm

monoclinic

Na4Mg(NiO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 1-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. Mg(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with six equivalent Ni(1)O5 trigonal bipyramids. Ni(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form NiO5 trigonal bipyramids that share corners with three equivalent Mg(1)O4 tetrahedra, a cornercorner with one Ni(1)O5 trigonal bipyramid, and edges with two equivalent Ni(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal bipyramidal geometry to one Na(2), one Na(3), two equivalent Na(1), and one Mg(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(3), two equivalent Na(1), one Mg(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Mg(1), and two equivalent Ni(1) atoms.

Na4Mg(NiO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Na(1)-O(1) bond length is 2.28 Å. There is one shorter (2.36 Å) and one longer (2.73 Å) Na(1)-O(2) bond length. There is one shorter (2.43 Å) and one longer (2.72 Å) Na(1)-O(3) bond length. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(3) atoms. The Na(2)-O(1) bond length is 2.17 Å. The Na(2)-O(4) bond length is 2.46 Å. Both Na(2)-O(3) bond lengths are 2.30 Å. In the third Na site, Na(3) is bonded in a 1-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. The Na(3)-O(1) bond length is 2.22 Å. The Na(3)-O(4) bond length is 2.68 Å. Both Na(3)-O(2) bond lengths are 2.74 Å. There are two shorter (2.56 Å) and two longer (2.92 Å) Na(3)-O(3) bond lengths. Mg(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with six equivalent Ni(1)O5 trigonal bipyramids. The Mg(1)-O(1) bond length is 1.91 Å. The Mg(1)-O(4) bond length is 2.00 Å. Both Mg(1)-O(2) bond lengths are 2.04 Å. Ni(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form NiO5 trigonal bipyramids that share corners with three equivalent Mg(1)O4 tetrahedra, a cornercorner with one Ni(1)O5 trigonal bipyramid, and edges with two equivalent Ni(1)O5 trigonal bipyramids. The Ni(1)-O(4) bond length is 1.97 Å. There is one shorter (1.93 Å) and one longer (2.06 Å) Ni(1)-O(2) bond length. There is one shorter (1.90 Å) and one longer (1.94 Å) Ni(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal bipyramidal geometry to one Na(2), one Na(3), two equivalent Na(1), and one Mg(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(3), two equivalent Na(1), one Mg(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Mg(1), and two equivalent Ni(1) atoms.

[CIF] data_Na4Mg(NiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.389 _cell_length_b 5.389 _cell_length_c 6.740 _cell_angle_alpha 80.999 _cell_angle_beta 99.001 _cell_angle_gamma 57.567 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Mg(NiO3)2 _chemical_formula_sum 'Na4 Mg1 Ni2 O6' _cell_volume 156.272 _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 0.039 0.353 0.521 1.0 Na Na1 1 0.647 0.961 0.521 1.0 Na Na2 1 0.550 0.450 0.727 1.0 Na Na3 1 0.084 0.916 0.889 1.0 Mg Mg4 1 0.133 0.867 0.290 1.0 Ni Ni5 1 0.752 0.623 0.049 1.0 Ni Ni6 1 0.377 0.248 0.049 1.0 O O7 1 0.113 0.887 0.568 1.0 O O8 1 0.172 0.492 0.227 1.0 O O9 1 0.508 0.828 0.227 1.0 O O10 1 0.972 0.449 0.857 1.0 O O11 1 0.551 0.028 0.857 1.0 O O12 1 0.740 0.260 0.111 1.0 [/CIF]

ScPd2In

Fm-3m

cubic

ScPd2In 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 Pd(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent In(1) atoms. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms.

ScPd2In 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 Pd(1) atoms. All Sc(1)-Pd(1) bond lengths are 2.83 Å. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent In(1) atoms. All Pd(1)-In(1) bond lengths are 2.83 Å. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms.

[CIF] data_ScInPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.627 _cell_length_b 4.627 _cell_length_c 4.627 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInPd2 _chemical_formula_sum 'Sc1 In1 Pd2' _cell_volume 70.056 _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 0.500 0.500 0.500 1.0 In In1 1 0.000 0.000 0.000 1.0 Pd Pd2 1 0.750 0.750 0.750 1.0 Pd Pd3 1 0.250 0.250 0.250 1.0 [/CIF]

Li2AcSn

Fm-3m

cubic

Li2AcSn is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Ac(1) and four equivalent Sn(1) atoms. Ac(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Sn(1) atoms. Sn(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Li(1) and six equivalent Ac(1) atoms.

Li2AcSn is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Ac(1) and four equivalent Sn(1) atoms. All Li(1)-Ac(1) bond lengths are 3.13 Å. All Li(1)-Sn(1) bond lengths are 3.13 Å. Ac(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Sn(1) atoms. All Ac(1)-Sn(1) bond lengths are 3.61 Å. Sn(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Li(1) and six equivalent Ac(1) atoms.

[CIF] data_Li2AcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.107 _cell_length_b 5.107 _cell_length_c 5.107 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AcSn _chemical_formula_sum 'Li2 Ac1 Sn1' _cell_volume 94.174 _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 0.250 0.250 0.250 1.0 Li Li1 1 0.750 0.750 0.750 1.0 Ac Ac2 1 0.500 0.500 0.500 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

Fe3(PO4)4

P2_1/c

monoclinic

Fe3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra and corners with three equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-42°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

Fe3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Fe(1)-O(3) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 1.91 Å. The Fe(1)-O(7) bond length is 1.95 Å. The Fe(1)-O(8) bond length is 1.90 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both Fe(2)-O(1) bond lengths are 2.01 Å. Both Fe(2)-O(2) bond lengths are 2.13 Å. Both Fe(2)-O(4) bond lengths are 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra and corners with three equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-42°. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

[CIF] data_Fe3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.134 _cell_length_b 8.537 _cell_length_c 15.736 _cell_angle_alpha 66.790 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3(PO4)4 _chemical_formula_sum 'Fe6 P8 O32' _cell_volume 633.795 _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 Fe Fe0 1 0.907 0.823 0.197 1.0 Fe Fe1 1 0.593 0.823 0.697 1.0 Fe Fe2 1 0.407 0.177 0.303 1.0 Fe Fe3 1 0.093 0.177 0.803 1.0 Fe Fe4 1 0.000 0.500 0.500 1.0 Fe Fe5 1 0.500 0.500 0.000 1.0 P P6 1 0.441 0.078 0.116 1.0 P P7 1 0.004 0.475 0.148 1.0 P P8 1 0.059 0.078 0.616 1.0 P P9 1 0.996 0.525 0.852 1.0 P P10 1 0.496 0.475 0.648 1.0 P P11 1 0.941 0.922 0.384 1.0 P P12 1 0.559 0.922 0.884 1.0 P P13 1 0.504 0.525 0.352 1.0 O O14 1 0.432 0.251 0.033 1.0 O O15 1 0.932 0.749 0.467 1.0 O O16 1 0.721 0.449 0.122 1.0 O O17 1 0.221 0.551 0.378 1.0 O O18 1 0.809 0.025 0.881 1.0 O O19 1 0.691 0.025 0.381 1.0 O O20 1 0.817 0.487 0.937 1.0 O O21 1 0.401 0.314 0.729 1.0 O O22 1 0.523 0.370 0.325 1.0 O O23 1 0.068 0.251 0.533 1.0 O O24 1 0.568 0.749 0.967 1.0 O O25 1 0.599 0.686 0.271 1.0 O O26 1 0.317 0.513 0.563 1.0 O O27 1 0.023 0.630 0.175 1.0 O O28 1 0.683 0.487 0.437 1.0 O O29 1 0.099 0.314 0.229 1.0 O O30 1 0.901 0.686 0.771 1.0 O O31 1 0.183 0.513 0.063 1.0 O O32 1 0.831 0.970 0.603 1.0 O O33 1 0.669 0.970 0.103 1.0 O O34 1 0.477 0.630 0.675 1.0 O O35 1 0.309 0.975 0.619 1.0 O O36 1 0.279 0.551 0.878 1.0 O O37 1 0.012 0.104 0.706 1.0 O O38 1 0.191 0.975 0.119 1.0 O O39 1 0.488 0.104 0.206 1.0 O O40 1 0.779 0.449 0.622 1.0 O O41 1 0.512 0.896 0.794 1.0 O O42 1 0.977 0.370 0.825 1.0 O O43 1 0.988 0.896 0.294 1.0 O O44 1 0.331 0.030 0.897 1.0 O O45 1 0.169 0.030 0.397 1.0 [/CIF]

LuTc2

P6_3/mmc

hexagonal

LuTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded in a 12-coordinate geometry to three equivalent Tc(1) and nine equivalent Tc(2) atoms. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to six equivalent Lu(1) and six equivalent Tc(2) atoms to form a mixture of corner, edge, and face-sharing TcLu6Tc6 cuboctahedra. In the second Tc site, Tc(2) is bonded to six equivalent Lu(1), two equivalent Tc(1), and four equivalent Tc(2) atoms to form a mixture of corner, edge, and face-sharing TcLu6Tc6 cuboctahedra.

LuTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded in a 12-coordinate geometry to three equivalent Tc(1) and nine equivalent Tc(2) atoms. All Lu(1)-Tc(1) bond lengths are 3.10 Å. There are three shorter (3.10 Å) and six longer (3.11 Å) Lu(1)-Tc(2) bond lengths. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to six equivalent Lu(1) and six equivalent Tc(2) atoms to form a mixture of corner, edge, and face-sharing TcLu6Tc6 cuboctahedra. All Tc(1)-Tc(2) bond lengths are 2.69 Å. In the second Tc site, Tc(2) is bonded to six equivalent Lu(1), two equivalent Tc(1), and four equivalent Tc(2) atoms to form a mixture of corner, edge, and face-sharing TcLu6Tc6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.73 Å) Tc(2)-Tc(2) bond lengths.

[CIF] data_LuTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.292 _cell_length_b 5.291 _cell_length_c 8.722 _cell_angle_alpha 90.003 _cell_angle_beta 89.997 _cell_angle_gamma 119.991 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTc2 _chemical_formula_sum 'Lu4 Tc8' _cell_volume 211.514 _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 Lu Lu0 1 0.667 0.333 0.563 1.0 Lu Lu1 1 0.333 0.667 0.437 1.0 Lu Lu2 1 0.333 0.667 0.063 1.0 Lu Lu3 1 0.667 0.333 0.937 1.0 Tc Tc4 1 0.000 1.000 0.500 1.0 Tc Tc5 1 0.000 1.000 1.000 1.0 Tc Tc6 1 0.172 0.344 0.750 1.0 Tc Tc7 1 0.172 0.828 0.750 1.0 Tc Tc8 1 0.656 0.828 0.750 1.0 Tc Tc9 1 0.828 0.656 0.250 1.0 Tc Tc10 1 0.828 0.172 0.250 1.0 Tc Tc11 1 0.344 0.172 0.250 1.0 [/CIF]

Mg6TiFeO8

P4/mmm

tetragonal

Mg6TiFeO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ti(1), and one Fe(1) atom to form OMg4TiFe octahedra that share corners with six equivalent O(1)Mg4TiFe octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(1)Mg4TiFe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(1)Mg4TiFe octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(3)Mg4Fe2 octahedra, corners with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(1)Mg4TiFe octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6TiFeO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.18 Å. All Mg(1)-O(3) bond lengths are 2.14 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.17 Å. All Mg(2)-O(4) bond lengths are 2.14 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Mg(3)-O(3) bond length is 2.10 Å. The Mg(3)-O(4) bond length is 2.25 Å. Both Mg(3)-O(1) bond lengths are 2.15 Å. Both Mg(3)-O(2) bond lengths are 2.14 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-O(1) bond lengths are 2.05 Å. All Ti(1)-O(4) bond lengths are 2.14 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(1) bond lengths are 2.30 Å. All Fe(1)-O(3) bond lengths are 2.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ti(1), and one Fe(1) atom to form OMg4TiFe octahedra that share corners with six equivalent O(1)Mg4TiFe octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, and edges with four equivalent O(1)Mg4TiFe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Mg4Ti2 octahedra, corners with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(1)Mg4TiFe octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Ti(1) atoms to form OMg4Ti2 octahedra that share corners with two equivalent O(3)Mg4Fe2 octahedra, corners with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(4)Mg4Ti2 octahedra, edges with four equivalent O(1)Mg4TiFe octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg6TiFeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.699 _cell_length_b 4.275 _cell_length_c 4.275 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6TiFeO8 _chemical_formula_sum 'Mg6 Ti1 Fe1 O8' _cell_volume 158.974 _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 0.500 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Mg Mg2 1 0.242 0.000 0.500 1.0 Mg Mg3 1 0.758 0.000 0.500 1.0 Mg Mg4 1 0.242 0.500 0.000 1.0 Mg Mg5 1 0.758 0.500 0.000 1.0 Ti Ti6 1 0.500 0.000 0.000 1.0 Fe Fe7 1 0.000 0.000 0.000 1.0 O O8 1 0.264 0.000 0.000 1.0 O O9 1 0.736 0.000 0.000 1.0 O O10 1 0.250 0.500 0.500 1.0 O O11 1 0.750 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

Li2Mg3Ti6O16

P2_1

monoclinic

Li2Mg3Ti6O16 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(13), one O(2), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. In the second Li site, Li(2) is bonded to one O(14), one O(15), one O(4), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(12), one O(16), one O(6), and one O(7) atom to form MgO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form MgO4 tetrahedra that share a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the third Mg site, Mg(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form MgO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(13), one O(14), one O(15), and one O(16) atom to form TiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(3)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(13), one O(14), one O(15), and one O(2) atom to form TiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(3)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), one O(14), one O(16), one O(3), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mg(2)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(3)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, and an edgeedge with one Ti(5)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(2), one Ti(3), and one Ti(4) atom to form OLiMgTi2 trigonal pyramids that share a cornercorner with one O(2)LiMgTi2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(8)Li2Ti2 trigonal pyramids, an edgeedge with one O(13)LiMgTi2 trigonal pyramid, an edgeedge with one O(2)LiMgTi2 trigonal pyramid, and an edgeedge with one O(11)MgTi3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Mg(2), one Ti(3), and one Ti(5) atom to form distorted OLiMgTi2 trigonal pyramids that share a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(8)Li2Ti2 trigonal pyramids, an edgeedge with one O(1)LiMgTi2 trigonal pyramid, an edgeedge with one O(13)LiMgTi2 trigonal pyramid, and an edgeedge with one O(11)MgTi3 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), one Ti(2), and one Ti(6) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(2), and one Ti(3) atom to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, corners with two equivalent O(1)LiMgTi2 trigonal pyramids, corners with two equivalent O(2)LiMgTi2 trigonal pyramids, an edgeedge with one O(8)Li2Ti2 trigonal pyramid, an edgeedge with one O(7)LiMgTi2 trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted OMgTi3 trigonal pyramids that share a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(2)LiMgTi2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, an edgeedge with one O(4)Li2Ti2 trigonal pyramid, an edgeedge with one O(8)Li2Ti2 trigonal pyramid, and an edgeedge with one O(7)LiMgTi2 trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Mg(1), one Ti(1), and one Ti(2) atom to form distorted OLiMgTi2 trigonal pyramids that share a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(2)LiMgTi2 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, an edgeedge with one O(4)Li2Ti2 trigonal pyramid, an edgeedge with one O(8)Li2Ti2 trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Ti(1), and one Ti(3) atom to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, corners with two equivalent O(1)LiMgTi2 trigonal pyramids, corners with two equivalent O(2)LiMgTi2 trigonal pyramids, an edgeedge with one O(4)Li2Ti2 trigonal pyramid, an edgeedge with one O(7)LiMgTi2 trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(3), one Ti(1), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mg(3), one Ti(2), and one Ti(6) atom. In the eleventh O site, O(11) is bonded to one Mg(3), one Ti(3), one Ti(4), and one Ti(5) atom to form distorted OMgTi3 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, corners with two equivalent O(14)LiTi3 trigonal pyramids, an edgeedge with one O(1)LiMgTi2 trigonal pyramid, an edgeedge with one O(13)LiMgTi2 trigonal pyramid, and an edgeedge with one O(2)LiMgTi2 trigonal pyramid. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mg(1), one Ti(5), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Mg(3), one Ti(4), and one Ti(5) atom to form distorted OLiMgTi2 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, corners with two equivalent O(14)LiTi3 trigonal pyramids, an edgeedge with one O(1)LiMgTi2 trigonal pyramid, an edgeedge with one O(2)LiMgTi2 trigonal pyramid, and an edgeedge with one O(11)MgTi3 trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Ti(4), one Ti(5), and one Ti(6) atom to form distorted OLiTi3 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(2)LiMgTi2 trigonal pyramid, corners with two equivalent O(13)LiMgTi2 trigonal pyramids, and corners with two equivalent O(11)MgTi3 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(2), one Ti(4), and one Ti(5) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Mg(1), one Ti(4), and one Ti(6) atom.

Li2Mg3Ti6O16 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(13), one O(2), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The Li(1)-O(1) bond length is 2.18 Å. The Li(1)-O(13) bond length is 2.15 Å. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.16 Å. The Li(1)-O(7) bond length is 2.18 Å. The Li(1)-O(8) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(14), one O(15), one O(4), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with two equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. The Li(2)-O(14) bond length is 2.02 Å. The Li(2)-O(15) bond length is 1.99 Å. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(8) bond length is 2.02 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(12), one O(16), one O(6), and one O(7) atom to form MgO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. The Mg(1)-O(12) bond length is 1.97 Å. The Mg(1)-O(16) bond length is 1.98 Å. The Mg(1)-O(6) bond length is 1.97 Å. The Mg(1)-O(7) bond length is 1.99 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form MgO4 tetrahedra that share a cornercorner with one Ti(4)O6 octahedra, a cornercorner with one Ti(5)O6 octahedra, a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. The Mg(2)-O(1) bond length is 1.99 Å. The Mg(2)-O(2) bond length is 1.98 Å. The Mg(2)-O(3) bond length is 1.99 Å. The Mg(2)-O(5) bond length is 1.99 Å. In the third Mg site, Mg(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form MgO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. The Mg(3)-O(10) bond length is 1.99 Å. The Mg(3)-O(11) bond length is 1.97 Å. The Mg(3)-O(13) bond length is 1.99 Å. The Mg(3)-O(9) bond length is 1.98 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The Ti(1)-O(3) bond length is 2.05 Å. The Ti(1)-O(5) bond length is 2.01 Å. The Ti(1)-O(6) bond length is 2.09 Å. The Ti(1)-O(7) bond length is 1.90 Å. The Ti(1)-O(8) bond length is 1.99 Å. The Ti(1)-O(9) bond length is 1.88 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The Ti(2)-O(10) bond length is 1.96 Å. The Ti(2)-O(3) bond length is 2.10 Å. The Ti(2)-O(4) bond length is 1.87 Å. The Ti(2)-O(5) bond length is 1.88 Å. The Ti(2)-O(6) bond length is 2.09 Å. The Ti(2)-O(7) bond length is 2.08 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(2), one O(4), one O(6), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, an edgeedge with one Ti(5)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The Ti(3)-O(1) bond length is 2.03 Å. The Ti(3)-O(11) bond length is 2.08 Å. The Ti(3)-O(2) bond length is 1.89 Å. The Ti(3)-O(4) bond length is 1.99 Å. The Ti(3)-O(6) bond length is 2.07 Å. The Ti(3)-O(8) bond length is 1.87 Å. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(13), one O(14), one O(15), and one O(16) atom to form TiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(3)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. The Ti(4)-O(1) bond length is 1.93 Å. The Ti(4)-O(11) bond length is 2.11 Å. The Ti(4)-O(13) bond length is 2.03 Å. The Ti(4)-O(14) bond length is 2.03 Å. The Ti(4)-O(15) bond length is 1.86 Å. The Ti(4)-O(16) bond length is 2.00 Å. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(13), one O(14), one O(15), and one O(2) atom to form TiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mg(3)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The Ti(5)-O(11) bond length is 2.06 Å. The Ti(5)-O(12) bond length is 1.89 Å. The Ti(5)-O(13) bond length is 1.93 Å. The Ti(5)-O(14) bond length is 2.03 Å. The Ti(5)-O(15) bond length is 1.93 Å. The Ti(5)-O(2) bond length is 2.09 Å. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), one O(14), one O(16), one O(3), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Mg(2)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(3)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, and an edgeedge with one Ti(5)O6 octahedra. The Ti(6)-O(10) bond length is 1.91 Å. The Ti(6)-O(12) bond length is 2.00 Å. The Ti(6)-O(14) bond length is 2.05 Å. The Ti(6)-O(16) bond length is 1.89 Å. The Ti(6)-O(3) bond length is 2.10 Å. The Ti(6)-O(9) bond length is 2.00 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(2), one Ti(3), and one Ti(4) atom to form OLiMgTi2 trigonal pyramids that share a cornercorner with one O(2)LiMgTi2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(8)Li2Ti2 trigonal pyramids, an edgeedge with one O(13)LiMgTi2 trigonal pyramid, an edgeedge with one O(2)LiMgTi2 trigonal pyramid, and an edgeedge with one O(11)MgTi3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Mg(2), one Ti(3), and one Ti(5) atom to form distorted OLiMgTi2 trigonal pyramids that share a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(8)Li2Ti2 trigonal pyramids, an edgeedge with one O(1)LiMgTi2 trigonal pyramid, an edgeedge with one O(13)LiMgTi2 trigonal pyramid, and an edgeedge with one O(11)MgTi3 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), one Ti(2), and one Ti(6) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(2), and one Ti(3) atom to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, corners with two equivalent O(1)LiMgTi2 trigonal pyramids, corners with two equivalent O(2)LiMgTi2 trigonal pyramids, an edgeedge with one O(8)Li2Ti2 trigonal pyramid, an edgeedge with one O(7)LiMgTi2 trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted OMgTi3 trigonal pyramids that share a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(2)LiMgTi2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, an edgeedge with one O(4)Li2Ti2 trigonal pyramid, an edgeedge with one O(8)Li2Ti2 trigonal pyramid, and an edgeedge with one O(7)LiMgTi2 trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Mg(1), one Ti(1), and one Ti(2) atom to form distorted OLiMgTi2 trigonal pyramids that share a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(2)LiMgTi2 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, an edgeedge with one O(4)Li2Ti2 trigonal pyramid, an edgeedge with one O(8)Li2Ti2 trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Ti(1), and one Ti(3) atom to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(14)LiTi3 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, corners with two equivalent O(1)LiMgTi2 trigonal pyramids, corners with two equivalent O(2)LiMgTi2 trigonal pyramids, an edgeedge with one O(4)Li2Ti2 trigonal pyramid, an edgeedge with one O(7)LiMgTi2 trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(3), one Ti(1), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mg(3), one Ti(2), and one Ti(6) atom. In the eleventh O site, O(11) is bonded to one Mg(3), one Ti(3), one Ti(4), and one Ti(5) atom to form distorted OMgTi3 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(13)LiMgTi2 trigonal pyramid, a cornercorner with one O(6)MgTi3 trigonal pyramid, corners with two equivalent O(14)LiTi3 trigonal pyramids, an edgeedge with one O(1)LiMgTi2 trigonal pyramid, an edgeedge with one O(13)LiMgTi2 trigonal pyramid, and an edgeedge with one O(2)LiMgTi2 trigonal pyramid. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mg(1), one Ti(5), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Mg(3), one Ti(4), and one Ti(5) atom to form distorted OLiMgTi2 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(7)LiMgTi2 trigonal pyramid, a cornercorner with one O(11)MgTi3 trigonal pyramid, corners with two equivalent O(14)LiTi3 trigonal pyramids, an edgeedge with one O(1)LiMgTi2 trigonal pyramid, an edgeedge with one O(2)LiMgTi2 trigonal pyramid, and an edgeedge with one O(11)MgTi3 trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Ti(4), one Ti(5), and one Ti(6) atom to form distorted OLiTi3 trigonal pyramids that share a cornercorner with one O(4)Li2Ti2 trigonal pyramid, a cornercorner with one O(8)Li2Ti2 trigonal pyramid, a cornercorner with one O(1)LiMgTi2 trigonal pyramid, a cornercorner with one O(2)LiMgTi2 trigonal pyramid, corners with two equivalent O(13)LiMgTi2 trigonal pyramids, and corners with two equivalent O(11)MgTi3 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(2), one Ti(4), and one Ti(5) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Mg(1), one Ti(4), and one Ti(6) atom.

[CIF] data_Li2Mg3Ti6O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.474 _cell_length_b 8.478 _cell_length_c 8.483 _cell_angle_alpha 89.738 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mg3Ti6O16 _chemical_formula_sum 'Li4 Mg6 Ti12 O32' _cell_volume 609.464 _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 0.624 0.875 0.626 1.0 Li Li1 1 0.124 0.125 0.374 1.0 Li Li2 1 0.502 0.005 0.248 1.0 Li Li3 1 0.002 0.995 0.752 1.0 Mg Mg4 1 0.495 0.498 0.744 1.0 Mg Mg5 1 0.247 0.750 0.506 1.0 Mg Mg6 1 0.747 0.250 0.494 1.0 Mg Mg7 1 0.995 0.502 0.256 1.0 Mg Mg8 1 0.755 0.758 0.002 1.0 Mg Mg9 1 0.255 0.242 0.998 1.0 Ti Ti10 1 0.868 0.625 0.634 1.0 Ti Ti11 1 0.115 0.364 0.632 1.0 Ti Ti12 1 0.373 0.117 0.616 1.0 Ti Ti13 1 0.873 0.883 0.384 1.0 Ti Ti14 1 0.615 0.636 0.368 1.0 Ti Ti15 1 0.368 0.375 0.366 1.0 Ti Ti16 1 0.136 0.873 0.130 1.0 Ti Ti17 1 0.880 0.132 0.117 1.0 Ti Ti18 1 0.625 0.381 0.116 1.0 Ti Ti19 1 0.125 0.619 0.884 1.0 Ti Ti20 1 0.380 0.868 0.883 1.0 Ti Ti21 1 0.636 0.127 0.870 1.0 O O22 1 0.611 0.131 0.644 1.0 O O23 1 0.372 0.895 0.639 1.0 O O24 1 0.110 0.612 0.638 1.0 O O25 1 0.140 0.145 0.628 1.0 O O26 1 0.896 0.392 0.607 1.0 O O27 1 0.362 0.361 0.612 1.0 O O28 1 0.645 0.620 0.611 1.0 O O29 1 0.878 0.858 0.603 1.0 O O30 1 0.378 0.142 0.397 1.0 O O31 1 0.145 0.380 0.389 1.0 O O32 1 0.862 0.639 0.388 1.0 O O33 1 0.396 0.608 0.393 1.0 O O34 1 0.640 0.855 0.372 1.0 O O35 1 0.610 0.388 0.362 1.0 O O36 1 0.872 0.105 0.361 1.0 O O37 1 0.111 0.869 0.356 1.0 O O38 1 0.392 0.360 0.147 1.0 O O39 1 0.643 0.604 0.141 1.0 O O40 1 0.888 0.890 0.140 1.0 O O41 1 0.858 0.352 0.143 1.0 O O42 1 0.106 0.111 0.122 1.0 O O43 1 0.641 0.140 0.109 1.0 O O44 1 0.354 0.890 0.108 1.0 O O45 1 0.108 0.641 0.105 1.0 O O46 1 0.608 0.359 0.895 1.0 O O47 1 0.854 0.110 0.892 1.0 O O48 1 0.141 0.860 0.891 1.0 O O49 1 0.606 0.889 0.878 1.0 O O50 1 0.358 0.648 0.857 1.0 O O51 1 0.388 0.110 0.860 1.0 O O52 1 0.143 0.396 0.859 1.0 O O53 1 0.892 0.640 0.853 1.0 [/CIF]

BaMg14Cd

P-6m2

hexagonal

BaMg14Cd crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; faces with six Mg(1,1)Ba2Mg10 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with two equivalent Ba(1)Mg12 cuboctahedra; edges with four Mg(1,1)Ba2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with four Mg(1,1)Ba2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cd2 cuboctahedra; corners with eight Mg(1,1)Ba2Mg10 cuboctahedra; edges with two equivalent Cd(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Ba2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; and faces with four equivalent Mg(2)Mg10Cd2 cuboctahedra. In the third Mg site, Mg(1) is bonded to two equivalent Ba(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra, edges with two equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg10 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one Cd(1) atom. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Ba(1)Mg12 cuboctahedra; faces with three Mg(1,1)Ba2Mg10 cuboctahedra; faces with three equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with three equivalent Cd(1)Mg12 cuboctahedra. Cd(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CdMg12 cuboctahedra that share corners with six equivalent Cd(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

BaMg14Cd crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; faces with six Mg(1,1)Ba2Mg10 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. All Ba(1)-Mg(1,1) bond lengths are 3.32 Å. All Ba(1)-Mg(3) bond lengths are 3.43 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with two equivalent Ba(1)Mg12 cuboctahedra; edges with four Mg(1,1)Ba2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; and faces with four Mg(1,1)Ba2Mg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.27 Å. There are two shorter (3.20 Å) and two longer (3.45 Å) Mg(1)-Mg(1,1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.35 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cd2 cuboctahedra; corners with eight Mg(1,1)Ba2Mg10 cuboctahedra; edges with two equivalent Cd(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Ba2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Cd(1)Mg12 cuboctahedra; and faces with four equivalent Mg(2)Mg10Cd2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.28 Å. There are two shorter (3.29 Å) and two longer (3.36 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.12 Å. Both Mg(2)-Cd(1) bond lengths are 3.32 Å. In the third Mg site, Mg(1) is bonded to two equivalent Ba(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Cd(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Cd2 cuboctahedra, edges with two equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.27 Å. All Mg(1)-Mg(3) bond lengths are 3.35 Å. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1); two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); and one Cd(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.33 Å. There are two shorter (3.21 Å) and two longer (3.43 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-Cd(1) bond length is 3.17 Å. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Ba(1)Mg12 cuboctahedra; faces with three Mg(1,1)Ba2Mg10 cuboctahedra; faces with three equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with three equivalent Cd(1)Mg12 cuboctahedra. Cd(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CdMg12 cuboctahedra that share corners with six equivalent Cd(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Ba2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Cd2 cuboctahedra; faces with two equivalent Ba(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cd2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

[CIF] data_BaMg14Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.642 _cell_length_b 6.642 _cell_length_c 10.545 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg14Cd _chemical_formula_sum 'Ba1 Mg14 Cd1' _cell_volume 402.942 _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 Ba Ba0 1 0.167 0.333 0.125 1.0 Mg Mg1 1 0.179 0.840 0.125 1.0 Mg Mg2 1 0.163 0.832 0.625 1.0 Mg Mg3 1 0.660 0.321 0.125 1.0 Mg Mg4 1 0.668 0.337 0.625 1.0 Mg Mg5 1 0.660 0.840 0.125 1.0 Mg Mg6 1 0.668 0.832 0.625 1.0 Mg Mg7 1 0.339 0.161 0.390 1.0 Mg Mg8 1 0.339 0.161 0.860 1.0 Mg Mg9 1 0.339 0.678 0.390 1.0 Mg Mg10 1 0.339 0.678 0.860 1.0 Mg Mg11 1 0.822 0.161 0.390 1.0 Mg Mg12 1 0.822 0.161 0.860 1.0 Mg Mg13 1 0.833 0.667 0.371 1.0 Mg Mg14 1 0.833 0.667 0.879 1.0 Cd Cd15 1 0.167 0.333 0.625 1.0 [/CIF]

Mg2Ta2SnO8

C2/c

monoclinic

Mg2Ta2SnO8 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. Ta(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Sn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing SnO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Sn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Mg(1) and one Ta(1) atom to form a mixture of edge and corner-sharing OMg3Ta trigonal pyramids.

Mg2Ta2SnO8 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. There are a spread of Mg(1)-O(3) bond distances ranging from 2.04-2.49 Å. There are a spread of Mg(1)-O(4) bond distances ranging from 2.00-2.12 Å. Ta(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Ta(1)-O(2) bond length is 1.85 Å. The Ta(1)-O(4) bond length is 1.98 Å. There is one shorter (1.95 Å) and one longer (2.03 Å) Ta(1)-O(1) bond length. There is one shorter (2.07 Å) and one longer (2.40 Å) Ta(1)-O(3) bond length. Sn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing SnO6 octahedra. Both Sn(1)-O(1) bond lengths are 2.54 Å. There are two shorter (2.42 Å) and two longer (2.49 Å) Sn(1)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Sn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Mg(1) and one Ta(1) atom to form a mixture of edge and corner-sharing OMg3Ta trigonal pyramids.

[CIF] data_Mg2Ta2SnO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.865 _cell_length_b 10.865 _cell_length_c 5.332 _cell_angle_alpha 88.081 _cell_angle_beta 88.081 _cell_angle_gamma 32.390 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Ta2SnO8 _chemical_formula_sum 'Mg4 Ta4 Sn2 O16' _cell_volume 336.998 _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 Mg Mg0 1 0.869 0.588 0.759 1.0 Mg Mg1 1 0.412 0.131 0.741 1.0 Mg Mg2 1 0.131 0.412 0.241 1.0 Mg Mg3 1 0.588 0.869 0.259 1.0 Ta Ta4 1 0.038 0.707 0.728 1.0 Ta Ta5 1 0.293 0.962 0.772 1.0 Ta Ta6 1 0.962 0.293 0.272 1.0 Ta Ta7 1 0.707 0.038 0.228 1.0 Sn Sn8 1 0.687 0.313 0.750 1.0 Sn Sn9 1 0.313 0.687 0.250 1.0 O O10 1 0.002 0.828 0.036 1.0 O O11 1 0.172 0.998 0.464 1.0 O O12 1 0.998 0.172 0.964 1.0 O O13 1 0.828 0.002 0.536 1.0 O O14 1 0.308 0.553 0.615 1.0 O O15 1 0.447 0.692 0.885 1.0 O O16 1 0.692 0.447 0.385 1.0 O O17 1 0.553 0.308 0.115 1.0 O O18 1 0.919 0.699 0.444 1.0 O O19 1 0.301 0.081 0.056 1.0 O O20 1 0.451 0.156 0.373 1.0 O O21 1 0.844 0.549 0.127 1.0 O O22 1 0.549 0.844 0.627 1.0 O O23 1 0.156 0.451 0.873 1.0 O O24 1 0.699 0.919 0.944 1.0 O O25 1 0.081 0.301 0.556 1.0 [/CIF]

KSrZrBiO6

Pnnn

orthorhombic

KSrZrBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-17°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Zr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Zr(1), and one Bi(1) atom.

KSrZrBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All K(1)-O(1) bond lengths are 3.05 Å. All K(1)-O(2) bond lengths are 2.76 Å. All K(1)-O(3) bond lengths are 3.28 Å. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All K(2)-O(1) bond lengths are 2.80 Å. All K(2)-O(2) bond lengths are 3.19 Å. All K(2)-O(3) bond lengths are 3.08 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 3.14 Å. All Sr(1)-O(2) bond lengths are 2.99 Å. All Sr(1)-O(3) bond lengths are 2.67 Å. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Sr(2)-O(1) bond lengths are 2.90 Å. All Sr(2)-O(2) bond lengths are 2.97 Å. All Sr(2)-O(3) bond lengths are 2.90 Å. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-17°. Both Zr(1)-O(1) bond lengths are 2.10 Å. Both Zr(1)-O(2) bond lengths are 2.10 Å. Both Zr(1)-O(3) bond lengths are 2.12 Å. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-17°. Both Bi(1)-O(1) bond lengths are 2.13 Å. Both Bi(1)-O(2) bond lengths are 2.12 Å. Both Bi(1)-O(3) bond lengths are 2.13 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Zr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Zr(1), and one Bi(1) atom.

[CIF] data_KSrZrBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.429 _cell_length_b 8.393 _cell_length_c 8.405 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrZrBiO6 _chemical_formula_sum 'K4 Sr4 Zr4 Bi4 O24' _cell_volume 594.566 _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 0.000 0.500 0.500 1.0 K K1 1 0.500 0.500 0.000 1.0 K K2 1 0.500 0.000 0.000 1.0 K K3 1 0.000 0.000 0.500 1.0 Sr Sr4 1 0.500 0.000 0.500 1.0 Sr Sr5 1 0.000 0.500 0.000 1.0 Sr Sr6 1 0.000 0.000 0.000 1.0 Sr Sr7 1 0.500 0.500 0.500 1.0 Zr Zr8 1 0.250 0.250 0.250 1.0 Zr Zr9 1 0.750 0.750 0.250 1.0 Zr Zr10 1 0.750 0.250 0.750 1.0 Zr Zr11 1 0.250 0.750 0.750 1.0 Bi Bi12 1 0.750 0.750 0.750 1.0 Bi Bi13 1 0.250 0.250 0.750 1.0 Bi Bi14 1 0.250 0.750 0.250 1.0 Bi Bi15 1 0.750 0.250 0.250 1.0 O O16 1 0.002 0.229 0.258 1.0 O O17 1 0.998 0.771 0.258 1.0 O O18 1 0.998 0.229 0.742 1.0 O O19 1 0.002 0.771 0.742 1.0 O O20 1 0.267 0.001 0.231 1.0 O O21 1 0.267 0.999 0.769 1.0 O O22 1 0.733 0.999 0.231 1.0 O O23 1 0.733 0.001 0.769 1.0 O O24 1 0.217 0.268 0.000 1.0 O O25 1 0.783 0.268 1.000 1.0 O O26 1 0.217 0.732 1.000 1.0 O O27 1 0.783 0.732 0.000 1.0 O O28 1 0.498 0.271 0.242 1.0 O O29 1 0.502 0.729 0.242 1.0 O O30 1 0.502 0.271 0.758 1.0 O O31 1 0.498 0.729 0.758 1.0 O O32 1 0.233 0.499 0.269 1.0 O O33 1 0.233 0.501 0.731 1.0 O O34 1 0.767 0.501 0.269 1.0 O O35 1 0.767 0.499 0.731 1.0 O O36 1 0.283 0.232 0.500 1.0 O O37 1 0.717 0.232 0.500 1.0 O O38 1 0.283 0.768 0.500 1.0 O O39 1 0.717 0.768 0.500 1.0 [/CIF]

BaMnSbF

P4/nmm

tetragonal

BaMnSbF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) and four equivalent F(1) atoms. Mn(1) is bonded to four equivalent Sb(1) atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. Sb(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Mn(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

BaMnSbF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) and four equivalent F(1) atoms. All Ba(1)-Sb(1) bond lengths are 3.74 Å. All Ba(1)-F(1) bond lengths are 2.72 Å. Mn(1) is bonded to four equivalent Sb(1) atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn(1)-Sb(1) bond lengths are 2.88 Å. Sb(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Mn(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

[CIF] data_BaMnSbF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.605 _cell_length_b 4.605 _cell_length_c 10.049 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnSbF _chemical_formula_sum 'Ba2 Mn2 Sb2 F2' _cell_volume 213.114 _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 Ba Ba0 1 0.000 0.500 0.644 1.0 Ba Ba1 1 0.500 0.000 0.356 1.0 Mn Mn2 1 0.500 0.500 0.000 1.0 Mn Mn3 1 0.000 0.000 0.000 1.0 Sb Sb4 1 0.000 0.500 0.172 1.0 Sb Sb5 1 0.500 0.000 0.828 1.0 F F6 1 0.500 0.500 0.500 1.0 F F7 1 0.000 0.000 0.500 1.0 [/CIF]

Na2OsO8

P2_1

monoclinic

Na2OsO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Na(2)O5 trigonal bipyramid, corners with three equivalent Os(1)O5 trigonal bipyramids, and an edgeedge with one Na(2)O5 trigonal bipyramid. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form NaO5 trigonal bipyramids that share corners with three equivalent Os(1)O5 trigonal bipyramids, a cornercorner with one Na(1)O4 trigonal pyramid, and an edgeedge with one Na(1)O4 trigonal pyramid. Os(1) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form OsO5 trigonal bipyramids that share corners with three equivalent Na(2)O5 trigonal bipyramids and corners with three equivalent Na(1)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Na(2) and one O(7) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one Na(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Na(2) and one Os(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Os(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one Na(2), and one Os(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Os(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Os(1) atom.

Na2OsO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Na(2)O5 trigonal bipyramid, corners with three equivalent Os(1)O5 trigonal bipyramids, and an edgeedge with one Na(2)O5 trigonal bipyramid. The Na(1)-O(2) bond length is 2.39 Å. The Na(1)-O(4) bond length is 2.33 Å. The Na(1)-O(5) bond length is 2.50 Å. The Na(1)-O(6) bond length is 2.33 Å. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form NaO5 trigonal bipyramids that share corners with three equivalent Os(1)O5 trigonal bipyramids, a cornercorner with one Na(1)O4 trigonal pyramid, and an edgeedge with one Na(1)O4 trigonal pyramid. The Na(2)-O(1) bond length is 2.79 Å. The Na(2)-O(2) bond length is 2.34 Å. The Na(2)-O(3) bond length is 2.40 Å. The Na(2)-O(5) bond length is 2.38 Å. The Na(2)-O(6) bond length is 2.35 Å. Os(1) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form OsO5 trigonal bipyramids that share corners with three equivalent Na(2)O5 trigonal bipyramids and corners with three equivalent Na(1)O4 trigonal pyramids. The Os(1)-O(3) bond length is 1.78 Å. The Os(1)-O(4) bond length is 1.91 Å. The Os(1)-O(5) bond length is 1.79 Å. The Os(1)-O(6) bond length is 1.82 Å. The Os(1)-O(8) bond length is 1.76 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Na(2) and one O(7) atom. The O(1)-O(7) bond length is 1.24 Å. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one Na(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Na(2) and one Os(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Os(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one Na(2), and one Os(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Os(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Os(1) atom.

[CIF] data_Na2OsO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.155 _cell_length_b 5.672 _cell_length_c 6.358 _cell_angle_alpha 86.175 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2OsO8 _chemical_formula_sum 'Na4 Os2 O16' _cell_volume 365.440 _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 0.397 0.193 0.312 1.0 Na Na1 1 0.897 0.807 0.688 1.0 Na Na2 1 0.418 0.795 0.744 1.0 Na Na3 1 0.918 0.205 0.256 1.0 Os Os4 1 0.172 0.734 0.294 1.0 Os Os5 1 0.672 0.266 0.706 1.0 O O6 1 0.776 0.617 0.153 1.0 O O7 1 0.276 0.383 0.847 1.0 O O8 1 0.427 0.863 0.103 1.0 O O9 1 0.927 0.137 0.897 1.0 O O10 1 0.113 0.438 0.301 1.0 O O11 1 0.613 0.562 0.699 1.0 O O12 1 0.339 0.590 0.259 1.0 O O13 1 0.839 0.410 0.741 1.0 O O14 1 0.249 0.893 0.495 1.0 O O15 1 0.749 0.107 0.505 1.0 O O16 1 0.010 0.837 0.368 1.0 O O17 1 0.510 0.163 0.632 1.0 O O18 1 0.162 0.423 0.782 1.0 O O19 1 0.662 0.577 0.218 1.0 O O20 1 0.180 0.884 0.044 1.0 O O21 1 0.680 0.116 0.956 1.0 [/CIF]

YbH2

Pnma

orthorhombic

YbH2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Yb(1) atoms to form HYb6 octahedra that share corners with twelve equivalent H(2)Yb6 octahedra, corners with twelve equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(2)Yb6 octahedra, faces with two equivalent H(2)Yb6 octahedra, and faces with six equivalent H(1)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-52°. In the second H site, H(1) is bonded to five equivalent Yb(1) atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent H(2)Yb6 octahedra, corners with eight equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(1)Yb5 trigonal bipyramids, and faces with six equivalent H(2)Yb6 octahedra. The corner-sharing octahedral tilt angles range from 29-60°.

YbH2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are a spread of Yb(1)-H(1) bond distances ranging from 2.16-2.54 Å. There are a spread of Yb(1)-H(2) bond distances ranging from 2.48-2.51 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Yb(1) atoms to form HYb6 octahedra that share corners with twelve equivalent H(2)Yb6 octahedra, corners with twelve equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(2)Yb6 octahedra, faces with two equivalent H(2)Yb6 octahedra, and faces with six equivalent H(1)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-52°. In the second H site, H(1) is bonded to five equivalent Yb(1) atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent H(2)Yb6 octahedra, corners with eight equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(1)Yb5 trigonal bipyramids, and faces with six equivalent H(2)Yb6 octahedra. The corner-sharing octahedral tilt angles range from 29-60°.

[CIF] data_YbH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.741 _cell_length_b 3.741 _cell_length_c 5.013 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.990 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbH2 _chemical_formula_sum 'Yb2 H4' _cell_volume 60.756 _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 H H0 1 0.667 0.833 0.250 1.0 H H1 1 0.333 0.167 0.750 1.0 H H2 1 0.000 0.500 0.500 1.0 H H3 1 0.000 0.500 0.000 1.0 Yb Yb4 1 0.333 0.167 0.250 1.0 Yb Yb5 1 0.667 0.833 0.750 1.0 [/CIF]

BaNbTc2

Fm-3m

cubic

BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a body-centered cubic geometry to six equivalent Nb(1) and eight equivalent Tc(1) atoms. Nb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ba(1) and eight equivalent Tc(1) atoms. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Ba(1) and four equivalent Nb(1) atoms.

BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a body-centered cubic geometry to six equivalent Nb(1) and eight equivalent Tc(1) atoms. All Ba(1)-Nb(1) bond lengths are 3.41 Å. All Ba(1)-Tc(1) bond lengths are 2.95 Å. Nb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ba(1) and eight equivalent Tc(1) atoms. All Nb(1)-Tc(1) bond lengths are 2.95 Å. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Ba(1) and four equivalent Nb(1) atoms.

[CIF] data_BaNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.816 _cell_length_b 4.816 _cell_length_c 4.816 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNbTc2 _chemical_formula_sum 'Ba1 Nb1 Tc2' _cell_volume 78.992 _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 Ba Ba0 1 0.000 0.000 0.000 1.0 Nb Nb1 1 0.500 0.500 0.500 1.0 Tc Tc2 1 0.750 0.750 0.750 1.0 Tc Tc3 1 0.250 0.250 0.250 1.0 [/CIF]