formula
stringlengths 1
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| spg_symbol
stringlengths 2
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| crystal_system
stringclasses 7
values | dimensionality
int64 0
3
| gga_gga+u_r2scan_energy_above_hull
null | gga_gga+u_r2scan_formation_energy_per_atom
null | gga_gga+u_energy_above_hull
null | gga_gga+u_formation_energy_per_atom
null | description
stringlengths 123
70.2k
| description_w_bondlengths
stringlengths 140
79.7k
| cifstr
stringlengths 626
2.8k
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|---|---|---|---|---|---|---|---|---|---|---|
LiB3Bi4O11 | C2/c | monoclinic | 3 | null | null | null | null | LiB3Bi4O11 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one B(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one B(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one B(2), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one B(2), two equivalent Bi(1), and two equivalent Bi(2) atoms. | LiB3Bi4O11 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.12 Å. Both Li(1)-O(3) bond lengths are 2.06 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(4) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. The B(2)-O(6) bond length is 1.41 Å. Both B(2)-O(5) bond lengths are 1.38 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. The Bi(1)-O(1) bond length is 2.60 Å. The Bi(1)-O(3) bond length is 2.13 Å. The Bi(1)-O(4) bond length is 2.26 Å. The Bi(1)-O(5) bond length is 2.25 Å. The Bi(1)-O(6) bond length is 2.69 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. The Bi(2)-O(1) bond length is 2.43 Å. The Bi(2)-O(3) bond length is 2.14 Å. The Bi(2)-O(5) bond length is 2.60 Å. The Bi(2)-O(6) bond length is 2.54 Å. There is one shorter (2.35 Å) and one longer (2.39 Å) Bi(2)-O(2) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one B(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one B(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one B(2), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one B(2), two equivalent Bi(1), and two equivalent Bi(2) atoms. | [CIF]
data_LiBi4B3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.533
_cell_length_b 6.533
_cell_length_c 12.403
_cell_angle_alpha 83.089
_cell_angle_beta 83.089
_cell_angle_gamma 88.841
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBi4B3O11
_chemical_formula_sum 'Li2 Bi8 B6 O22'
_cell_volume 521.674
_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 0.112 0.888 0.750 1.0
Li Li1 1 0.888 0.112 0.250 1.0
Bi Bi2 1 0.601 0.920 0.832 1.0
Bi Bi3 1 0.920 0.601 0.332 1.0
Bi Bi4 1 0.826 0.400 0.921 1.0
Bi Bi5 1 0.400 0.826 0.421 1.0
Bi Bi6 1 0.600 0.174 0.579 1.0
Bi Bi7 1 0.174 0.600 0.079 1.0
Bi Bi8 1 0.080 0.399 0.668 1.0
Bi Bi9 1 0.399 0.080 0.168 1.0
B B10 1 0.862 0.827 0.574 1.0
B B11 1 0.827 0.862 0.074 1.0
B B12 1 0.532 0.468 0.750 1.0
B B13 1 0.468 0.532 0.250 1.0
B B14 1 0.173 0.138 0.926 1.0
B B15 1 0.138 0.173 0.426 1.0
O O16 1 0.863 0.954 0.656 1.0
O O17 1 0.954 0.863 0.156 1.0
O O18 1 0.704 0.867 0.506 1.0
O O19 1 0.867 0.704 0.006 1.0
O O20 1 0.409 0.993 0.705 1.0
O O21 1 0.320 0.989 0.948 1.0
O O22 1 0.993 0.409 0.205 1.0
O O23 1 0.989 0.320 0.448 1.0
O O24 1 0.518 0.587 0.835 1.0
O O25 1 0.687 0.313 0.750 1.0
O O26 1 0.587 0.518 0.335 1.0
O O27 1 0.413 0.482 0.665 1.0
O O28 1 0.313 0.687 0.250 1.0
O O29 1 0.482 0.413 0.165 1.0
O O30 1 0.011 0.680 0.552 1.0
O O31 1 0.007 0.591 0.795 1.0
O O32 1 0.680 0.011 0.052 1.0
O O33 1 0.591 0.007 0.295 1.0
O O34 1 0.133 0.296 0.994 1.0
O O35 1 0.296 0.133 0.494 1.0
O O36 1 0.046 0.137 0.844 1.0
O O37 1 0.137 0.046 0.344 1.0
[/CIF]
|
Ca11GaSb9 | Iba2 | orthorhombic | 3 | null | null | null | null | Ca11GaSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms to form distorted corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), one Sb(4), one Sb(5), and two equivalent Sb(1) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Sb(3), one Sb(4), two equivalent Sb(2), and two equivalent Sb(5) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one Ga(1), one Sb(1), one Sb(5), two equivalent Sb(2), and three equivalent Sb(3) atoms. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(5) atoms. In the sixth Ca site, Ca(6) is bonded in a 5-coordinate geometry to one Sb(1), one Sb(3), one Sb(4), and two equivalent Sb(2) atoms. Ga(1) is bonded in a 6-coordinate geometry to two equivalent Ca(4), two equivalent Sb(1), and two equivalent Sb(3) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), one Ca(6), two equivalent Ca(2), and one Ga(1) atom. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), two equivalent Ca(4), two equivalent Ca(6), and one Sb(2) atom. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(5), one Ca(6), three equivalent Ca(4), and one Ga(1) atom. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(6) atoms. In the fifth Sb site, Sb(5) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), two equivalent Ca(1), and two equivalent Ca(3) atoms. | Ca11GaSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms to form distorted corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. The Ca(1)-Sb(1) bond length is 3.23 Å. The Ca(1)-Sb(2) bond length is 3.10 Å. The Ca(1)-Sb(3) bond length is 3.40 Å. The Ca(1)-Sb(4) bond length is 3.31 Å. There is one shorter (3.05 Å) and one longer (3.22 Å) Ca(1)-Sb(5) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), one Sb(4), one Sb(5), and two equivalent Sb(1) atoms. The Ca(2)-Sb(2) bond length is 3.09 Å. The Ca(2)-Sb(3) bond length is 3.39 Å. The Ca(2)-Sb(4) bond length is 3.40 Å. The Ca(2)-Sb(5) bond length is 3.10 Å. There is one shorter (3.31 Å) and one longer (3.38 Å) Ca(2)-Sb(1) bond length. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Sb(3), one Sb(4), two equivalent Sb(2), and two equivalent Sb(5) atoms. The Ca(3)-Sb(3) bond length is 3.15 Å. The Ca(3)-Sb(4) bond length is 3.07 Å. Both Ca(3)-Sb(2) bond lengths are 3.46 Å. There is one shorter (3.47 Å) and one longer (3.48 Å) Ca(3)-Sb(5) bond length. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one Ga(1), one Sb(1), one Sb(5), two equivalent Sb(2), and three equivalent Sb(3) atoms. The Ca(4)-Ga(1) bond length is 3.35 Å. The Ca(4)-Sb(1) bond length is 3.18 Å. The Ca(4)-Sb(5) bond length is 3.06 Å. There is one shorter (3.57 Å) and one longer (3.73 Å) Ca(4)-Sb(2) bond length. There are a spread of Ca(4)-Sb(3) bond distances ranging from 3.50-3.67 Å. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(5) atoms. Both Ca(5)-Sb(1) bond lengths are 3.29 Å. Both Ca(5)-Sb(3) bond lengths are 3.64 Å. Both Ca(5)-Sb(5) bond lengths are 3.07 Å. In the sixth Ca site, Ca(6) is bonded in a 5-coordinate geometry to one Sb(1), one Sb(3), one Sb(4), and two equivalent Sb(2) atoms. The Ca(6)-Sb(1) bond length is 3.33 Å. The Ca(6)-Sb(3) bond length is 3.19 Å. The Ca(6)-Sb(4) bond length is 3.05 Å. There is one shorter (3.40 Å) and one longer (3.43 Å) Ca(6)-Sb(2) bond length. Ga(1) is bonded in a 6-coordinate geometry to two equivalent Ca(4), two equivalent Sb(1), and two equivalent Sb(3) atoms. Both Ga(1)-Sb(1) bond lengths are 2.78 Å. Both Ga(1)-Sb(3) bond lengths are 2.77 Å. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), one Ca(6), two equivalent Ca(2), and one Ga(1) atom. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), two equivalent Ca(4), two equivalent Ca(6), and one Sb(2) atom. The Sb(2)-Sb(2) bond length is 2.86 Å. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(5), one Ca(6), three equivalent Ca(4), and one Ga(1) atom. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(6) atoms. In the fifth Sb site, Sb(5) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), two equivalent Ca(1), and two equivalent Ca(3) atoms. | [CIF]
data_Ca11GaSb9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.036
_cell_length_b 12.036
_cell_length_c 12.036
_cell_angle_alpha 120.986
_cell_angle_beta 117.277
_cell_angle_gamma 91.540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11GaSb9
_chemical_formula_sum 'Ca22 Ga2 Sb18'
_cell_volume 1247.106
_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 0.291 0.087 0.349 1.0
Ca Ca1 1 0.738 0.941 0.651 1.0
Ca Ca2 1 0.238 0.587 0.796 1.0
Ca Ca3 1 0.791 0.441 0.204 1.0
Ca Ca4 1 0.605 0.424 0.364 1.0
Ca Ca5 1 0.060 0.241 0.636 1.0
Ca Ca6 1 0.560 0.924 0.819 1.0
Ca Ca7 1 0.105 0.741 0.181 1.0
Ca Ca8 1 0.098 0.363 0.370 1.0
Ca Ca9 1 0.993 0.729 0.630 1.0
Ca Ca10 1 0.493 0.863 0.264 1.0
Ca Ca11 1 0.598 0.229 0.736 1.0
Ca Ca12 1 0.502 0.516 0.670 1.0
Ca Ca13 1 0.846 0.832 0.330 1.0
Ca Ca14 1 0.346 0.016 0.015 1.0
Ca Ca15 1 0.002 0.332 0.985 1.0
Ca Ca16 1 0.994 0.994 1.000 1.0
Ca Ca17 1 0.494 0.494 1.000 1.0
Ca Ca18 1 0.358 0.619 0.374 1.0
Ca Ca19 1 0.245 0.984 0.626 1.0
Ca Ca20 1 0.745 0.119 0.261 1.0
Ca Ca21 1 0.858 0.484 0.739 1.0
Ga Ga22 1 0.278 0.278 1.000 1.0
Ga Ga23 1 0.778 0.778 1.000 1.0
Sb Sb24 1 0.725 0.718 0.721 1.0
Sb Sb25 1 0.997 0.004 0.279 1.0
Sb Sb26 1 0.497 0.218 0.993 1.0
Sb Sb27 1 0.225 0.504 0.007 1.0
Sb Sb28 1 0.567 0.211 0.426 1.0
Sb Sb29 1 0.785 0.141 0.574 1.0
Sb Sb30 1 0.285 0.711 0.644 1.0
Sb Sb31 1 0.067 0.641 0.355 1.0
Sb Sb32 1 0.285 0.302 0.245 1.0
Sb Sb33 1 0.058 0.040 0.755 1.0
Sb Sb34 1 0.558 0.802 0.017 1.0
Sb Sb35 1 0.785 0.540 0.983 1.0
Sb Sb36 1 0.922 0.422 0.500 1.0
Sb Sb37 1 0.422 0.922 0.500 1.0
Sb Sb38 1 0.671 0.668 0.355 1.0
Sb Sb39 1 0.313 0.316 0.645 1.0
Sb Sb40 1 0.813 0.168 0.997 1.0
Sb Sb41 1 0.171 0.816 0.003 1.0
[/CIF]
|
KLiWO4 | P6_3mc | hexagonal | 3 | null | null | null | null | KLiWO4 is Cuprite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure consists of two 7440-09-7 atoms inside a LiWO4 framework. In the LiWO4 framework, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent W(1)O4 tetrahedra. W(1) is bonded to one O(1) and three equivalent O(2) atoms to form WO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to one Li(1) and one W(1) atom. In the second O site, O(1) is bonded in a linear geometry to one Li(1) and one W(1) atom. | KLiWO4 is Cuprite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure consists of two 7440-09-7 atoms inside a LiWO4 framework. In the LiWO4 framework, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent W(1)O4 tetrahedra. The Li(1)-O(1) bond length is 1.94 Å. All Li(1)-O(2) bond lengths are 1.90 Å. W(1) is bonded to one O(1) and three equivalent O(2) atoms to form WO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. The W(1)-O(1) bond length is 1.82 Å. All W(1)-O(2) bond lengths are 1.81 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to one Li(1) and one W(1) atom. In the second O site, O(1) is bonded in a linear geometry to one Li(1) and one W(1) atom. | [CIF]
data_KLiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.057
_cell_length_b 6.057
_cell_length_c 9.959
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiWO4
_chemical_formula_sum 'K2 Li2 W2 O8'
_cell_volume 316.405
_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 0.000 0.000 0.004 1.0
K K1 1 0.000 0.000 0.504 1.0
Li Li2 1 0.667 0.333 0.188 1.0
Li Li3 1 0.333 0.667 0.688 1.0
W W4 1 0.667 0.333 0.810 1.0
W W5 1 0.333 0.667 0.310 1.0
O O6 1 0.667 0.333 0.994 1.0
O O7 1 0.333 0.667 0.494 1.0
O O8 1 0.504 0.008 0.751 1.0
O O9 1 0.504 0.496 0.751 1.0
O O10 1 0.496 0.992 0.251 1.0
O O11 1 0.992 0.496 0.751 1.0
O O12 1 0.496 0.504 0.251 1.0
O O13 1 0.008 0.504 0.251 1.0
[/CIF]
|
Rb4Co(PO4)6 | C2/m | monoclinic | 3 | null | null | null | null | Rb4Co(PO4)6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. Co(1) is bonded to two equivalent O(5) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with two 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(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the third O site, O(6) is bonded in a single-bond geometry to one Rb(2), two equivalent Rb(1), and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted single-bond geometry to one Rb(2) and one Co(1) atom. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Rb(1) and one O(8) atom. In the sixth O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Rb(2) and two equivalent P(1) atoms. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(3) is bonded in a single-bond geometry to one Rb(1), one Rb(2), and one P(1) atom. | Rb4Co(PO4)6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. Both Rb(1)-O(3) bond lengths are 3.12 Å. Both Rb(1)-O(4) bond lengths are 2.90 Å. Both Rb(1)-O(6) bond lengths are 3.12 Å. Both Rb(1)-O(8) bond lengths are 3.19 Å. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. The Rb(2)-O(6) bond length is 3.11 Å. There is one shorter (2.99 Å) and one longer (3.33 Å) Rb(2)-O(1) bond length. Both Rb(2)-O(3) bond lengths are 3.34 Å. Both Rb(2)-O(4) bond lengths are 2.99 Å. Both Rb(2)-O(7) bond lengths are 2.93 Å. Co(1) is bonded to two equivalent O(5) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra. Both Co(1)-O(5) bond lengths are 1.96 Å. All Co(1)-O(7) bond lengths are 1.76 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.64 Å. The P(1)-O(2) bond length is 1.63 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.49 Å. Both P(2)-O(2) bond lengths are 1.62 Å. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the third O site, O(6) is bonded in a single-bond geometry to one Rb(2), two equivalent Rb(1), and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted single-bond geometry to one Rb(2) and one Co(1) atom. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Rb(1) and one O(8) atom. The O(8)-O(8) bond length is 1.24 Å. In the sixth O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Rb(2) and two equivalent P(1) atoms. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(3) is bonded in a single-bond geometry to one Rb(1), one Rb(2), and one P(1) atom. | [CIF]
data_Rb4Co(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.820
_cell_length_b 8.820
_cell_length_c 9.748
_cell_angle_alpha 108.807
_cell_angle_beta 115.611
_cell_angle_gamma 99.553
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Co(PO4)6
_chemical_formula_sum 'Rb4 Co1 P6 O24'
_cell_volume 604.468
_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 0.225 0.725 0.500 1.0
Rb Rb1 1 0.775 0.275 0.500 1.0
Rb Rb2 1 0.278 0.675 0.953 1.0
Rb Rb3 1 0.722 0.325 0.047 1.0
Co Co4 1 0.000 0.000 0.000 1.0
P P5 1 0.499 0.483 0.715 1.0
P P6 1 0.232 0.215 0.715 1.0
P P7 1 0.501 0.517 0.285 1.0
P P8 1 0.768 0.785 0.285 1.0
P P9 1 0.158 0.237 0.395 1.0
P P10 1 0.843 0.763 0.605 1.0
O O11 1 0.416 0.374 0.790 1.0
O O12 1 0.584 0.626 0.210 1.0
O O13 1 0.367 0.362 0.510 1.0
O O14 1 0.148 0.143 0.510 1.0
O O15 1 0.633 0.638 0.490 1.0
O O16 1 0.852 0.857 0.490 1.0
O O17 1 0.682 0.475 0.764 1.0
O O18 1 0.289 0.082 0.764 1.0
O O19 1 0.318 0.525 0.236 1.0
O O20 1 0.711 0.918 0.236 1.0
O O21 1 0.469 0.649 0.762 1.0
O O22 1 0.113 0.293 0.762 1.0
O O23 1 0.531 0.351 0.238 1.0
O O24 1 0.887 0.707 0.238 1.0
O O25 1 0.150 0.097 0.247 1.0
O O26 1 0.850 0.903 0.753 1.0
O O27 1 0.033 0.335 0.368 1.0
O O28 1 0.967 0.665 0.632 1.0
O O29 1 0.005 0.800 0.994 1.0
O O30 1 0.194 0.989 0.994 1.0
O O31 1 0.995 0.200 0.006 1.0
O O32 1 0.806 0.011 0.006 1.0
O O33 1 0.454 0.967 0.422 1.0
O O34 1 0.546 0.033 0.578 1.0
[/CIF]
|
Eu16Sb11 | P2_12_12 | orthorhombic | 3 | null | null | null | null | Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. There are nine inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. In the third Eu site, Eu(3) is bonded to one Sb(1), one Sb(3), and two equivalent Sb(4) atoms to form distorted EuSb4 trigonal pyramids that share a cornercorner with one Eu(4)Sb4 tetrahedra, corners with two equivalent Eu(8)Sb5 trigonal bipyramids, corners with two equivalent Eu(9)Sb5 trigonal bipyramids, an edgeedge with one Eu(8)Sb5 trigonal bipyramid, an edgeedge with one Eu(9)Sb5 trigonal bipyramid, and an edgeedge with one Eu(3)Sb4 trigonal pyramid. In the fourth Eu site, Eu(4) is bonded to two equivalent Sb(1) and two equivalent Sb(2) atoms to form distorted EuSb4 tetrahedra that share corners with two equivalent Eu(8)Sb5 trigonal bipyramids, corners with two equivalent Eu(9)Sb5 trigonal bipyramids, and corners with two equivalent Eu(3)Sb4 trigonal pyramids. In the fifth Eu site, Eu(5) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), one Sb(4), one Sb(6), and one Sb(7) atom. In the sixth Eu site, Eu(6) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), one Sb(4), one Sb(5), and one Sb(7) atom. In the seventh Eu site, Eu(7) is bonded in a distorted see-saw-like geometry to two equivalent Sb(2) and two equivalent Sb(3) atoms. In the eighth Eu site, Eu(8) is bonded to one Sb(1), one Sb(3), one Sb(4), one Sb(5), and one Sb(7) atom to form distorted EuSb5 trigonal bipyramids that share a cornercorner with one Eu(4)Sb4 tetrahedra, corners with three equivalent Eu(9)Sb5 trigonal bipyramids, corners with two equivalent Eu(3)Sb4 trigonal pyramids, an edgeedge with one Eu(8)Sb5 trigonal bipyramid, an edgeedge with one Eu(9)Sb5 trigonal bipyramid, and an edgeedge with one Eu(3)Sb4 trigonal pyramid. In the ninth Eu site, Eu(9) is bonded to one Sb(1), one Sb(3), one Sb(4), one Sb(6), and one Sb(7) atom to form distorted EuSb5 trigonal bipyramids that share a cornercorner with one Eu(4)Sb4 tetrahedra, corners with three equivalent Eu(8)Sb5 trigonal bipyramids, corners with two equivalent Eu(3)Sb4 trigonal pyramids, an edgeedge with one Eu(8)Sb5 trigonal bipyramid, an edgeedge with one Eu(9)Sb5 trigonal bipyramid, and an edgeedge with one Eu(3)Sb4 trigonal pyramid. There are seven inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), one Eu(4), one Eu(5), one Eu(6), one Eu(8), and one Eu(9) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to one Eu(4), one Eu(5), one Eu(6), one Eu(7), two equivalent Eu(1), and two equivalent Eu(2) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), one Eu(5), one Eu(6), one Eu(7), one Eu(8), and one Eu(9) atom. In the fourth Sb site, Sb(4) is bonded in a 6-coordinate geometry to one Eu(5), one Eu(6), one Eu(8), one Eu(9), and two equivalent Eu(3) atoms. In the fifth Sb site, Sb(5) is bonded in a 8-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), two equivalent Eu(6), and two equivalent Eu(8) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), two equivalent Eu(5), and two equivalent Eu(9) atoms. In the seventh Sb site, Sb(7) is bonded in a body-centered cubic geometry to two equivalent Eu(5), two equivalent Eu(6), two equivalent Eu(8), and two equivalent Eu(9) atoms. | Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. There are nine inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. The Eu(1)-Sb(1) bond length is 3.34 Å. The Eu(1)-Sb(3) bond length is 3.34 Å. The Eu(1)-Sb(5) bond length is 3.35 Å. The Eu(1)-Sb(6) bond length is 3.39 Å. Both Eu(1)-Sb(2) bond lengths are 3.53 Å. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. The Eu(2)-Sb(1) bond length is 3.36 Å. The Eu(2)-Sb(3) bond length is 3.32 Å. The Eu(2)-Sb(5) bond length is 3.37 Å. The Eu(2)-Sb(6) bond length is 3.37 Å. There is one shorter (3.52 Å) and one longer (3.53 Å) Eu(2)-Sb(2) bond length. In the third Eu site, Eu(3) is bonded to one Sb(1), one Sb(3), and two equivalent Sb(4) atoms to form distorted EuSb4 trigonal pyramids that share a cornercorner with one Eu(4)Sb4 tetrahedra, corners with two equivalent Eu(8)Sb5 trigonal bipyramids, corners with two equivalent Eu(9)Sb5 trigonal bipyramids, an edgeedge with one Eu(8)Sb5 trigonal bipyramid, an edgeedge with one Eu(9)Sb5 trigonal bipyramid, and an edgeedge with one Eu(3)Sb4 trigonal pyramid. The Eu(3)-Sb(1) bond length is 3.18 Å. The Eu(3)-Sb(3) bond length is 3.22 Å. Both Eu(3)-Sb(4) bond lengths are 3.29 Å. In the fourth Eu site, Eu(4) is bonded to two equivalent Sb(1) and two equivalent Sb(2) atoms to form distorted EuSb4 tetrahedra that share corners with two equivalent Eu(8)Sb5 trigonal bipyramids, corners with two equivalent Eu(9)Sb5 trigonal bipyramids, and corners with two equivalent Eu(3)Sb4 trigonal pyramids. Both Eu(4)-Sb(1) bond lengths are 3.18 Å. Both Eu(4)-Sb(2) bond lengths are 3.33 Å. In the fifth Eu site, Eu(5) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), one Sb(4), one Sb(6), and one Sb(7) atom. The Eu(5)-Sb(1) bond length is 3.40 Å. The Eu(5)-Sb(2) bond length is 3.72 Å. The Eu(5)-Sb(3) bond length is 3.57 Å. The Eu(5)-Sb(4) bond length is 3.20 Å. The Eu(5)-Sb(6) bond length is 3.27 Å. The Eu(5)-Sb(7) bond length is 3.75 Å. In the sixth Eu site, Eu(6) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), one Sb(4), one Sb(5), and one Sb(7) atom. The Eu(6)-Sb(1) bond length is 3.42 Å. The Eu(6)-Sb(2) bond length is 3.73 Å. The Eu(6)-Sb(3) bond length is 3.61 Å. The Eu(6)-Sb(4) bond length is 3.21 Å. The Eu(6)-Sb(5) bond length is 3.28 Å. The Eu(6)-Sb(7) bond length is 3.69 Å. In the seventh Eu site, Eu(7) is bonded in a distorted see-saw-like geometry to two equivalent Sb(2) and two equivalent Sb(3) atoms. Both Eu(7)-Sb(2) bond lengths are 3.33 Å. Both Eu(7)-Sb(3) bond lengths are 3.26 Å. In the eighth Eu site, Eu(8) is bonded to one Sb(1), one Sb(3), one Sb(4), one Sb(5), and one Sb(7) atom to form distorted EuSb5 trigonal bipyramids that share a cornercorner with one Eu(4)Sb4 tetrahedra, corners with three equivalent Eu(9)Sb5 trigonal bipyramids, corners with two equivalent Eu(3)Sb4 trigonal pyramids, an edgeedge with one Eu(8)Sb5 trigonal bipyramid, an edgeedge with one Eu(9)Sb5 trigonal bipyramid, and an edgeedge with one Eu(3)Sb4 trigonal pyramid. The Eu(8)-Sb(1) bond length is 3.55 Å. The Eu(8)-Sb(3) bond length is 3.33 Å. The Eu(8)-Sb(4) bond length is 3.28 Å. The Eu(8)-Sb(5) bond length is 3.36 Å. The Eu(8)-Sb(7) bond length is 3.51 Å. In the ninth Eu site, Eu(9) is bonded to one Sb(1), one Sb(3), one Sb(4), one Sb(6), and one Sb(7) atom to form distorted EuSb5 trigonal bipyramids that share a cornercorner with one Eu(4)Sb4 tetrahedra, corners with three equivalent Eu(8)Sb5 trigonal bipyramids, corners with two equivalent Eu(3)Sb4 trigonal pyramids, an edgeedge with one Eu(8)Sb5 trigonal bipyramid, an edgeedge with one Eu(9)Sb5 trigonal bipyramid, and an edgeedge with one Eu(3)Sb4 trigonal pyramid. The Eu(9)-Sb(1) bond length is 3.57 Å. The Eu(9)-Sb(3) bond length is 3.35 Å. The Eu(9)-Sb(4) bond length is 3.27 Å. The Eu(9)-Sb(6) bond length is 3.31 Å. The Eu(9)-Sb(7) bond length is 3.46 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), one Eu(4), one Eu(5), one Eu(6), one Eu(8), and one Eu(9) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to one Eu(4), one Eu(5), one Eu(6), one Eu(7), two equivalent Eu(1), and two equivalent Eu(2) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Eu(1), one Eu(2), one Eu(3), one Eu(5), one Eu(6), one Eu(7), one Eu(8), and one Eu(9) atom. In the fourth Sb site, Sb(4) is bonded in a 6-coordinate geometry to one Eu(5), one Eu(6), one Eu(8), one Eu(9), and two equivalent Eu(3) atoms. In the fifth Sb site, Sb(5) is bonded in a 8-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), two equivalent Eu(6), and two equivalent Eu(8) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), two equivalent Eu(5), and two equivalent Eu(9) atoms. In the seventh Sb site, Sb(7) is bonded in a body-centered cubic geometry to two equivalent Eu(5), two equivalent Eu(6), two equivalent Eu(8), and two equivalent Eu(9) atoms. | [CIF]
data_Eu16Sb11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.761
_cell_length_b 12.741
_cell_length_c 12.720
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu16Sb11
_chemical_formula_sum 'Eu32 Sb22'
_cell_volume 1905.964
_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
Eu Eu0 1 0.999 0.912 0.207 1.0
Eu Eu1 1 0.001 0.588 0.707 1.0
Eu Eu2 1 0.999 0.088 0.793 1.0
Eu Eu3 1 0.001 0.412 0.293 1.0
Eu Eu4 1 0.002 0.793 0.911 1.0
Eu Eu5 1 0.998 0.707 0.411 1.0
Eu Eu6 1 0.002 0.207 0.089 1.0
Eu Eu7 1 0.998 0.293 0.589 1.0
Eu Eu8 1 0.499 0.866 0.366 1.0
Eu Eu9 1 0.501 0.634 0.866 1.0
Eu Eu10 1 0.499 0.134 0.634 1.0
Eu Eu11 1 0.501 0.366 0.134 1.0
Eu Eu12 1 0.147 0.000 0.500 1.0
Eu Eu13 1 0.853 0.500 0.000 1.0
Eu Eu14 1 0.293 0.791 0.074 1.0
Eu Eu15 1 0.707 0.709 0.574 1.0
Eu Eu16 1 0.293 0.209 0.926 1.0
Eu Eu17 1 0.707 0.291 0.426 1.0
Eu Eu18 1 0.707 0.926 0.792 1.0
Eu Eu19 1 0.293 0.574 0.292 1.0
Eu Eu20 1 0.707 0.074 0.208 1.0
Eu Eu21 1 0.293 0.426 0.708 1.0
Eu Eu22 1 0.791 0.000 0.500 1.0
Eu Eu23 1 0.209 0.500 0.000 1.0
Eu Eu24 1 0.312 0.295 0.431 1.0
Eu Eu25 1 0.688 0.205 0.931 1.0
Eu Eu26 1 0.312 0.705 0.569 1.0
Eu Eu27 1 0.688 0.795 0.069 1.0
Eu Eu28 1 0.682 0.568 0.300 1.0
Eu Eu29 1 0.318 0.932 0.800 1.0
Eu Eu30 1 0.682 0.432 0.700 1.0
Eu Eu31 1 0.318 0.068 0.200 1.0
Sb Sb32 1 0.234 0.833 0.332 1.0
Sb Sb33 1 0.766 0.667 0.832 1.0
Sb Sb34 1 0.234 0.167 0.668 1.0
Sb Sb35 1 0.766 0.333 0.168 1.0
Sb Sb36 1 0.031 0.644 0.144 1.0
Sb Sb37 1 0.969 0.856 0.644 1.0
Sb Sb38 1 0.031 0.356 0.856 1.0
Sb Sb39 1 0.969 0.144 0.356 1.0
Sb Sb40 1 0.763 0.819 0.321 1.0
Sb Sb41 1 0.237 0.681 0.821 1.0
Sb Sb42 1 0.763 0.181 0.679 1.0
Sb Sb43 1 0.237 0.319 0.179 1.0
Sb Sb44 1 0.489 0.624 0.124 1.0
Sb Sb45 1 0.511 0.876 0.624 1.0
Sb Sb46 1 0.489 0.376 0.876 1.0
Sb Sb47 1 0.511 0.124 0.376 1.0
Sb Sb48 1 0.148 0.500 0.500 1.0
Sb Sb49 1 0.852 0.000 0.000 1.0
Sb Sb50 1 0.847 0.500 0.500 1.0
Sb Sb51 1 0.153 0.000 0.000 1.0
Sb Sb52 1 0.497 0.500 0.500 1.0
Sb Sb53 1 0.503 0.000 0.000 1.0
[/CIF]
|
Sr3TaCoO7 | P1 | triclinic | 3 | null | null | null | null | Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(11), two equivalent O(12), and two equivalent O(17) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(14), one O(16), two equivalent O(11), two equivalent O(18), and two equivalent O(9) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(13), one O(15), two equivalent O(10), two equivalent O(12), and two equivalent O(19) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(15), one O(16), two equivalent O(10), two equivalent O(20), and two equivalent O(9) atoms. In the fifth Sr site, Sr(5) is bonded in a 9-coordinate geometry to one O(1), one O(21), one O(23), two equivalent O(25), two equivalent O(5), and two equivalent O(7) atoms. In the sixth Sr site, Sr(6) is bonded in a 9-coordinate geometry to one O(2), one O(21), one O(22), two equivalent O(26), two equivalent O(5), and two equivalent O(6) atoms. In the seventh Sr site, Sr(7) is bonded in a 9-coordinate geometry to one O(23), one O(24), one O(3), two equivalent O(27), two equivalent O(7), and two equivalent O(8) atoms. In the eighth Sr site, Sr(8) is bonded in a 9-coordinate geometry to one O(22), one O(24), one O(4), two equivalent O(28), two equivalent O(6), and two equivalent O(8) atoms. In the ninth Sr site, Sr(9) is bonded in a 9-coordinate geometry to one O(13), one O(14), one O(5), two equivalent O(1), two equivalent O(17), and two equivalent O(2) atoms. In the tenth Sr site, Sr(10) is bonded in a 9-coordinate geometry to one O(14), one O(16), one O(6), two equivalent O(18), two equivalent O(2), and two equivalent O(4) atoms. In the eleventh Sr site, Sr(11) is bonded in a 9-coordinate geometry to one O(13), one O(15), one O(7), two equivalent O(1), two equivalent O(19), and two equivalent O(3) atoms. In the twelfth Sr site, Sr(12) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(8), two equivalent O(20), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(25), one O(26), one O(5), one O(9), and two equivalent O(21) atoms to form TaO6 octahedra that share a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Ta site, Ta(2) is bonded to one O(10), one O(26), one O(28), one O(6), and two equivalent O(22) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the third Ta site, Ta(3) is bonded to one O(11), one O(25), one O(27), one O(7), and two equivalent O(23) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(27), one O(28), one O(8), and two equivalent O(24) atoms to form TaO6 octahedra that share a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and corners with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(12), one O(17), one O(19), and two equivalent O(13) atoms to form distorted CoO6 octahedra that share a cornercorner with one Ta(4)O6 octahedra and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(11), one O(17), one O(18), one O(2), and two equivalent O(14) atoms. In the third Co site, Co(3) is bonded in a 6-coordinate geometry to one O(10), one O(19), one O(20), one O(3), and two equivalent O(15) atoms. In the fourth Co site, Co(4) is bonded to one O(18), one O(20), one O(4), one O(9), and two equivalent O(16) atoms to form CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Sr(5), two equivalent Sr(11), two equivalent Sr(9), and one Co(1) atom to form distorted OSr5Co octahedra that share corners with two equivalent O(14)Sr4Co2 octahedra, corners with two equivalent O(15)Sr4Co2 octahedra, corners with two equivalent O(17)Sr4Co2 octahedra, corners with two equivalent O(19)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(2)Sr5Co octahedra, edges with two equivalent O(1)Sr5Co octahedra, edges with two equivalent O(5)Sr5Ta octahedra, edges with two equivalent O(7)Sr5Ta octahedra, a faceface with one O(17)Sr4Co2 octahedra, a faceface with one O(19)Sr4Co2 octahedra, and faces with two equivalent O(13)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the second O site, O(2) is bonded to one Sr(6), two equivalent Sr(10), two equivalent Sr(9), and one Co(2) atom to form distorted OSr5Co octahedra that share corners with two equivalent O(13)Sr4Co2 octahedra, corners with two equivalent O(16)Sr4Co2 octahedra, corners with two equivalent O(17)Sr4Co2 octahedra, corners with two equivalent O(18)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, an edgeedge with one O(1)Sr5Co octahedra, an edgeedge with one O(4)Sr5Co octahedra, edges with two equivalent O(2)Sr5Co octahedra, edges with two equivalent O(5)Sr5Ta octahedra, edges with two equivalent O(6)Sr5Ta octahedra, a faceface with one O(17)Sr4Co2 octahedra, a faceface with one O(18)Sr4Co2 octahedra, and faces with two equivalent O(14)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-57°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(7), two equivalent Sr(11), two equivalent Sr(12), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Sr(8), two equivalent Sr(10), two equivalent Sr(12), and one Co(4) atom to form distorted OSr5Co octahedra that share corners with two equivalent O(14)Sr4Co2 octahedra, corners with two equivalent O(15)Sr4Co2 octahedra, corners with two equivalent O(18)Sr4Co2 octahedra, corners with two equivalent O(20)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(2)Sr5Co octahedra, edges with two equivalent O(4)Sr5Co octahedra, edges with two equivalent O(6)Sr5Ta octahedra, edges with two equivalent O(8)Sr5Ta octahedra, a faceface with one O(18)Sr4Co2 octahedra, a faceface with one O(20)Sr4Co2 octahedra, and faces with two equivalent O(16)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the fifth O site, O(5) is bonded to one Sr(9), two equivalent Sr(5), two equivalent Sr(6), and one Ta(1) atom to form OSr5Ta octahedra that share a cornercorner with one O(13)Sr4Co2 octahedra, a cornercorner with one O(14)Sr4Co2 octahedra, corners with two equivalent O(17)Sr4Co2 octahedra, corners with two equivalent O(6)Sr5Ta octahedra, corners with two equivalent O(7)Sr5Ta octahedra, an edgeedge with one O(6)Sr5Ta octahedra, an edgeedge with one O(7)Sr5Ta octahedra, edges with two equivalent O(1)Sr5Co octahedra, edges with two equivalent O(2)Sr5Co octahedra, and edges with two equivalent O(5)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the sixth O site, O(6) is bonded to one Sr(10), two equivalent Sr(6), two equivalent Sr(8), and one Ta(2) atom to form distorted OSr5Ta octahedra that share a cornercorner with one O(14)Sr4Co2 octahedra, a cornercorner with one O(16)Sr4Co2 octahedra, corners with two equivalent O(18)Sr4Co2 octahedra, corners with two equivalent O(5)Sr5Ta octahedra, corners with two equivalent O(8)Sr5Ta octahedra, an edgeedge with one O(5)Sr5Ta octahedra, an edgeedge with one O(8)Sr5Ta octahedra, edges with two equivalent O(2)Sr5Co octahedra, edges with two equivalent O(4)Sr5Co octahedra, and edges with two equivalent O(6)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-50°. In the seventh O site, O(7) is bonded to one Sr(11), two equivalent Sr(5), two equivalent Sr(7), and one Ta(3) atom to form OSr5Ta octahedra that share a cornercorner with one O(13)Sr4Co2 octahedra, a cornercorner with one O(15)Sr4Co2 octahedra, corners with two equivalent O(19)Sr4Co2 octahedra, corners with two equivalent O(5)Sr5Ta octahedra, corners with two equivalent O(8)Sr5Ta octahedra, an edgeedge with one O(5)Sr5Ta octahedra, an edgeedge with one O(8)Sr5Ta octahedra, edges with two equivalent O(1)Sr5Co octahedra, and edges with two equivalent O(7)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the eighth O site, O(8) is bonded to one Sr(12), two equivalent Sr(7), two equivalent Sr(8), and one Ta(4) atom to form OSr5Ta octahedra that share a cornercorner with one O(15)Sr4Co2 octahedra, a cornercorner with one O(16)Sr4Co2 octahedra, corners with two equivalent O(20)Sr4Co2 octahedra, corners with two equivalent O(6)Sr5Ta octahedra, corners with two equivalent O(7)Sr5Ta octahedra, an edgeedge with one O(6)Sr5Ta octahedra, an edgeedge with one O(7)Sr5Ta octahedra, edges with two equivalent O(4)Sr5Co octahedra, and edges with two equivalent O(8)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-50°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent Sr(4), one Ta(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(2), and one Co(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(3), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to two equivalent Sr(1), two equivalent Sr(3), one Ta(4), and one Co(1) atom. In the thirteenth O site, O(13) is bonded to one Sr(1), one Sr(11), one Sr(3), one Sr(9), and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(5)Sr5Ta octahedra, a cornercorner with one O(7)Sr5Ta octahedra, corners with two equivalent O(13)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(14)Sr4Co2 octahedra, an edgeedge with one O(15)Sr4Co2 octahedra, faces with two equivalent O(17)Sr4Co2 octahedra, faces with two equivalent O(19)Sr4Co2 octahedra, and faces with two equivalent O(1)Sr5Co octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the fourteenth O site, O(14) is bonded to one Sr(1), one Sr(10), one Sr(2), one Sr(9), and two equivalent Co(2) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(5)Sr5Ta octahedra, a cornercorner with one O(6)Sr5Ta octahedra, corners with two equivalent O(14)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, an edgeedge with one O(13)Sr4Co2 octahedra, an edgeedge with one O(16)Sr4Co2 octahedra, faces with two equivalent O(17)Sr4Co2 octahedra, faces with two equivalent O(18)Sr4Co2 octahedra, and faces with two equivalent O(2)Sr5Co octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the fifteenth O site, O(15) is bonded to one Sr(11), one Sr(12), one Sr(3), one Sr(4), and two equivalent Co(3) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(7)Sr5Ta octahedra, a cornercorner with one O(8)Sr5Ta octahedra, corners with two equivalent O(15)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, an edgeedge with one O(13)Sr4Co2 octahedra, an edgeedge with one O(16)Sr4Co2 octahedra, faces with two equivalent O(19)Sr4Co2 octahedra, and faces with two equivalent O(20)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 15-54°. In the sixteenth O site, O(16) is bonded to one Sr(10), one Sr(12), one Sr(2), one Sr(4), and two equivalent Co(4) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(6)Sr5Ta octahedra, a cornercorner with one O(8)Sr5Ta octahedra, corners with two equivalent O(16)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(14)Sr4Co2 octahedra, an edgeedge with one O(15)Sr4Co2 octahedra, faces with two equivalent O(18)Sr4Co2 octahedra, faces with two equivalent O(20)Sr4Co2 octahedra, and faces with two equivalent O(4)Sr5Co octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the seventeenth O site, O(17) is bonded to two equivalent Sr(1), two equivalent Sr(9), one Co(1), and one Co(2) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(18)Sr4Co2 octahedra, a cornercorner with one O(19)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(2)Sr5Co octahedra, corners with two equivalent O(5)Sr5Ta octahedra, edges with two equivalent O(17)Sr4Co2 octahedra, a faceface with one O(1)Sr5Co octahedra, a faceface with one O(2)Sr5Co octahedra, faces with two equivalent O(13)Sr4Co2 octahedra, and faces with two equivalent O(14)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-53°. In the eighteenth O site, O(18) is bonded to two equivalent Sr(10), two equivalent Sr(2), one Co(2), and one Co(4) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(17)Sr4Co2 octahedra, a cornercorner with one O(20)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, corners with two equivalent O(6)Sr5Ta octahedra, edges with two equivalent O(18)Sr4Co2 octahedra, a faceface with one O(2)Sr5Co octahedra, a faceface with one O(4)Sr5Co octahedra, faces with two equivalent O(14)Sr4Co2 octahedra, and faces with two equivalent O(16)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-57°. In the nineteenth O site, O(19) is bonded to two equivalent Sr(11), two equivalent Sr(3), one Co(1), and one Co(3) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(17)Sr4Co2 octahedra, a cornercorner with one O(20)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(7)Sr5Ta octahedra, edges with two equivalent O(19)Sr4Co2 octahedra, a faceface with one O(1)Sr5Co octahedra, faces with two equivalent O(13)Sr4Co2 octahedra, and faces with two equivalent O(15)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the twentieth O site, O(20) is bonded to two equivalent Sr(12), two equivalent Sr(4), one Co(3), and one Co(4) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(18)Sr4Co2 octahedra, a cornercorner with one O(19)Sr4Co2 octahedra, corners with two equivalent O(4)Sr5Co octahedra, corners with two equivalent O(8)Sr5Ta octahedra, edges with two equivalent O(20)Sr4Co2 octahedra, a faceface with one O(4)Sr5Co octahedra, faces with two equivalent O(15)Sr4Co2 octahedra, and faces with two equivalent O(16)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the twenty-first O site, O(21) is bonded in a distorted linear geometry to one Sr(5), one Sr(6), and two equivalent Ta(1) atoms. In the twenty-second O site, O(22) is bonded in a distorted linear geometry to one Sr(6), one Sr(8), and two equivalent Ta(2) atoms. In the twenty-third O site, O(23) is bonded in a distorted linear geometry to one Sr(5), one Sr(7), and two equivalent Ta(3) atoms. In the twenty-fourth O site, O(24) is bonded in a distorted linear geometry to one Sr(7), one Sr(8), and two equivalent Ta(4) atoms. In the twenty-fifth O site, O(25) is bonded in a distorted linear geometry to two equivalent Sr(5), one Ta(1), and one Ta(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted linear geometry to two equivalent Sr(6), one Ta(1), and one Ta(2) atom. In the twenty-seventh O site, O(27) is bonded in a distorted linear geometry to two equivalent Sr(7), one Ta(3), and one Ta(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted linear geometry to two equivalent Sr(8), one Ta(2), and one Ta(4) atom. | Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(11), two equivalent O(12), and two equivalent O(17) atoms. The Sr(1)-O(13) bond length is 2.56 Å. The Sr(1)-O(14) bond length is 2.56 Å. Both Sr(1)-O(11) bond lengths are 2.86 Å. Both Sr(1)-O(12) bond lengths are 2.88 Å. Both Sr(1)-O(17) bond lengths are 2.59 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(14), one O(16), two equivalent O(11), two equivalent O(18), and two equivalent O(9) atoms. The Sr(2)-O(14) bond length is 2.62 Å. The Sr(2)-O(16) bond length is 2.60 Å. Both Sr(2)-O(11) bond lengths are 2.86 Å. Both Sr(2)-O(18) bond lengths are 2.58 Å. Both Sr(2)-O(9) bond lengths are 2.86 Å. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(13), one O(15), two equivalent O(10), two equivalent O(12), and two equivalent O(19) atoms. The Sr(3)-O(13) bond length is 2.60 Å. The Sr(3)-O(15) bond length is 2.55 Å. Both Sr(3)-O(10) bond lengths are 2.84 Å. There is one shorter (2.84 Å) and one longer (2.85 Å) Sr(3)-O(12) bond length. Both Sr(3)-O(19) bond lengths are 2.60 Å. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(15), one O(16), two equivalent O(10), two equivalent O(20), and two equivalent O(9) atoms. The Sr(4)-O(15) bond length is 2.59 Å. The Sr(4)-O(16) bond length is 2.61 Å. There is one shorter (2.86 Å) and one longer (2.88 Å) Sr(4)-O(10) bond length. There is one shorter (2.57 Å) and one longer (2.58 Å) Sr(4)-O(20) bond length. There is one shorter (2.89 Å) and one longer (2.92 Å) Sr(4)-O(9) bond length. In the fifth Sr site, Sr(5) is bonded in a 9-coordinate geometry to one O(1), one O(21), one O(23), two equivalent O(25), two equivalent O(5), and two equivalent O(7) atoms. The Sr(5)-O(1) bond length is 2.37 Å. The Sr(5)-O(21) bond length is 2.75 Å. The Sr(5)-O(23) bond length is 2.73 Å. Both Sr(5)-O(25) bond lengths are 2.75 Å. Both Sr(5)-O(5) bond lengths are 2.79 Å. Both Sr(5)-O(7) bond lengths are 2.79 Å. In the sixth Sr site, Sr(6) is bonded in a 9-coordinate geometry to one O(2), one O(21), one O(22), two equivalent O(26), two equivalent O(5), and two equivalent O(6) atoms. The Sr(6)-O(2) bond length is 2.37 Å. The Sr(6)-O(21) bond length is 2.75 Å. The Sr(6)-O(22) bond length is 2.73 Å. Both Sr(6)-O(26) bond lengths are 2.77 Å. Both Sr(6)-O(5) bond lengths are 2.79 Å. Both Sr(6)-O(6) bond lengths are 2.78 Å. In the seventh Sr site, Sr(7) is bonded in a 9-coordinate geometry to one O(23), one O(24), one O(3), two equivalent O(27), two equivalent O(7), and two equivalent O(8) atoms. The Sr(7)-O(23) bond length is 2.75 Å. The Sr(7)-O(24) bond length is 2.74 Å. The Sr(7)-O(3) bond length is 2.36 Å. Both Sr(7)-O(27) bond lengths are 2.74 Å. Both Sr(7)-O(7) bond lengths are 2.80 Å. Both Sr(7)-O(8) bond lengths are 2.79 Å. In the eighth Sr site, Sr(8) is bonded in a 9-coordinate geometry to one O(22), one O(24), one O(4), two equivalent O(28), two equivalent O(6), and two equivalent O(8) atoms. The Sr(8)-O(22) bond length is 2.76 Å. The Sr(8)-O(24) bond length is 2.75 Å. The Sr(8)-O(4) bond length is 2.36 Å. Both Sr(8)-O(28) bond lengths are 2.73 Å. Both Sr(8)-O(6) bond lengths are 2.82 Å. There is one shorter (2.79 Å) and one longer (2.80 Å) Sr(8)-O(8) bond length. In the ninth Sr site, Sr(9) is bonded in a 9-coordinate geometry to one O(13), one O(14), one O(5), two equivalent O(1), two equivalent O(17), and two equivalent O(2) atoms. The Sr(9)-O(13) bond length is 2.69 Å. The Sr(9)-O(14) bond length is 2.66 Å. The Sr(9)-O(5) bond length is 2.66 Å. Both Sr(9)-O(1) bond lengths are 2.80 Å. Both Sr(9)-O(17) bond lengths are 2.71 Å. Both Sr(9)-O(2) bond lengths are 2.78 Å. In the tenth Sr site, Sr(10) is bonded in a 9-coordinate geometry to one O(14), one O(16), one O(6), two equivalent O(18), two equivalent O(2), and two equivalent O(4) atoms. The Sr(10)-O(14) bond length is 2.75 Å. The Sr(10)-O(16) bond length is 2.68 Å. The Sr(10)-O(6) bond length is 2.63 Å. There is one shorter (2.72 Å) and one longer (2.75 Å) Sr(10)-O(18) bond length. There is one shorter (2.87 Å) and one longer (2.90 Å) Sr(10)-O(2) bond length. There is one shorter (2.76 Å) and one longer (2.79 Å) Sr(10)-O(4) bond length. In the eleventh Sr site, Sr(11) is bonded in a 9-coordinate geometry to one O(13), one O(15), one O(7), two equivalent O(1), two equivalent O(19), and two equivalent O(3) atoms. The Sr(11)-O(13) bond length is 2.71 Å. The Sr(11)-O(15) bond length is 2.67 Å. The Sr(11)-O(7) bond length is 2.61 Å. Both Sr(11)-O(1) bond lengths are 2.82 Å. Both Sr(11)-O(19) bond lengths are 2.73 Å. Both Sr(11)-O(3) bond lengths are 2.75 Å. In the twelfth Sr site, Sr(12) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(8), two equivalent O(20), two equivalent O(3), and two equivalent O(4) atoms. The Sr(12)-O(15) bond length is 2.77 Å. The Sr(12)-O(16) bond length is 2.64 Å. The Sr(12)-O(8) bond length is 2.64 Å. There is one shorter (2.71 Å) and one longer (2.73 Å) Sr(12)-O(20) bond length. There is one shorter (2.92 Å) and one longer (2.93 Å) Sr(12)-O(3) bond length. Both Sr(12)-O(4) bond lengths are 2.78 Å. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(25), one O(26), one O(5), one O(9), and two equivalent O(21) atoms to form TaO6 octahedra that share a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Ta(1)-O(25) bond length is 1.97 Å. The Ta(1)-O(26) bond length is 1.97 Å. The Ta(1)-O(5) bond length is 2.09 Å. The Ta(1)-O(9) bond length is 1.92 Å. Both Ta(1)-O(21) bond lengths are 1.99 Å. In the second Ta site, Ta(2) is bonded to one O(10), one O(26), one O(28), one O(6), and two equivalent O(22) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Ta(2)-O(10) bond length is 1.91 Å. The Ta(2)-O(26) bond length is 1.98 Å. The Ta(2)-O(28) bond length is 1.97 Å. The Ta(2)-O(6) bond length is 2.09 Å. Both Ta(2)-O(22) bond lengths are 1.99 Å. In the third Ta site, Ta(3) is bonded to one O(11), one O(25), one O(27), one O(7), and two equivalent O(23) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. The Ta(3)-O(11) bond length is 1.91 Å. The Ta(3)-O(25) bond length is 1.97 Å. The Ta(3)-O(27) bond length is 1.97 Å. The Ta(3)-O(7) bond length is 2.09 Å. Both Ta(3)-O(23) bond lengths are 1.99 Å. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(27), one O(28), one O(8), and two equivalent O(24) atoms to form TaO6 octahedra that share a cornercorner with one Ta(2)O6 octahedra, a cornercorner with one Ta(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and corners with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Ta(4)-O(12) bond length is 1.91 Å. The Ta(4)-O(27) bond length is 1.97 Å. The Ta(4)-O(28) bond length is 1.97 Å. The Ta(4)-O(8) bond length is 2.10 Å. Both Ta(4)-O(24) bond lengths are 1.99 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(12), one O(17), one O(19), and two equivalent O(13) atoms to form distorted CoO6 octahedra that share a cornercorner with one Ta(4)O6 octahedra and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. The Co(1)-O(1) bond length is 1.96 Å. The Co(1)-O(12) bond length is 2.56 Å. The Co(1)-O(17) bond length is 1.98 Å. The Co(1)-O(19) bond length is 1.91 Å. Both Co(1)-O(13) bond lengths are 2.00 Å. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(11), one O(17), one O(18), one O(2), and two equivalent O(14) atoms. The Co(2)-O(11) bond length is 2.56 Å. The Co(2)-O(17) bond length is 2.03 Å. The Co(2)-O(18) bond length is 1.88 Å. The Co(2)-O(2) bond length is 1.94 Å. Both Co(2)-O(14) bond lengths are 2.00 Å. In the third Co site, Co(3) is bonded in a 6-coordinate geometry to one O(10), one O(19), one O(20), one O(3), and two equivalent O(15) atoms. The Co(3)-O(10) bond length is 2.57 Å. The Co(3)-O(19) bond length is 2.04 Å. The Co(3)-O(20) bond length is 1.88 Å. The Co(3)-O(3) bond length is 1.94 Å. Both Co(3)-O(15) bond lengths are 2.00 Å. In the fourth Co site, Co(4) is bonded to one O(18), one O(20), one O(4), one O(9), and two equivalent O(16) atoms to form CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. The Co(4)-O(18) bond length is 2.06 Å. The Co(4)-O(20) bond length is 2.08 Å. The Co(4)-O(4) bond length is 2.05 Å. The Co(4)-O(9) bond length is 2.40 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Co(4)-O(16) bond length. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Sr(5), two equivalent Sr(11), two equivalent Sr(9), and one Co(1) atom to form distorted OSr5Co octahedra that share corners with two equivalent O(14)Sr4Co2 octahedra, corners with two equivalent O(15)Sr4Co2 octahedra, corners with two equivalent O(17)Sr4Co2 octahedra, corners with two equivalent O(19)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(2)Sr5Co octahedra, edges with two equivalent O(1)Sr5Co octahedra, edges with two equivalent O(5)Sr5Ta octahedra, edges with two equivalent O(7)Sr5Ta octahedra, a faceface with one O(17)Sr4Co2 octahedra, a faceface with one O(19)Sr4Co2 octahedra, and faces with two equivalent O(13)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the second O site, O(2) is bonded to one Sr(6), two equivalent Sr(10), two equivalent Sr(9), and one Co(2) atom to form distorted OSr5Co octahedra that share corners with two equivalent O(13)Sr4Co2 octahedra, corners with two equivalent O(16)Sr4Co2 octahedra, corners with two equivalent O(17)Sr4Co2 octahedra, corners with two equivalent O(18)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, an edgeedge with one O(1)Sr5Co octahedra, an edgeedge with one O(4)Sr5Co octahedra, edges with two equivalent O(2)Sr5Co octahedra, edges with two equivalent O(5)Sr5Ta octahedra, edges with two equivalent O(6)Sr5Ta octahedra, a faceface with one O(17)Sr4Co2 octahedra, a faceface with one O(18)Sr4Co2 octahedra, and faces with two equivalent O(14)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-57°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(7), two equivalent Sr(11), two equivalent Sr(12), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Sr(8), two equivalent Sr(10), two equivalent Sr(12), and one Co(4) atom to form distorted OSr5Co octahedra that share corners with two equivalent O(14)Sr4Co2 octahedra, corners with two equivalent O(15)Sr4Co2 octahedra, corners with two equivalent O(18)Sr4Co2 octahedra, corners with two equivalent O(20)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(2)Sr5Co octahedra, edges with two equivalent O(4)Sr5Co octahedra, edges with two equivalent O(6)Sr5Ta octahedra, edges with two equivalent O(8)Sr5Ta octahedra, a faceface with one O(18)Sr4Co2 octahedra, a faceface with one O(20)Sr4Co2 octahedra, and faces with two equivalent O(16)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the fifth O site, O(5) is bonded to one Sr(9), two equivalent Sr(5), two equivalent Sr(6), and one Ta(1) atom to form OSr5Ta octahedra that share a cornercorner with one O(13)Sr4Co2 octahedra, a cornercorner with one O(14)Sr4Co2 octahedra, corners with two equivalent O(17)Sr4Co2 octahedra, corners with two equivalent O(6)Sr5Ta octahedra, corners with two equivalent O(7)Sr5Ta octahedra, an edgeedge with one O(6)Sr5Ta octahedra, an edgeedge with one O(7)Sr5Ta octahedra, edges with two equivalent O(1)Sr5Co octahedra, edges with two equivalent O(2)Sr5Co octahedra, and edges with two equivalent O(5)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the sixth O site, O(6) is bonded to one Sr(10), two equivalent Sr(6), two equivalent Sr(8), and one Ta(2) atom to form distorted OSr5Ta octahedra that share a cornercorner with one O(14)Sr4Co2 octahedra, a cornercorner with one O(16)Sr4Co2 octahedra, corners with two equivalent O(18)Sr4Co2 octahedra, corners with two equivalent O(5)Sr5Ta octahedra, corners with two equivalent O(8)Sr5Ta octahedra, an edgeedge with one O(5)Sr5Ta octahedra, an edgeedge with one O(8)Sr5Ta octahedra, edges with two equivalent O(2)Sr5Co octahedra, edges with two equivalent O(4)Sr5Co octahedra, and edges with two equivalent O(6)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-50°. In the seventh O site, O(7) is bonded to one Sr(11), two equivalent Sr(5), two equivalent Sr(7), and one Ta(3) atom to form OSr5Ta octahedra that share a cornercorner with one O(13)Sr4Co2 octahedra, a cornercorner with one O(15)Sr4Co2 octahedra, corners with two equivalent O(19)Sr4Co2 octahedra, corners with two equivalent O(5)Sr5Ta octahedra, corners with two equivalent O(8)Sr5Ta octahedra, an edgeedge with one O(5)Sr5Ta octahedra, an edgeedge with one O(8)Sr5Ta octahedra, edges with two equivalent O(1)Sr5Co octahedra, and edges with two equivalent O(7)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the eighth O site, O(8) is bonded to one Sr(12), two equivalent Sr(7), two equivalent Sr(8), and one Ta(4) atom to form OSr5Ta octahedra that share a cornercorner with one O(15)Sr4Co2 octahedra, a cornercorner with one O(16)Sr4Co2 octahedra, corners with two equivalent O(20)Sr4Co2 octahedra, corners with two equivalent O(6)Sr5Ta octahedra, corners with two equivalent O(7)Sr5Ta octahedra, an edgeedge with one O(6)Sr5Ta octahedra, an edgeedge with one O(7)Sr5Ta octahedra, edges with two equivalent O(4)Sr5Co octahedra, and edges with two equivalent O(8)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-50°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent Sr(4), one Ta(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(2), and one Co(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(3), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to two equivalent Sr(1), two equivalent Sr(3), one Ta(4), and one Co(1) atom. In the thirteenth O site, O(13) is bonded to one Sr(1), one Sr(11), one Sr(3), one Sr(9), and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(5)Sr5Ta octahedra, a cornercorner with one O(7)Sr5Ta octahedra, corners with two equivalent O(13)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(14)Sr4Co2 octahedra, an edgeedge with one O(15)Sr4Co2 octahedra, faces with two equivalent O(17)Sr4Co2 octahedra, faces with two equivalent O(19)Sr4Co2 octahedra, and faces with two equivalent O(1)Sr5Co octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the fourteenth O site, O(14) is bonded to one Sr(1), one Sr(10), one Sr(2), one Sr(9), and two equivalent Co(2) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(5)Sr5Ta octahedra, a cornercorner with one O(6)Sr5Ta octahedra, corners with two equivalent O(14)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, an edgeedge with one O(13)Sr4Co2 octahedra, an edgeedge with one O(16)Sr4Co2 octahedra, faces with two equivalent O(17)Sr4Co2 octahedra, faces with two equivalent O(18)Sr4Co2 octahedra, and faces with two equivalent O(2)Sr5Co octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the fifteenth O site, O(15) is bonded to one Sr(11), one Sr(12), one Sr(3), one Sr(4), and two equivalent Co(3) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(7)Sr5Ta octahedra, a cornercorner with one O(8)Sr5Ta octahedra, corners with two equivalent O(15)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, an edgeedge with one O(13)Sr4Co2 octahedra, an edgeedge with one O(16)Sr4Co2 octahedra, faces with two equivalent O(19)Sr4Co2 octahedra, and faces with two equivalent O(20)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 15-54°. In the sixteenth O site, O(16) is bonded to one Sr(10), one Sr(12), one Sr(2), one Sr(4), and two equivalent Co(4) atoms to form distorted OSr4Co2 octahedra that share a cornercorner with one O(6)Sr5Ta octahedra, a cornercorner with one O(8)Sr5Ta octahedra, corners with two equivalent O(16)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, an edgeedge with one O(14)Sr4Co2 octahedra, an edgeedge with one O(15)Sr4Co2 octahedra, faces with two equivalent O(18)Sr4Co2 octahedra, faces with two equivalent O(20)Sr4Co2 octahedra, and faces with two equivalent O(4)Sr5Co octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the seventeenth O site, O(17) is bonded to two equivalent Sr(1), two equivalent Sr(9), one Co(1), and one Co(2) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(18)Sr4Co2 octahedra, a cornercorner with one O(19)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(2)Sr5Co octahedra, corners with two equivalent O(5)Sr5Ta octahedra, edges with two equivalent O(17)Sr4Co2 octahedra, a faceface with one O(1)Sr5Co octahedra, a faceface with one O(2)Sr5Co octahedra, faces with two equivalent O(13)Sr4Co2 octahedra, and faces with two equivalent O(14)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-53°. In the eighteenth O site, O(18) is bonded to two equivalent Sr(10), two equivalent Sr(2), one Co(2), and one Co(4) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(17)Sr4Co2 octahedra, a cornercorner with one O(20)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Co octahedra, corners with two equivalent O(4)Sr5Co octahedra, corners with two equivalent O(6)Sr5Ta octahedra, edges with two equivalent O(18)Sr4Co2 octahedra, a faceface with one O(2)Sr5Co octahedra, a faceface with one O(4)Sr5Co octahedra, faces with two equivalent O(14)Sr4Co2 octahedra, and faces with two equivalent O(16)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-57°. In the nineteenth O site, O(19) is bonded to two equivalent Sr(11), two equivalent Sr(3), one Co(1), and one Co(3) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(17)Sr4Co2 octahedra, a cornercorner with one O(20)Sr4Co2 octahedra, corners with two equivalent O(1)Sr5Co octahedra, corners with two equivalent O(7)Sr5Ta octahedra, edges with two equivalent O(19)Sr4Co2 octahedra, a faceface with one O(1)Sr5Co octahedra, faces with two equivalent O(13)Sr4Co2 octahedra, and faces with two equivalent O(15)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the twentieth O site, O(20) is bonded to two equivalent Sr(12), two equivalent Sr(4), one Co(3), and one Co(4) atom to form distorted OSr4Co2 octahedra that share a cornercorner with one O(18)Sr4Co2 octahedra, a cornercorner with one O(19)Sr4Co2 octahedra, corners with two equivalent O(4)Sr5Co octahedra, corners with two equivalent O(8)Sr5Ta octahedra, edges with two equivalent O(20)Sr4Co2 octahedra, a faceface with one O(4)Sr5Co octahedra, faces with two equivalent O(15)Sr4Co2 octahedra, and faces with two equivalent O(16)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the twenty-first O site, O(21) is bonded in a distorted linear geometry to one Sr(5), one Sr(6), and two equivalent Ta(1) atoms. In the twenty-second O site, O(22) is bonded in a distorted linear geometry to one Sr(6), one Sr(8), and two equivalent Ta(2) atoms. In the twenty-third O site, O(23) is bonded in a distorted linear geometry to one Sr(5), one Sr(7), and two equivalent Ta(3) atoms. In the twenty-fourth O site, O(24) is bonded in a distorted linear geometry to one Sr(7), one Sr(8), and two equivalent Ta(4) atoms. In the twenty-fifth O site, O(25) is bonded in a distorted linear geometry to two equivalent Sr(5), one Ta(1), and one Ta(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted linear geometry to two equivalent Sr(6), one Ta(1), and one Ta(2) atom. In the twenty-seventh O site, O(27) is bonded in a distorted linear geometry to two equivalent Sr(7), one Ta(3), and one Ta(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted linear geometry to two equivalent Sr(8), one Ta(2), and one Ta(4) atom. | [CIF]
data_Sr3TaCoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.935
_cell_length_b 3.966
_cell_length_c 11.148
_cell_angle_alpha 100.225
_cell_angle_beta 100.137
_cell_angle_gamma 90.027
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaCoO7
_chemical_formula_sum 'Sr3 Ta1 Co1 O7'
_cell_volume 168.437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.105 0.107 0.215 1.0
O O1 1 0.200 0.198 0.397 1.0
O O2 1 0.804 0.805 0.610 1.0
O O3 1 0.990 0.990 0.981 1.0
O O4 1 0.099 0.597 0.195 1.0
O O5 1 0.598 0.096 0.193 1.0
O O6 1 0.896 0.397 0.793 1.0
O O7 1 0.396 0.896 0.792 1.0
Sr Sr8 1 0.521 0.519 0.039 1.0
Sr Sr9 1 0.308 0.308 0.616 1.0
Sr Sr10 1 0.681 0.684 0.366 1.0
Ta Ta11 1 0.902 0.902 0.803 1.0
[/CIF]
|
KMnO6I | P312 | trigonal | 3 | null | null | null | null | KMnO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. O(1) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(1), and one I(1) atom. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. | KMnO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. All K(1)-O(1) bond lengths are 2.79 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mn(1)-O(1) bond lengths are 1.95 Å. O(1) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(1), and one I(1) atom. The O(1)-I(1) bond length is 1.92 Å. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. | [CIF]
data_KMnIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.128
_cell_length_b 5.128
_cell_length_c 6.128
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnIO6
_chemical_formula_sum 'K1 Mn1 I1 O6'
_cell_volume 139.564
_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
I I0 1 0.000 0.000 0.000 1.0
K K1 1 0.333 0.667 0.500 1.0
Mn Mn2 1 0.667 0.333 0.000 1.0
O O3 1 0.954 0.283 0.176 1.0
O O4 1 0.717 0.671 0.176 1.0
O O5 1 0.717 0.046 0.824 1.0
O O6 1 0.329 0.046 0.176 1.0
O O7 1 0.329 0.283 0.824 1.0
O O8 1 0.954 0.671 0.824 1.0
[/CIF]
|
Na3Os | P6_3/mmc | hexagonal | 3 | null | null | null | null | Na3Os crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a distorted see-saw-like geometry to four equivalent Os(1) atoms. Os(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of face and corner-sharing OsNa12 cuboctahedra. | Na3Os crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a distorted see-saw-like geometry to four equivalent Os(1) atoms. There are two shorter (3.16 Å) and two longer (3.22 Å) Na(1)-Os(1) bond lengths. Os(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of face and corner-sharing OsNa12 cuboctahedra. | [CIF]
data_Na3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.441
_cell_length_b 6.441
_cell_length_c 5.283
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Os
_chemical_formula_sum 'Na6 Os2'
_cell_volume 189.794
_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 0.822 0.178 0.750 1.0
Na Na1 1 0.356 0.178 0.750 1.0
Na Na2 1 0.822 0.644 0.750 1.0
Na Na3 1 0.178 0.822 0.250 1.0
Na Na4 1 0.644 0.822 0.250 1.0
Na Na5 1 0.178 0.356 0.250 1.0
Os Os6 1 0.667 0.333 0.250 1.0
Os Os7 1 0.333 0.667 0.750 1.0
[/CIF]
|
Tm3Hg | Pm-3m | cubic | 3 | null | null | null | null | Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to eight equivalent Tm(1) and four equivalent Hg(1) atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Tm12 cuboctahedra, edges with sixteen equivalent Tm(1)Tm8Hg4 cuboctahedra, faces with four equivalent Hg(1)Tm12 cuboctahedra, and faces with fourteen equivalent Tm(1)Tm8Hg4 cuboctahedra. Hg(1) is bonded to twelve equivalent Tm(1) atoms to form HgTm12 cuboctahedra that share corners with twelve equivalent Hg(1)Tm12 cuboctahedra, edges with twenty-four equivalent Tm(1)Tm8Hg4 cuboctahedra, faces with six equivalent Hg(1)Tm12 cuboctahedra, and faces with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra. | Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to eight equivalent Tm(1) and four equivalent Hg(1) atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Tm12 cuboctahedra, edges with sixteen equivalent Tm(1)Tm8Hg4 cuboctahedra, faces with four equivalent Hg(1)Tm12 cuboctahedra, and faces with fourteen equivalent Tm(1)Tm8Hg4 cuboctahedra. All Tm(1)-Tm(1) bond lengths are 3.35 Å. All Tm(1)-Hg(1) bond lengths are 3.35 Å. Hg(1) is bonded to twelve equivalent Tm(1) atoms to form HgTm12 cuboctahedra that share corners with twelve equivalent Hg(1)Tm12 cuboctahedra, edges with twenty-four equivalent Tm(1)Tm8Hg4 cuboctahedra, faces with six equivalent Hg(1)Tm12 cuboctahedra, and faces with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra. | [CIF]
data_Tm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.743
_cell_length_b 4.743
_cell_length_c 4.743
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Hg
_chemical_formula_sum 'Tm3 Hg1'
_cell_volume 106.704
_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
Tm Tm0 1 0.000 0.500 0.500 1.0
Tm Tm1 1 0.500 0.000 0.500 1.0
Tm Tm2 1 0.500 0.500 0.000 1.0
Hg Hg3 1 0.000 0.000 0.000 1.0
[/CIF]
|
Mg(NiO2)2 | Cmcm | orthorhombic | 3 | null | null | null | null | Mg(NiO2)2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ni(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Ni(1) atoms to form distorted OMg2Ni3 trigonal bipyramids that share corners with four equivalent O(3)Mg2Ni4 octahedra, corners with five equivalent O(2)Mg2Ni2 tetrahedra, corners with two equivalent O(1)Mg2Ni3 trigonal bipyramids, edges with three equivalent O(3)Mg2Ni4 octahedra, an edgeedge with one O(2)Mg2Ni2 tetrahedra, and edges with five equivalent O(1)Mg2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-44°. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ni(1) atoms to form OMg2Ni2 tetrahedra that share corners with two equivalent O(2)Mg2Ni2 tetrahedra, corners with ten equivalent O(1)Mg2Ni3 trigonal bipyramids, edges with four equivalent O(3)Mg2Ni4 octahedra, and edges with two equivalent O(1)Mg2Ni3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Ni(1) atoms to form distorted OMg2Ni4 octahedra that share corners with two equivalent O(3)Mg2Ni4 octahedra, corners with eight equivalent O(1)Mg2Ni3 trigonal bipyramids, edges with two equivalent O(3)Mg2Ni4 octahedra, edges with four equivalent O(2)Mg2Ni2 tetrahedra, and edges with six equivalent O(1)Mg2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. | Mg(NiO2)2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Mg(1)-O(2) bond lengths are 2.04 Å. Both Mg(1)-O(3) bond lengths are 2.55 Å. All Mg(1)-O(1) bond lengths are 2.23 Å. Ni(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. The Ni(1)-O(2) bond length is 1.90 Å. Both Ni(1)-O(3) bond lengths are 2.04 Å. There is one shorter (1.92 Å) and two longer (2.02 Å) Ni(1)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Ni(1) atoms to form distorted OMg2Ni3 trigonal bipyramids that share corners with four equivalent O(3)Mg2Ni4 octahedra, corners with five equivalent O(2)Mg2Ni2 tetrahedra, corners with two equivalent O(1)Mg2Ni3 trigonal bipyramids, edges with three equivalent O(3)Mg2Ni4 octahedra, an edgeedge with one O(2)Mg2Ni2 tetrahedra, and edges with five equivalent O(1)Mg2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-44°. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ni(1) atoms to form OMg2Ni2 tetrahedra that share corners with two equivalent O(2)Mg2Ni2 tetrahedra, corners with ten equivalent O(1)Mg2Ni3 trigonal bipyramids, edges with four equivalent O(3)Mg2Ni4 octahedra, and edges with two equivalent O(1)Mg2Ni3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Ni(1) atoms to form distorted OMg2Ni4 octahedra that share corners with two equivalent O(3)Mg2Ni4 octahedra, corners with eight equivalent O(1)Mg2Ni3 trigonal bipyramids, edges with two equivalent O(3)Mg2Ni4 octahedra, edges with four equivalent O(2)Mg2Ni2 tetrahedra, and edges with six equivalent O(1)Mg2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. | [CIF]
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.978
_cell_length_b 4.978
_cell_length_c 9.345
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 146.063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg2 Ni4 O8'
_cell_volume 129.274
_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 0.608 0.392 0.750 1.0
Mg Mg1 1 0.392 0.608 0.250 1.0
Ni Ni2 1 0.135 0.865 0.070 1.0
Ni Ni3 1 0.865 0.135 0.930 1.0
Ni Ni4 1 0.135 0.865 0.430 1.0
Ni Ni5 1 0.865 0.135 0.570 1.0
O O6 1 0.776 0.224 0.386 1.0
O O7 1 0.224 0.776 0.614 1.0
O O8 1 0.224 0.776 0.886 1.0
O O9 1 0.776 0.224 0.114 1.0
O O10 1 0.042 0.958 0.250 1.0
O O11 1 0.958 0.042 0.750 1.0
O O12 1 0.500 0.500 0.000 1.0
O O13 1 0.500 0.500 0.500 1.0
[/CIF]
|
Pr4Se3(O5F3)2 | P1 | triclinic | 3 | null | null | null | null | Pr4Se3(O5F3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to one O(10), one O(18), one O(5), one O(8), one F(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom. In the second Pr site, Pr(2) is bonded in a 10-coordinate geometry to one O(1), one O(11), one O(14), one O(17), one O(20), one O(6), one F(2), one F(5), one F(7), and one F(9) atom. In the third Pr site, Pr(3) is bonded in a 10-coordinate geometry to one O(10), one O(15), one O(16), one O(4), one O(5), one O(8), one F(1), one F(11), one F(12), and one F(3) atom. In the fourth Pr site, Pr(4) is bonded in a 10-coordinate geometry to one O(13), one O(18), one O(7), one O(8), one F(10), one F(4), one F(5), one F(7), one F(8), and one F(9) atom. In the fifth Pr site, Pr(5) is bonded in a 10-coordinate geometry to one O(13), one O(16), one O(18), one O(4), one O(7), one O(9), one F(10), one F(11), one F(3), and one F(8) atom. In the sixth Pr site, Pr(6) is bonded in a 10-coordinate geometry to one O(11), one O(20), one O(3), one O(6), one F(10), one F(12), one F(3), one F(5), one F(8), and one F(9) atom. In the seventh Pr site, Pr(7) is bonded in a 10-coordinate geometry to one O(12), one O(19), one O(20), one O(3), one F(1), one F(11), one F(12), one F(4), one F(6), and one F(8) atom. In the eighth Pr site, Pr(8) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(14), one O(19), one O(2), one O(3), one F(2), one F(4), one F(6), and one F(7) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(13), one O(5), and one O(8) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(1), one O(16), one O(17), and one O(9) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(11), one O(12), and one O(3) atom. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one O(10), one O(18), and one O(7) atom. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to one O(19), one O(20), and one O(6) atom. In the sixth Se site, Se(6) is bonded in a tetrahedral geometry to one O(14), one O(15), one O(2), and one O(4) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pr(2), one Pr(8), and one Se(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Pr(8) and one Se(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(6), one Pr(7), one Pr(8), and one Se(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Pr(3), one Pr(5), and one Se(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Pr(1), one Pr(3), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Pr(2), one Pr(6), and one Se(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Pr(4), one Pr(5), and one Se(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(3), one Pr(4), and one Se(1) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Pr(5) and one Se(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Pr(1), one Pr(3), and one Se(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Pr(2), one Pr(6), and one Se(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Pr(7), one Pr(8), and one Se(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Pr(4), one Pr(5), and one Se(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Pr(2), one Pr(8), and one Se(6) atom. In the fifteenth O site, O(15) is bonded in a distorted water-like geometry to one Pr(3) and one Se(6) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Pr(3), one Pr(5), and one Se(2) atom. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Pr(2) and one Se(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(4), one Pr(5), and one Se(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Pr(7), one Pr(8), and one Se(5) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Pr(2), one Pr(6), one Pr(7), and one Se(5) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Pr(1), one Pr(3), and one Pr(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Pr(1), one Pr(2), and one Pr(8) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Pr(3), one Pr(5), and one Pr(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(4), one Pr(7), and one Pr(8) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Pr(4), and one Pr(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Pr(1), one Pr(7), and one Pr(8) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Pr(2), one Pr(4), and one Pr(8) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Pr(4), one Pr(5), one Pr(6), and one Pr(7) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Pr(2), one Pr(4), and one Pr(6) atom. In the tenth F site, F(10) is bonded in a trigonal non-coplanar geometry to one Pr(4), one Pr(5), and one Pr(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Pr(3), one Pr(5), and one Pr(7) atom. In the twelfth F site, F(12) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(3), one Pr(6), and one Pr(7) atom. | Pr4Se3(O5F3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to one O(10), one O(18), one O(5), one O(8), one F(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom. The Pr(1)-O(10) bond length is 2.60 Å. The Pr(1)-O(18) bond length is 2.65 Å. The Pr(1)-O(5) bond length is 2.53 Å. The Pr(1)-O(8) bond length is 2.77 Å. The Pr(1)-F(1) bond length is 2.39 Å. The Pr(1)-F(12) bond length is 2.71 Å. The Pr(1)-F(2) bond length is 2.55 Å. The Pr(1)-F(4) bond length is 2.45 Å. The Pr(1)-F(5) bond length is 2.44 Å. The Pr(1)-F(6) bond length is 2.42 Å. In the second Pr site, Pr(2) is bonded in a 10-coordinate geometry to one O(1), one O(11), one O(14), one O(17), one O(20), one O(6), one F(2), one F(5), one F(7), and one F(9) atom. The Pr(2)-O(1) bond length is 2.79 Å. The Pr(2)-O(11) bond length is 2.41 Å. The Pr(2)-O(14) bond length is 2.53 Å. The Pr(2)-O(17) bond length is 2.75 Å. The Pr(2)-O(20) bond length is 2.63 Å. The Pr(2)-O(6) bond length is 2.45 Å. The Pr(2)-F(2) bond length is 2.46 Å. The Pr(2)-F(5) bond length is 2.96 Å. The Pr(2)-F(7) bond length is 2.44 Å. The Pr(2)-F(9) bond length is 2.48 Å. In the third Pr site, Pr(3) is bonded in a 10-coordinate geometry to one O(10), one O(15), one O(16), one O(4), one O(5), one O(8), one F(1), one F(11), one F(12), and one F(3) atom. The Pr(3)-O(10) bond length is 2.46 Å. The Pr(3)-O(15) bond length is 2.75 Å. The Pr(3)-O(16) bond length is 2.59 Å. The Pr(3)-O(4) bond length is 2.76 Å. The Pr(3)-O(5) bond length is 2.47 Å. The Pr(3)-O(8) bond length is 2.60 Å. The Pr(3)-F(1) bond length is 2.42 Å. The Pr(3)-F(11) bond length is 2.47 Å. The Pr(3)-F(12) bond length is 2.93 Å. The Pr(3)-F(3) bond length is 2.48 Å. In the fourth Pr site, Pr(4) is bonded in a 10-coordinate geometry to one O(13), one O(18), one O(7), one O(8), one F(10), one F(4), one F(5), one F(7), one F(8), and one F(9) atom. The Pr(4)-O(13) bond length is 2.69 Å. The Pr(4)-O(18) bond length is 2.84 Å. The Pr(4)-O(7) bond length is 2.50 Å. The Pr(4)-O(8) bond length is 2.70 Å. The Pr(4)-F(10) bond length is 2.35 Å. The Pr(4)-F(4) bond length is 2.39 Å. The Pr(4)-F(5) bond length is 2.46 Å. The Pr(4)-F(7) bond length is 2.52 Å. The Pr(4)-F(8) bond length is 2.62 Å. The Pr(4)-F(9) bond length is 2.33 Å. In the fifth Pr site, Pr(5) is bonded in a 10-coordinate geometry to one O(13), one O(16), one O(18), one O(4), one O(7), one O(9), one F(10), one F(11), one F(3), and one F(8) atom. The Pr(5)-O(13) bond length is 2.46 Å. The Pr(5)-O(16) bond length is 2.73 Å. The Pr(5)-O(18) bond length is 2.57 Å. The Pr(5)-O(4) bond length is 2.56 Å. The Pr(5)-O(7) bond length is 2.54 Å. The Pr(5)-O(9) bond length is 2.69 Å. The Pr(5)-F(10) bond length is 2.53 Å. The Pr(5)-F(11) bond length is 2.43 Å. The Pr(5)-F(3) bond length is 2.47 Å. The Pr(5)-F(8) bond length is 2.91 Å. In the sixth Pr site, Pr(6) is bonded in a 10-coordinate geometry to one O(11), one O(20), one O(3), one O(6), one F(10), one F(12), one F(3), one F(5), one F(8), and one F(9) atom. The Pr(6)-O(11) bond length is 2.70 Å. The Pr(6)-O(20) bond length is 2.82 Å. The Pr(6)-O(3) bond length is 2.73 Å. The Pr(6)-O(6) bond length is 2.53 Å. The Pr(6)-F(10) bond length is 2.38 Å. The Pr(6)-F(12) bond length is 2.46 Å. The Pr(6)-F(3) bond length is 2.53 Å. The Pr(6)-F(5) bond length is 2.70 Å. The Pr(6)-F(8) bond length is 2.45 Å. The Pr(6)-F(9) bond length is 2.34 Å. In the seventh Pr site, Pr(7) is bonded in a 10-coordinate geometry to one O(12), one O(19), one O(20), one O(3), one F(1), one F(11), one F(12), one F(4), one F(6), and one F(8) atom. The Pr(7)-O(12) bond length is 2.49 Å. The Pr(7)-O(19) bond length is 2.66 Å. The Pr(7)-O(20) bond length is 2.67 Å. The Pr(7)-O(3) bond length is 2.81 Å. The Pr(7)-F(1) bond length is 2.37 Å. The Pr(7)-F(11) bond length is 2.54 Å. The Pr(7)-F(12) bond length is 2.44 Å. The Pr(7)-F(4) bond length is 2.70 Å. The Pr(7)-F(6) bond length is 2.37 Å. The Pr(7)-F(8) bond length is 2.46 Å. In the eighth Pr site, Pr(8) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(14), one O(19), one O(2), one O(3), one F(2), one F(4), one F(6), and one F(7) atom. The Pr(8)-O(1) bond length is 2.59 Å. The Pr(8)-O(12) bond length is 2.51 Å. The Pr(8)-O(14) bond length is 2.72 Å. The Pr(8)-O(19) bond length is 2.48 Å. The Pr(8)-O(2) bond length is 2.73 Å. The Pr(8)-O(3) bond length is 2.50 Å. The Pr(8)-F(2) bond length is 2.49 Å. The Pr(8)-F(4) bond length is 2.93 Å. The Pr(8)-F(6) bond length is 2.38 Å. The Pr(8)-F(7) bond length is 2.37 Å. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(13), one O(5), and one O(8) atom. The Se(1)-O(13) bond length is 1.65 Å. The Se(1)-O(5) bond length is 1.78 Å. The Se(1)-O(8) bond length is 1.75 Å. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(1), one O(16), one O(17), and one O(9) atom. The Se(2)-O(1) bond length is 1.73 Å. The Se(2)-O(16) bond length is 1.68 Å. The Se(2)-O(17) bond length is 1.59 Å. The Se(2)-O(9) bond length is 1.73 Å. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(11), one O(12), and one O(3) atom. The Se(3)-O(11) bond length is 1.67 Å. The Se(3)-O(12) bond length is 1.78 Å. The Se(3)-O(3) bond length is 1.74 Å. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one O(10), one O(18), and one O(7) atom. The Se(4)-O(10) bond length is 1.70 Å. The Se(4)-O(18) bond length is 1.80 Å. The Se(4)-O(7) bond length is 1.76 Å. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to one O(19), one O(20), and one O(6) atom. The Se(5)-O(19) bond length is 1.71 Å. The Se(5)-O(20) bond length is 1.72 Å. The Se(5)-O(6) bond length is 1.75 Å. In the sixth Se site, Se(6) is bonded in a tetrahedral geometry to one O(14), one O(15), one O(2), and one O(4) atom. The Se(6)-O(14) bond length is 1.76 Å. The Se(6)-O(15) bond length is 1.71 Å. The Se(6)-O(2) bond length is 1.66 Å. The Se(6)-O(4) bond length is 1.67 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pr(2), one Pr(8), and one Se(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Pr(8) and one Se(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(6), one Pr(7), one Pr(8), and one Se(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Pr(3), one Pr(5), and one Se(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Pr(1), one Pr(3), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Pr(2), one Pr(6), and one Se(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Pr(4), one Pr(5), and one Se(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(3), one Pr(4), and one Se(1) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Pr(5) and one Se(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Pr(1), one Pr(3), and one Se(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Pr(2), one Pr(6), and one Se(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Pr(7), one Pr(8), and one Se(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Pr(4), one Pr(5), and one Se(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Pr(2), one Pr(8), and one Se(6) atom. In the fifteenth O site, O(15) is bonded in a distorted water-like geometry to one Pr(3) and one Se(6) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Pr(3), one Pr(5), and one Se(2) atom. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Pr(2) and one Se(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(4), one Pr(5), and one Se(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Pr(7), one Pr(8), and one Se(5) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Pr(2), one Pr(6), one Pr(7), and one Se(5) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Pr(1), one Pr(3), and one Pr(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Pr(1), one Pr(2), and one Pr(8) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Pr(3), one Pr(5), and one Pr(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(4), one Pr(7), and one Pr(8) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Pr(4), and one Pr(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Pr(1), one Pr(7), and one Pr(8) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Pr(2), one Pr(4), and one Pr(8) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Pr(4), one Pr(5), one Pr(6), and one Pr(7) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Pr(2), one Pr(4), and one Pr(6) atom. In the tenth F site, F(10) is bonded in a trigonal non-coplanar geometry to one Pr(4), one Pr(5), and one Pr(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Pr(3), one Pr(5), and one Pr(7) atom. In the twelfth F site, F(12) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(3), one Pr(6), and one Pr(7) atom. | [CIF]
data_Pr4Se3(O5F3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.877
_cell_length_b 11.877
_cell_length_c 8.441
_cell_angle_alpha 81.326
_cell_angle_beta 81.326
_cell_angle_gamma 35.288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4Se3(O5F3)2
_chemical_formula_sum 'Pr8 Se6 O20 F12'
_cell_volume 679.162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.151 0.274 0.331 1.0
Pr Pr1 1 0.451 0.290 0.535 1.0
Pr Pr2 1 0.549 0.711 0.465 1.0
Pr Pr3 1 0.283 0.147 0.832 1.0
Pr Pr4 1 0.709 0.547 0.968 1.0
Pr Pr5 1 0.848 0.725 0.671 1.0
Pr Pr6 1 0.724 0.849 0.167 1.0
Pr Pr7 1 0.284 0.455 0.027 1.0
Se Se8 1 0.018 0.170 0.639 1.0
Se Se9 1 0.615 0.384 0.254 1.0
Se Se10 1 0.824 0.988 0.863 1.0
Se Se11 1 0.166 0.018 0.138 1.0
Se Se12 1 0.983 0.829 0.372 1.0
Se Se13 1 0.393 0.611 0.753 1.0
O O14 1 0.419 0.455 0.240 1.0
O O15 1 0.246 0.713 0.917 1.0
O O16 1 0.961 0.753 0.902 1.0
O O17 1 0.586 0.538 0.751 1.0
O O18 1 0.888 0.369 0.495 1.0
O O19 1 0.113 0.631 0.512 1.0
O O20 1 0.357 0.899 0.995 1.0
O O21 1 0.248 0.045 0.599 1.0
O O22 1 0.755 0.286 0.076 1.0
O O23 1 0.256 0.981 0.308 1.0
O O24 1 0.737 0.031 0.692 1.0
O O25 1 0.634 0.109 0.014 1.0
O O26 1 0.978 0.258 0.805 1.0
O O27 1 0.460 0.413 0.746 1.0
O O28 1 0.293 0.745 0.576 1.0
O O29 1 0.547 0.575 0.255 1.0
O O30 1 0.711 0.250 0.414 1.0
O O31 1 0.039 0.254 0.101 1.0
O O32 1 0.022 0.742 0.196 1.0
O O33 1 0.754 0.955 0.397 1.0
F F34 1 0.489 0.959 0.367 1.0
F F35 1 0.352 0.294 0.296 1.0
F F36 1 0.641 0.715 0.707 1.0
F F37 1 0.350 0.154 0.079 1.0
F F38 1 0.151 0.352 0.582 1.0
F F39 1 0.041 0.516 0.132 1.0
F F40 1 0.293 0.353 0.798 1.0
F F41 1 0.644 0.844 0.918 1.0
F F42 1 0.517 0.034 0.638 1.0
F F43 1 0.971 0.479 0.866 1.0
F F44 1 0.715 0.640 0.200 1.0
F F45 1 0.846 0.649 0.417 1.0
[/CIF]
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RbInP2O7 | P2_1/c | monoclinic | 3 | null | null | null | null | RbInP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In(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 InO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two 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(7) atom to form PO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-49°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one In(1), and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one In(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one In(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one In(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Rb(1), one In(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Rb(1), one In(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Rb(1), one P(1), and one P(2) atom. | RbInP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The Rb(1)-O(1) bond length is 3.42 Å. The Rb(1)-O(3) bond length is 2.92 Å. The Rb(1)-O(5) bond length is 3.28 Å. The Rb(1)-O(7) bond length is 3.45 Å. There is one shorter (2.96 Å) and one longer (3.15 Å) Rb(1)-O(2) bond length. There is one shorter (3.20 Å) and one longer (3.32 Å) Rb(1)-O(4) bond length. There is one shorter (2.91 Å) and one longer (3.07 Å) Rb(1)-O(6) bond length. In(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 InO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The In(1)-O(1) bond length is 2.14 Å. The In(1)-O(2) bond length is 2.18 Å. The In(1)-O(3) bond length is 2.16 Å. The In(1)-O(4) bond length is 2.16 Å. The In(1)-O(5) bond length is 2.18 Å. The In(1)-O(6) bond length is 2.18 Å. There are two 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(7) atom to form PO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.64 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-49°. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.63 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one In(1), and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one In(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one In(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one In(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Rb(1), one In(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Rb(1), one In(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Rb(1), one P(1), and one P(2) atom. | [CIF]
data_RbInP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.572
_cell_length_b 7.650
_cell_length_c 8.647
_cell_angle_alpha 74.562
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInP2O7
_chemical_formula_sum 'Rb4 In4 P8 O28'
_cell_volume 674.085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.315 0.686 0.948 1.0
Rb Rb1 1 0.685 0.314 0.052 1.0
Rb Rb2 1 0.815 0.314 0.552 1.0
Rb Rb3 1 0.185 0.686 0.448 1.0
In In4 1 0.400 0.263 0.757 1.0
In In5 1 0.100 0.263 0.257 1.0
In In6 1 0.600 0.737 0.243 1.0
In In7 1 0.900 0.737 0.743 1.0
P P8 1 0.136 0.062 0.687 1.0
P P9 1 0.903 0.632 0.175 1.0
P P10 1 0.097 0.368 0.825 1.0
P P11 1 0.364 0.062 0.187 1.0
P P12 1 0.636 0.938 0.813 1.0
P P13 1 0.403 0.368 0.325 1.0
P P14 1 0.597 0.632 0.675 1.0
P P15 1 0.864 0.938 0.313 1.0
O O16 1 0.588 0.642 0.499 1.0
O O17 1 0.497 0.508 0.778 1.0
O O18 1 0.777 0.954 0.769 1.0
O O19 1 0.223 0.046 0.231 1.0
O O20 1 0.581 0.130 0.769 1.0
O O21 1 0.919 0.130 0.269 1.0
O O22 1 0.003 0.508 0.278 1.0
O O23 1 0.081 0.870 0.731 1.0
O O24 1 0.395 0.175 0.018 1.0
O O25 1 0.729 0.577 0.745 1.0
O O26 1 0.229 0.423 0.755 1.0
O O27 1 0.277 0.046 0.731 1.0
O O28 1 0.066 0.165 0.808 1.0
O O29 1 0.934 0.835 0.192 1.0
O O30 1 0.912 0.642 0.999 1.0
O O31 1 0.723 0.954 0.269 1.0
O O32 1 0.771 0.577 0.245 1.0
O O33 1 0.434 0.165 0.308 1.0
O O34 1 0.997 0.492 0.722 1.0
O O35 1 0.895 0.825 0.482 1.0
O O36 1 0.412 0.358 0.501 1.0
O O37 1 0.566 0.835 0.692 1.0
O O38 1 0.088 0.358 0.001 1.0
O O39 1 0.605 0.825 0.982 1.0
O O40 1 0.271 0.423 0.255 1.0
O O41 1 0.503 0.492 0.222 1.0
O O42 1 0.105 0.175 0.518 1.0
O O43 1 0.419 0.870 0.231 1.0
[/CIF]
|
KBaCeWO6 | F-43m | cubic | 3 | null | null | null | null | KBaCeWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(1), one Ce(1), and one W(1) atom. | KBaCeWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All K(1)-O(1) bond lengths are 3.04 Å. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.04 Å. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-O(1) bond lengths are 2.32 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 1.98 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(1), one Ce(1), and one W(1) atom. | [CIF]
data_KBaCeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.074
_cell_length_b 6.074
_cell_length_c 6.074
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaCeWO6
_chemical_formula_sum 'K1 Ba1 Ce1 W1 O6'
_cell_volume 158.424
_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 0.250 0.250 1.0
Ba Ba1 1 0.750 0.750 0.750 1.0
Ce Ce2 1 0.000 0.000 0.000 1.0
W W3 1 0.500 0.500 0.500 1.0
O O4 1 0.730 0.270 0.270 1.0
O O5 1 0.270 0.730 0.730 1.0
O O6 1 0.730 0.270 0.730 1.0
O O7 1 0.270 0.730 0.270 1.0
O O8 1 0.730 0.730 0.270 1.0
O O9 1 0.270 0.270 0.730 1.0
[/CIF]
|
SrLaVO4 | Cmcm | orthorhombic | 3 | null | null | null | null | SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), three equivalent La(1), and one V(1) atom to form distorted OSr2La3V octahedra that share a cornercorner with one O(2)Sr3La2V octahedra, corners with four equivalent O(1)Sr2La3V octahedra, corners with twelve equivalent O(3)Sr2La2V2 octahedra, edges with two equivalent O(1)Sr2La3V octahedra, edges with six equivalent O(2)Sr3La2V octahedra, and faces with four equivalent O(3)Sr2La2V2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to three equivalent Sr(1), two equivalent La(1), and one V(1) atom to form distorted OSr3La2V octahedra that share a cornercorner with one O(1)Sr2La3V octahedra, corners with four equivalent O(2)Sr3La2V octahedra, corners with twelve equivalent O(3)Sr2La2V2 octahedra, edges with two equivalent O(2)Sr3La2V octahedra, edges with six equivalent O(1)Sr2La3V octahedra, and faces with four equivalent O(3)Sr2La2V2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent La(1), and two equivalent V(1) atoms to form distorted OSr2La2V2 octahedra that share corners with two equivalent O(3)Sr2La2V2 octahedra, corners with six equivalent O(1)Sr2La3V octahedra, corners with six equivalent O(2)Sr3La2V octahedra, edges with two equivalent O(3)Sr2La2V2 octahedra, faces with two equivalent O(1)Sr2La3V octahedra, faces with two equivalent O(2)Sr3La2V octahedra, and faces with four equivalent O(3)Sr2La2V2 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. | SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Both Sr(1)-O(1) bond lengths are 2.79 Å. There is one shorter (2.41 Å) and two longer (2.79 Å) Sr(1)-O(2) bond lengths. All Sr(1)-O(3) bond lengths are 2.71 Å. La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Both La(1)-O(2) bond lengths are 2.78 Å. There is one shorter (2.32 Å) and two longer (2.81 Å) La(1)-O(1) bond lengths. All La(1)-O(3) bond lengths are 2.67 Å. V(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra are not tilted. The V(1)-O(1) bond length is 2.27 Å. The V(1)-O(2) bond length is 2.10 Å. All V(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), three equivalent La(1), and one V(1) atom to form distorted OSr2La3V octahedra that share a cornercorner with one O(2)Sr3La2V octahedra, corners with four equivalent O(1)Sr2La3V octahedra, corners with twelve equivalent O(3)Sr2La2V2 octahedra, edges with two equivalent O(1)Sr2La3V octahedra, edges with six equivalent O(2)Sr3La2V octahedra, and faces with four equivalent O(3)Sr2La2V2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to three equivalent Sr(1), two equivalent La(1), and one V(1) atom to form distorted OSr3La2V octahedra that share a cornercorner with one O(1)Sr2La3V octahedra, corners with four equivalent O(2)Sr3La2V octahedra, corners with twelve equivalent O(3)Sr2La2V2 octahedra, edges with two equivalent O(2)Sr3La2V octahedra, edges with six equivalent O(1)Sr2La3V octahedra, and faces with four equivalent O(3)Sr2La2V2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent La(1), and two equivalent V(1) atoms to form distorted OSr2La2V2 octahedra that share corners with two equivalent O(3)Sr2La2V2 octahedra, corners with six equivalent O(1)Sr2La3V octahedra, corners with six equivalent O(2)Sr3La2V octahedra, edges with two equivalent O(3)Sr2La2V2 octahedra, faces with two equivalent O(1)Sr2La3V octahedra, faces with two equivalent O(2)Sr3La2V octahedra, and faces with four equivalent O(3)Sr2La2V2 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. | [CIF]
data_SrLaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.521
_cell_length_b 5.555
_cell_length_c 6.960
_cell_angle_alpha 90.037
_cell_angle_beta 113.334
_cell_angle_gamma 89.997
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaVO4
_chemical_formula_sum 'Sr2 La2 V2 O8'
_cell_volume 195.962
_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 0.358 0.000 0.716 1.0
La La1 1 0.142 0.500 0.284 1.0
O O2 1 0.176 1.000 0.353 1.0
O O3 1 0.324 0.500 0.647 1.0
O O4 1 0.665 0.500 0.330 1.0
O O5 1 0.835 0.000 0.670 1.0
O O6 1 0.750 0.750 0.000 1.0
O O7 1 0.250 0.250 1.000 1.0
O O8 1 0.750 0.250 1.000 1.0
O O9 1 0.250 0.750 0.000 1.0
Sr Sr10 1 0.854 0.500 0.708 1.0
Sr Sr11 1 0.646 1.000 0.292 1.0
V V12 1 0.501 0.500 0.002 1.0
V V13 1 0.999 0.000 0.998 1.0
[/CIF]
|
V3Ni(PO4)4 | Pm | monoclinic | 3 | null | null | null | null | V3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second V site, V(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third V site, V(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with four equivalent V(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Ni(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one V(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(4) atom. | V3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The V(1)-O(3) bond length is 1.95 Å. The V(1)-O(7) bond length is 1.99 Å. Both V(1)-O(11) bond lengths are 2.08 Å. Both V(1)-O(5) bond lengths are 2.12 Å. In the second V site, V(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. The V(2)-O(10) bond length is 1.94 Å. The V(2)-O(6) bond length is 1.95 Å. Both V(2)-O(2) bond lengths are 2.08 Å. Both V(2)-O(8) bond lengths are 1.94 Å. In the third V site, V(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The V(3)-O(1) bond length is 1.98 Å. The V(3)-O(9) bond length is 1.99 Å. Both V(3)-O(11) bond lengths are 2.09 Å. Both V(3)-O(5) bond lengths are 2.11 Å. Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with four equivalent V(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. The Ni(1)-O(12) bond length is 1.96 Å. The Ni(1)-O(4) bond length is 1.95 Å. Both Ni(1)-O(2) bond lengths are 2.10 Å. Both Ni(1)-O(8) bond lengths are 2.29 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(10) bond length is 1.54 Å. Both P(1)-O(2) bond lengths are 1.58 Å. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.52 Å. Both P(2)-O(5) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. The P(3)-O(4) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.52 Å. Both P(3)-O(8) bond lengths are 1.61 Å. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. The P(4)-O(12) bond length is 1.50 Å. The P(4)-O(3) bond length is 1.52 Å. Both P(4)-O(11) bond lengths are 1.60 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Ni(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one V(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(4) atom. | [CIF]
data_V3Ni(PO4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.868
_cell_length_b 4.855
_cell_length_c 10.019
_cell_angle_alpha 89.667
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Ni(PO4)4
_chemical_formula_sum 'V3 Ni1 P4 O16'
_cell_volume 285.409
_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 0.000 0.484 0.772 1.0
V V1 1 0.500 0.541 0.223 1.0
V V2 1 0.500 0.979 0.729 1.0
Ni Ni3 1 0.000 0.042 0.276 1.0
P P4 1 0.500 0.099 0.399 1.0
P P5 1 0.500 0.412 0.907 1.0
P P6 1 0.000 0.563 0.096 1.0
P P7 1 0.000 0.918 0.594 1.0
O O8 1 0.500 0.150 0.549 1.0
O O9 1 0.300 0.254 0.325 1.0
O O10 1 0.700 0.254 0.325 1.0
O O11 1 0.000 0.225 0.623 1.0
O O12 1 0.000 0.255 0.110 1.0
O O13 1 0.296 0.265 0.833 1.0
O O14 1 0.704 0.265 0.833 1.0
O O15 1 0.500 0.336 0.056 1.0
O O16 1 0.000 0.657 0.951 1.0
O O17 1 0.790 0.705 0.173 1.0
O O18 1 0.210 0.705 0.173 1.0
O O19 1 0.500 0.722 0.885 1.0
O O20 1 0.500 0.787 0.374 1.0
O O21 1 0.796 0.769 0.672 1.0
O O22 1 0.204 0.769 0.672 1.0
O O23 1 0.000 0.848 0.448 1.0
[/CIF]
|
TiS2 | P6/mmm | hexagonal | 3 | null | null | null | null | TiS2 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to twelve equivalent S(1) atoms to form a mixture of distorted edge and face-sharing TiS12 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent S(1) atoms. | TiS2 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to twelve equivalent S(1) atoms to form a mixture of distorted edge and face-sharing TiS12 cuboctahedra. All Ti(1)-S(1) bond lengths are 2.89 Å. S(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent S(1) atoms. All S(1)-S(1) bond lengths are 2.49 Å. | [CIF]
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.314
_cell_length_b 4.314
_cell_length_c 2.931
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume 47.231
_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 0.000 0.000 0.000 1.0
S S1 1 0.667 0.333 0.500 1.0
S S2 1 0.333 0.667 0.500 1.0
[/CIF]
|
(Bi)5(AlCl4)3 | R-3c | trigonal | 0 | null | null | null | null | (Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen AlCl4 clusters. In each AlCl4 cluster, Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Al(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Al(1) atom. | (Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen AlCl4 clusters. In each AlCl4 cluster, Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atoms. Both Al(1)-Cl(1) bond lengths are 2.15 Å. Both Al(1)-Cl(2) bond lengths are 2.14 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Al(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Al(1) atom. | [CIF]
data_Al3Bi5Cl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.167
_cell_length_b 12.167
_cell_length_c 12.167
_cell_angle_alpha 58.428
_cell_angle_beta 58.428
_cell_angle_gamma 58.428
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Bi5Cl12
_chemical_formula_sum 'Al6 Bi10 Cl24'
_cell_volume 1227.798
_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
Al Al0 1 0.224 0.750 0.276 1.0
Al Al1 1 0.776 0.250 0.724 1.0
Al Al2 1 0.724 0.776 0.250 1.0
Al Al3 1 0.276 0.224 0.750 1.0
Al Al4 1 0.250 0.724 0.776 1.0
Al Al5 1 0.750 0.276 0.224 1.0
Bi Bi6 1 0.909 0.591 0.750 1.0
Bi Bi7 1 0.671 0.671 0.671 1.0
Bi Bi8 1 0.171 0.171 0.171 1.0
Bi Bi9 1 0.409 0.250 0.091 1.0
Bi Bi10 1 0.329 0.329 0.329 1.0
Bi Bi11 1 0.091 0.409 0.250 1.0
Bi Bi12 1 0.829 0.829 0.829 1.0
Bi Bi13 1 0.591 0.750 0.909 1.0
Bi Bi14 1 0.750 0.909 0.591 1.0
Bi Bi15 1 0.250 0.091 0.409 1.0
Cl Cl16 1 0.075 0.694 0.960 1.0
Cl Cl17 1 0.112 0.268 0.696 1.0
Cl Cl18 1 0.460 0.194 0.575 1.0
Cl Cl19 1 0.696 0.112 0.268 1.0
Cl Cl20 1 0.694 0.960 0.075 1.0
Cl Cl21 1 0.306 0.040 0.925 1.0
Cl Cl22 1 0.732 0.304 0.888 1.0
Cl Cl23 1 0.888 0.732 0.304 1.0
Cl Cl24 1 0.575 0.460 0.194 1.0
Cl Cl25 1 0.196 0.768 0.612 1.0
Cl Cl26 1 0.960 0.075 0.694 1.0
Cl Cl27 1 0.040 0.925 0.306 1.0
Cl Cl28 1 0.268 0.696 0.112 1.0
Cl Cl29 1 0.540 0.806 0.425 1.0
Cl Cl30 1 0.806 0.425 0.540 1.0
Cl Cl31 1 0.304 0.888 0.732 1.0
Cl Cl32 1 0.768 0.612 0.196 1.0
Cl Cl33 1 0.388 0.804 0.232 1.0
Cl Cl34 1 0.232 0.388 0.804 1.0
Cl Cl35 1 0.925 0.306 0.040 1.0
Cl Cl36 1 0.804 0.232 0.388 1.0
Cl Cl37 1 0.194 0.575 0.460 1.0
Cl Cl38 1 0.612 0.196 0.768 1.0
Cl Cl39 1 0.425 0.540 0.806 1.0
[/CIF]
|
Rb2Cr2O7 | P2_1/c | monoclinic | 3 | null | null | null | null | Rb2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing CrO4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CrO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Rb(2), two equivalent Rb(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one Cr(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Rb(2) and one Cr(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), and one Cr(1) atom. | Rb2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. The Rb(1)-O(3) bond length is 2.87 Å. The Rb(1)-O(4) bond length is 3.12 Å. The Rb(1)-O(6) bond length is 2.90 Å. The Rb(1)-O(7) bond length is 2.89 Å. There is one shorter (3.08 Å) and one longer (3.10 Å) Rb(1)-O(1) bond length. There is one shorter (2.93 Å) and one longer (2.96 Å) Rb(1)-O(2) bond length. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. The Rb(2)-O(1) bond length is 3.01 Å. The Rb(2)-O(2) bond length is 2.93 Å. The Rb(2)-O(3) bond length is 2.86 Å. There is one shorter (2.94 Å) and one longer (3.34 Å) Rb(2)-O(5) bond length. There is one shorter (2.90 Å) and one longer (2.93 Å) Rb(2)-O(6) bond length. There is one shorter (3.02 Å) and one longer (3.04 Å) Rb(2)-O(7) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing CrO4 tetrahedra. The Cr(1)-O(4) bond length is 1.78 Å. The Cr(1)-O(5) bond length is 1.61 Å. The Cr(1)-O(6) bond length is 1.62 Å. The Cr(1)-O(7) bond length is 1.62 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CrO4 tetrahedra. The Cr(2)-O(1) bond length is 1.62 Å. The Cr(2)-O(2) bond length is 1.62 Å. The Cr(2)-O(3) bond length is 1.61 Å. The Cr(2)-O(4) bond length is 1.77 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Rb(2), two equivalent Rb(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one Cr(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Rb(2) and one Cr(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), and one Cr(1) atom. | [CIF]
data_Rb2Cr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.592
_cell_length_b 7.663
_cell_length_c 15.214
_cell_angle_alpha 63.758
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr2O7
_chemical_formula_sum 'Rb8 Cr8 O28'
_cell_volume 793.897
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.274 0.061 0.637 1.0
Rb Rb1 1 0.226 0.061 0.137 1.0
Rb Rb2 1 0.118 0.515 0.842 1.0
Rb Rb3 1 0.726 0.939 0.363 1.0
Rb Rb4 1 0.618 0.485 0.658 1.0
Rb Rb5 1 0.882 0.485 0.158 1.0
Rb Rb6 1 0.774 0.939 0.863 1.0
Rb Rb7 1 0.382 0.515 0.342 1.0
Cr Cr8 1 0.663 0.399 0.920 1.0
Cr Cr9 1 0.786 0.006 0.610 1.0
Cr Cr10 1 0.163 0.601 0.580 1.0
Cr Cr11 1 0.837 0.399 0.420 1.0
Cr Cr12 1 0.214 0.994 0.390 1.0
Cr Cr13 1 0.286 0.994 0.890 1.0
Cr Cr14 1 0.337 0.601 0.080 1.0
Cr Cr15 1 0.714 0.006 0.110 1.0
O O16 1 0.914 0.855 0.695 1.0
O O17 1 0.152 0.895 0.842 1.0
O O18 1 0.675 0.896 0.559 1.0
O O19 1 0.580 0.189 0.022 1.0
O O20 1 0.348 0.895 0.342 1.0
O O21 1 0.498 0.466 0.142 1.0
O O22 1 0.825 0.896 0.059 1.0
O O23 1 0.723 0.327 0.351 1.0
O O24 1 0.420 0.811 0.978 1.0
O O25 1 0.777 0.327 0.851 1.0
O O26 1 0.208 0.481 0.042 1.0
O O27 1 0.652 0.105 0.658 1.0
O O28 1 0.502 0.534 0.858 1.0
O O29 1 0.002 0.466 0.642 1.0
O O30 1 0.586 0.855 0.195 1.0
O O31 1 0.708 0.519 0.458 1.0
O O32 1 0.223 0.673 0.149 1.0
O O33 1 0.175 0.104 0.941 1.0
O O34 1 0.292 0.481 0.542 1.0
O O35 1 0.920 0.189 0.522 1.0
O O36 1 0.998 0.534 0.358 1.0
O O37 1 0.414 0.145 0.805 1.0
O O38 1 0.086 0.145 0.305 1.0
O O39 1 0.792 0.519 0.958 1.0
O O40 1 0.325 0.104 0.441 1.0
O O41 1 0.080 0.811 0.478 1.0
O O42 1 0.277 0.673 0.649 1.0
O O43 1 0.848 0.105 0.158 1.0
[/CIF]
|
HfN | Fm-3m | cubic | 3 | null | null | null | null | HfN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent Hf(1) atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedra are not tilted. | HfN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedra are not tilted. All Hf(1)-N(1) bond lengths are 2.26 Å. N(1) is bonded to six equivalent Hf(1) atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedra are not tilted. | [CIF]
data_HfN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.190
_cell_length_b 3.190
_cell_length_c 3.190
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfN
_chemical_formula_sum 'Hf1 N1'
_cell_volume 22.960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.000 0.000 0.000 1.0
N N1 1 0.500 0.500 0.500 1.0
[/CIF]
|
RbK2MnF6 | Fm-3m | cubic | 3 | null | null | null | null | RbK2MnF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. K(1) is bonded to twelve equivalent F(1) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Rb(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. Mn(1) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Rb(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to one Rb(1), four equivalent K(1), and one Mn(1) atom. | RbK2MnF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Rb(1)-F(1) bond lengths are 2.62 Å. K(1) is bonded to twelve equivalent F(1) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Rb(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. All K(1)-F(1) bond lengths are 3.25 Å. Mn(1) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Rb(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-F(1) bond lengths are 1.95 Å. F(1) is bonded in a distorted linear geometry to one Rb(1), four equivalent K(1), and one Mn(1) atom. | [CIF]
data_K2RbMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.471
_cell_length_b 6.471
_cell_length_c 6.471
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbMnF6
_chemical_formula_sum 'K2 Rb1 Mn1 F6'
_cell_volume 191.599
_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 0.250 0.250 1.0
K K1 1 0.750 0.750 0.750 1.0
Rb Rb2 1 0.500 0.500 0.500 1.0
Mn Mn3 1 0.000 0.000 0.000 1.0
F F4 1 0.214 0.786 0.214 1.0
F F5 1 0.786 0.786 0.214 1.0
F F6 1 0.786 0.214 0.786 1.0
F F7 1 0.786 0.214 0.214 1.0
F F8 1 0.214 0.786 0.786 1.0
F F9 1 0.214 0.214 0.786 1.0
[/CIF]
|
Fe3O4 | Pm | monoclinic | 3 | null | null | null | null | Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Pm space group. There are twenty inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(17), one O(20), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(16)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(19)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(15), one O(2), one O(21), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(13)O4 tetrahedra, corners with two equivalent Fe(17)O4 tetrahedra, corners with two equivalent Fe(20)O4 tetrahedra, an edgeedge with one Fe(18)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(18), one O(19), one O(23), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Fe(11)O4 tetrahedra, a cornercorner with one Fe(17)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(19)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(18), and two equivalent O(4) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(8), two equivalent O(1), and two equivalent O(11) atoms to form FeO6 octahedra that share a cornercorner with one Fe(20)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(17)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(14), one O(2), two equivalent O(15), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(17)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra, corners with two equivalent Fe(20)O4 tetrahedra, edges with two equivalent Fe(18)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(14), one O(16), one O(22), one O(24), one O(7), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Fe(16)O4 tetrahedra, a cornercorner with one Fe(20)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(18)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(20), one O(9), two equivalent O(16), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Fe(11)O4 tetrahedra, a cornercorner with one Fe(13)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, corners with two equivalent Fe(16)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the ninth Fe site, Fe(9) is bonded to one O(13), one O(18), two equivalent O(1), and two equivalent O(11) atoms to form FeO6 octahedra that share a cornercorner with one Fe(20)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(17)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the tenth Fe site, Fe(10) is bonded to one O(24), one O(3), two equivalent O(16), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Fe(11)O4 tetrahedra, a cornercorner with one Fe(13)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, corners with two equivalent Fe(16)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the eleventh Fe site, Fe(11) is bonded to one O(20), one O(3), and two equivalent O(23) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the twelfth Fe site, Fe(12) is bonded to one O(19), one O(6), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the thirteenth Fe site, Fe(13) is bonded to one O(24), one O(9), and two equivalent O(15) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the fourteenth Fe site, Fe(14) is bonded to one O(12), one O(6), two equivalent O(23), and two equivalent O(4) atoms to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(16)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(19)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the fifteenth Fe site, Fe(15) is bonded to one O(14), one O(22), and two equivalent O(5) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the sixteenth Fe site, Fe(16) is bonded to one O(12), one O(17), and two equivalent O(16) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the seventeenth Fe site, Fe(17) is bonded to one O(2), one O(21), and two equivalent O(11) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the eighteenth Fe site, Fe(18) is bonded to one O(21), one O(22), two equivalent O(15), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(17)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra, corners with two equivalent Fe(20)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the nineteenth Fe site, Fe(19) is bonded to one O(17), one O(19), two equivalent O(23), and two equivalent O(4) atoms to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(16)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(14)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the twentieth Fe site, Fe(20) is bonded to one O(13), one O(8), and two equivalent O(7) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-66°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(2), one Fe(5), and one Fe(9) atom. In the second O site, O(2) is bonded to one Fe(17), one Fe(6), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(10), one Fe(11), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(14), one Fe(19), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(10), one Fe(15), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(14), and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Fe(18), one Fe(20), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded to one Fe(20), one Fe(5), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the ninth O site, O(9) is bonded to one Fe(13), one Fe(8), and two equivalent Fe(7) atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), and two equivalent Fe(3) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Fe(17), one Fe(3), one Fe(5), and one Fe(9) atom. In the twelfth O site, O(12) is bonded to one Fe(14), one Fe(16), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Fe(20), one Fe(9), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Fe(15), one Fe(6), and two equivalent Fe(7) atoms. In the fifteenth O site, O(15) is bonded to one Fe(13), one Fe(18), one Fe(2), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(16), one Fe(7), and one Fe(8) atom. In the seventeenth O site, O(17) is bonded to one Fe(16), one Fe(19), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(9), and two equivalent Fe(3) atoms. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(19), and two equivalent Fe(3) atoms. In the twentieth O site, O(20) is bonded to one Fe(11), one Fe(8), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-first O site, O(21) is bonded to one Fe(17), one Fe(18), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Fe(15), one Fe(18), and two equivalent Fe(7) atoms. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Fe(11), one Fe(14), one Fe(19), and one Fe(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Fe(10), one Fe(13), and two equivalent Fe(7) atoms. | Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Pm space group. There are twenty inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(17), one O(20), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(16)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(19)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Fe(1)-O(12) bond length is 2.04 Å. The Fe(1)-O(17) bond length is 2.04 Å. The Fe(1)-O(20) bond length is 2.04 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(15), one O(2), one O(21), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(13)O4 tetrahedra, corners with two equivalent Fe(17)O4 tetrahedra, corners with two equivalent Fe(20)O4 tetrahedra, an edgeedge with one Fe(18)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The Fe(2)-O(1) bond length is 2.04 Å. The Fe(2)-O(13) bond length is 2.05 Å. The Fe(2)-O(15) bond length is 2.04 Å. The Fe(2)-O(2) bond length is 2.09 Å. The Fe(2)-O(21) bond length is 2.09 Å. The Fe(2)-O(8) bond length is 2.01 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(18), one O(19), one O(23), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Fe(11)O4 tetrahedra, a cornercorner with one Fe(17)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Fe(14)O6 octahedra, an edgeedge with one Fe(19)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(3)-O(10) bond length is 2.14 Å. The Fe(3)-O(11) bond length is 2.14 Å. The Fe(3)-O(18) bond length is 2.17 Å. The Fe(3)-O(19) bond length is 2.15 Å. The Fe(3)-O(23) bond length is 2.16 Å. The Fe(3)-O(6) bond length is 2.14 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(18), and two equivalent O(4) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. The Fe(4)-O(10) bond length is 1.88 Å. The Fe(4)-O(18) bond length is 1.91 Å. Both Fe(4)-O(4) bond lengths are 1.98 Å. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(8), two equivalent O(1), and two equivalent O(11) atoms to form FeO6 octahedra that share a cornercorner with one Fe(20)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(17)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. The Fe(5)-O(10) bond length is 2.05 Å. The Fe(5)-O(8) bond length is 2.11 Å. Both Fe(5)-O(1) bond lengths are 2.15 Å. Both Fe(5)-O(11) bond lengths are 2.21 Å. In the sixth Fe site, Fe(6) is bonded to one O(14), one O(2), two equivalent O(15), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(17)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra, corners with two equivalent Fe(20)O4 tetrahedra, edges with two equivalent Fe(18)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The Fe(6)-O(14) bond length is 2.03 Å. The Fe(6)-O(2) bond length is 2.07 Å. Both Fe(6)-O(15) bond lengths are 2.06 Å. Both Fe(6)-O(7) bond lengths are 2.06 Å. In the seventh Fe site, Fe(7) is bonded to one O(14), one O(16), one O(22), one O(24), one O(7), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Fe(16)O4 tetrahedra, a cornercorner with one Fe(20)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, an edgeedge with one Fe(10)O6 octahedra, an edgeedge with one Fe(18)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The Fe(7)-O(14) bond length is 2.16 Å. The Fe(7)-O(16) bond length is 2.09 Å. The Fe(7)-O(22) bond length is 2.12 Å. The Fe(7)-O(24) bond length is 2.05 Å. The Fe(7)-O(7) bond length is 2.07 Å. The Fe(7)-O(9) bond length is 2.02 Å. In the eighth Fe site, Fe(8) is bonded to one O(20), one O(9), two equivalent O(16), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Fe(11)O4 tetrahedra, a cornercorner with one Fe(13)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, corners with two equivalent Fe(16)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(10)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The Fe(8)-O(20) bond length is 2.05 Å. The Fe(8)-O(9) bond length is 2.01 Å. Both Fe(8)-O(16) bond lengths are 2.02 Å. Both Fe(8)-O(5) bond lengths are 2.12 Å. In the ninth Fe site, Fe(9) is bonded to one O(13), one O(18), two equivalent O(1), and two equivalent O(11) atoms to form FeO6 octahedra that share a cornercorner with one Fe(20)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Fe(12)O4 tetrahedra, corners with two equivalent Fe(17)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The Fe(9)-O(13) bond length is 2.05 Å. The Fe(9)-O(18) bond length is 2.03 Å. Both Fe(9)-O(1) bond lengths are 2.09 Å. Both Fe(9)-O(11) bond lengths are 2.05 Å. In the tenth Fe site, Fe(10) is bonded to one O(24), one O(3), two equivalent O(16), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Fe(11)O4 tetrahedra, a cornercorner with one Fe(13)O4 tetrahedra, corners with two equivalent Fe(15)O4 tetrahedra, corners with two equivalent Fe(16)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The Fe(10)-O(24) bond length is 2.03 Å. The Fe(10)-O(3) bond length is 2.06 Å. Both Fe(10)-O(16) bond lengths are 2.02 Å. Both Fe(10)-O(5) bond lengths are 2.12 Å. In the eleventh Fe site, Fe(11) is bonded to one O(20), one O(3), and two equivalent O(23) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Fe(11)-O(20) bond length is 2.08 Å. The Fe(11)-O(3) bond length is 2.09 Å. Both Fe(11)-O(23) bond lengths are 1.99 Å. In the twelfth Fe site, Fe(12) is bonded to one O(19), one O(6), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. The Fe(12)-O(19) bond length is 1.92 Å. The Fe(12)-O(6) bond length is 1.91 Å. Both Fe(12)-O(1) bond lengths are 1.95 Å. In the thirteenth Fe site, Fe(13) is bonded to one O(24), one O(9), and two equivalent O(15) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Fe(13)-O(24) bond length is 2.01 Å. The Fe(13)-O(9) bond length is 2.00 Å. Both Fe(13)-O(15) bond lengths are 2.07 Å. In the fourteenth Fe site, Fe(14) is bonded to one O(12), one O(6), two equivalent O(23), and two equivalent O(4) atoms to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(16)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(19)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(14)-O(12) bond length is 2.07 Å. The Fe(14)-O(6) bond length is 2.01 Å. Both Fe(14)-O(23) bond lengths are 2.01 Å. Both Fe(14)-O(4) bond lengths are 2.11 Å. In the fifteenth Fe site, Fe(15) is bonded to one O(14), one O(22), and two equivalent O(5) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Fe(15)-O(14) bond length is 1.92 Å. The Fe(15)-O(22) bond length is 1.93 Å. Both Fe(15)-O(5) bond lengths are 1.97 Å. In the sixteenth Fe site, Fe(16) is bonded to one O(12), one O(17), and two equivalent O(16) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Fe(16)-O(12) bond length is 2.03 Å. The Fe(16)-O(17) bond length is 2.04 Å. Both Fe(16)-O(16) bond lengths are 2.05 Å. In the seventeenth Fe site, Fe(17) is bonded to one O(2), one O(21), and two equivalent O(11) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. The Fe(17)-O(2) bond length is 1.96 Å. The Fe(17)-O(21) bond length is 1.98 Å. Both Fe(17)-O(11) bond lengths are 1.88 Å. In the eighteenth Fe site, Fe(18) is bonded to one O(21), one O(22), two equivalent O(15), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a cornercorner with one Fe(17)O4 tetrahedra, corners with two equivalent Fe(13)O4 tetrahedra, corners with two equivalent Fe(20)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The Fe(18)-O(21) bond length is 2.03 Å. The Fe(18)-O(22) bond length is 2.02 Å. Both Fe(18)-O(15) bond lengths are 1.98 Å. Both Fe(18)-O(7) bond lengths are 1.96 Å. In the nineteenth Fe site, Fe(19) is bonded to one O(17), one O(19), two equivalent O(23), and two equivalent O(4) atoms to form FeO6 octahedra that share a cornercorner with one Fe(12)O4 tetrahedra, a cornercorner with one Fe(16)O4 tetrahedra, corners with two equivalent Fe(11)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(14)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(19)-O(17) bond length is 2.08 Å. The Fe(19)-O(19) bond length is 2.02 Å. Both Fe(19)-O(23) bond lengths are 2.02 Å. Both Fe(19)-O(4) bond lengths are 2.12 Å. In the twentieth Fe site, Fe(20) is bonded to one O(13), one O(8), and two equivalent O(7) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-66°. The Fe(20)-O(13) bond length is 2.09 Å. The Fe(20)-O(8) bond length is 2.04 Å. Both Fe(20)-O(7) bond lengths are 2.02 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(2), one Fe(5), and one Fe(9) atom. In the second O site, O(2) is bonded to one Fe(17), one Fe(6), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(10), one Fe(11), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(14), one Fe(19), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(10), one Fe(15), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(14), and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Fe(18), one Fe(20), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded to one Fe(20), one Fe(5), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the ninth O site, O(9) is bonded to one Fe(13), one Fe(8), and two equivalent Fe(7) atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), and two equivalent Fe(3) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Fe(17), one Fe(3), one Fe(5), and one Fe(9) atom. In the twelfth O site, O(12) is bonded to one Fe(14), one Fe(16), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Fe(20), one Fe(9), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Fe(15), one Fe(6), and two equivalent Fe(7) atoms. In the fifteenth O site, O(15) is bonded to one Fe(13), one Fe(18), one Fe(2), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Fe(10), one Fe(16), one Fe(7), and one Fe(8) atom. In the seventeenth O site, O(17) is bonded to one Fe(16), one Fe(19), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(9), and two equivalent Fe(3) atoms. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Fe(12), one Fe(19), and two equivalent Fe(3) atoms. In the twentieth O site, O(20) is bonded to one Fe(11), one Fe(8), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-first O site, O(21) is bonded to one Fe(17), one Fe(18), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Fe(15), one Fe(18), and two equivalent Fe(7) atoms. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Fe(11), one Fe(14), one Fe(19), and one Fe(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Fe(10), one Fe(13), and two equivalent Fe(7) atoms. | [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.042
_cell_length_b 6.042
_cell_length_c 6.053
_cell_angle_alpha 90.843
_cell_angle_beta 119.510
_cell_angle_gamma 119.453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe6 O8'
_cell_volume 157.521
_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 0.251 0.741 0.492 1.0
Fe Fe1 1 0.750 0.241 0.492 1.0
Fe Fe2 1 0.998 0.113 0.112 1.0
Fe Fe3 1 0.750 0.742 0.492 1.0
Fe Fe4 1 0.251 0.741 0.992 1.0
Fe Fe5 1 0.503 0.364 0.867 1.0
O O6 1 0.777 0.509 0.741 1.0
O O7 1 0.731 0.983 0.715 1.0
O O8 1 0.235 0.502 0.737 1.0
O O9 1 0.725 0.977 0.241 1.0
O O10 1 0.233 0.964 0.741 1.0
O O11 1 0.767 0.501 0.268 1.0
O O12 1 0.264 0.516 0.241 1.0
O O13 1 0.267 0.981 0.248 1.0
[/CIF]
|
Y2HfO5 | Cmcm | orthorhombic | 3 | null | null | null | null | Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one Hf(1) atom. In the second O site, O(2) is bonded to three equivalent Y(1) and one Hf(1) atom to form OY3Hf tetrahedra that share a cornercorner with one O(3)Y2Hf2 tetrahedra, corners with three equivalent O(2)Y3Hf tetrahedra, edges with two equivalent O(3)Y2Hf2 tetrahedra, and edges with two equivalent O(2)Y3Hf tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Hf(1) atoms to form distorted OY2Hf2 tetrahedra that share corners with two equivalent O(3)Y2Hf2 tetrahedra, corners with two equivalent O(2)Y3Hf tetrahedra, and edges with four equivalent O(2)Y3Hf tetrahedra. | Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.44 Å. There is one shorter (2.18 Å) and one longer (2.25 Å) Y(1)-O(1) bond length. There are two shorter (2.20 Å) and one longer (2.38 Å) Y(1)-O(2) bond length. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 35°. Both Hf(1)-O(1) bond lengths are 2.01 Å. Both Hf(1)-O(2) bond lengths are 2.16 Å. Both Hf(1)-O(3) bond lengths are 2.14 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one Hf(1) atom. In the second O site, O(2) is bonded to three equivalent Y(1) and one Hf(1) atom to form OY3Hf tetrahedra that share a cornercorner with one O(3)Y2Hf2 tetrahedra, corners with three equivalent O(2)Y3Hf tetrahedra, edges with two equivalent O(3)Y2Hf2 tetrahedra, and edges with two equivalent O(2)Y3Hf tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Hf(1) atoms to form distorted OY2Hf2 tetrahedra that share corners with two equivalent O(3)Y2Hf2 tetrahedra, corners with two equivalent O(2)Y3Hf tetrahedra, and edges with four equivalent O(2)Y3Hf tetrahedra. | [CIF]
data_Y2HfO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.082
_cell_length_b 5.948
_cell_length_c 10.807
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 110.067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2HfO5
_chemical_formula_sum 'Y4 Hf2 O10'
_cell_volume 246.460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.139 0.279 0.566 1.0
Y Y1 1 0.139 0.279 0.934 1.0
Y Y2 1 0.861 0.721 0.066 1.0
Y Y3 1 0.861 0.721 0.434 1.0
Hf Hf4 1 0.177 0.353 0.250 1.0
Hf Hf5 1 0.823 0.647 0.750 1.0
O O6 1 0.049 0.097 0.119 1.0
O O7 1 0.291 0.581 0.412 1.0
O O8 1 0.049 0.097 0.381 1.0
O O9 1 0.291 0.581 0.088 1.0
O O10 1 0.266 0.533 0.750 1.0
O O11 1 0.951 0.903 0.619 1.0
O O12 1 0.734 0.467 0.250 1.0
O O13 1 0.709 0.419 0.588 1.0
O O14 1 0.951 0.903 0.881 1.0
O O15 1 0.709 0.419 0.912 1.0
[/CIF]
|
SrCaNdFeO6 | F-43m | cubic | 3 | null | null | null | null | SrCaNdFeO6 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 Nd(1)O6 octahedra, and faces with four equivalent Fe(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 Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nd(1) is bonded to six equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Fe(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. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Nd(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 Nd(1), and one Fe(1) atom. | SrCaNdFeO6 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 Nd(1)O6 octahedra, and faces with four equivalent Fe(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 Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.93 Å. Nd(1) is bonded to six equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Fe(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 Nd(1)-O(1) bond lengths are 2.26 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Nd(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 Fe(1)-O(1) bond lengths are 1.87 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Nd(1), and one Fe(1) atom. | [CIF]
data_SrCaNdFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.841
_cell_length_b 5.841
_cell_length_c 5.841
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaNdFeO6
_chemical_formula_sum 'Sr1 Ca1 Nd1 Fe1 O6'
_cell_volume 140.889
_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
Nd Nd2 1 0.500 0.500 0.500 1.0
Fe Fe3 1 0.000 0.000 0.000 1.0
O O4 1 0.773 0.227 0.227 1.0
O O5 1 0.227 0.773 0.773 1.0
O O6 1 0.773 0.227 0.773 1.0
O O7 1 0.227 0.773 0.227 1.0
O O8 1 0.773 0.773 0.227 1.0
O O9 1 0.227 0.227 0.773 1.0
[/CIF]
|
Y2ReO5 | P4/n | tetragonal | 3 | null | null | null | null | Y2ReO5 crystallizes in the tetragonal P4/n space group. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. In the second Re site, Re(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Re(1) atom to form distorted OY3Re tetrahedra that share a cornercorner with one O(3)Y4 tetrahedra, corners with three equivalent O(1)Y3Re tetrahedra, corners with three equivalent O(4)Y4 tetrahedra, an edgeedge with one O(3)Y4 tetrahedra, and edges with three equivalent O(1)Y3Re tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Y(1) and one Re(2) atom. In the third O site, O(3) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with four equivalent O(1)Y3Re tetrahedra, edges with two equivalent O(4)Y4 tetrahedra, and edges with four equivalent O(1)Y3Re tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with twelve equivalent O(1)Y3Re tetrahedra and edges with two equivalent O(3)Y4 tetrahedra. | Y2ReO5 crystallizes in the tetragonal P4/n space group. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.24 Å. The Y(1)-O(4) bond length is 2.24 Å. There are a spread of Y(1)-O(1) bond distances ranging from 2.39-2.49 Å. There are a spread of Y(1)-O(2) bond distances ranging from 2.35-2.62 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Re(1)-O(1) bond lengths are 1.93 Å. In the second Re site, Re(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Re(2)-O(2) bond lengths are 1.92 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Re(1) atom to form distorted OY3Re tetrahedra that share a cornercorner with one O(3)Y4 tetrahedra, corners with three equivalent O(1)Y3Re tetrahedra, corners with three equivalent O(4)Y4 tetrahedra, an edgeedge with one O(3)Y4 tetrahedra, and edges with three equivalent O(1)Y3Re tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Y(1) and one Re(2) atom. In the third O site, O(3) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with four equivalent O(1)Y3Re tetrahedra, edges with two equivalent O(4)Y4 tetrahedra, and edges with four equivalent O(1)Y3Re tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with twelve equivalent O(1)Y3Re tetrahedra and edges with two equivalent O(3)Y4 tetrahedra. | [CIF]
data_Y2ReO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.498
_cell_length_b 8.498
_cell_length_c 5.629
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ReO5
_chemical_formula_sum 'Y8 Re4 O20'
_cell_volume 406.572
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.360 0.351 0.250 1.0
Y Y1 1 0.649 0.360 0.750 1.0
Y Y2 1 0.351 0.640 0.750 1.0
Y Y3 1 0.640 0.649 0.250 1.0
Y Y4 1 0.860 0.851 0.750 1.0
Y Y5 1 0.149 0.860 0.250 1.0
Y Y6 1 0.851 0.140 0.250 1.0
Y Y7 1 0.140 0.149 0.750 1.0
Re Re8 1 0.000 0.500 0.544 1.0
Re Re9 1 0.000 0.500 0.147 1.0
Re Re10 1 0.500 0.000 0.456 1.0
Re Re11 1 0.500 0.000 0.853 1.0
O O12 1 0.906 0.297 0.604 1.0
O O13 1 0.096 0.298 0.097 1.0
O O14 1 0.203 0.406 0.604 1.0
O O15 1 0.798 0.404 0.097 1.0
O O16 1 0.500 0.500 0.500 1.0
O O17 1 0.500 0.500 0.000 1.0
O O18 1 0.202 0.596 0.097 1.0
O O19 1 0.797 0.594 0.604 1.0
O O20 1 0.904 0.702 0.097 1.0
O O21 1 0.094 0.703 0.604 1.0
O O22 1 0.406 0.797 0.396 1.0
O O23 1 0.596 0.798 0.903 1.0
O O24 1 0.703 0.906 0.396 1.0
O O25 1 0.298 0.904 0.903 1.0
O O26 1 0.000 0.000 0.500 1.0
O O27 1 0.000 0.000 0.000 1.0
O O28 1 0.702 0.096 0.903 1.0
O O29 1 0.297 0.094 0.396 1.0
O O30 1 0.404 0.202 0.903 1.0
O O31 1 0.594 0.203 0.396 1.0
[/CIF]
|
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