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LiB3Bi4O11

C2/c

monoclinic

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

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

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

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

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

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

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

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

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

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

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]

RbInP2O7

P2_1/c

monoclinic

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

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

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

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

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

(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

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

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

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

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

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

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

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]

BaMgTiO3

R3m

trigonal

BaMgTiO3 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. Ti(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Ba(1), one Mg(1), and one Ti(1) atom.

BaMgTiO3 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are three shorter (2.93 Å) and six longer (3.29 Å) Ba(1)-O(1) bond lengths. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. All Mg(1)-O(1) bond lengths are 1.95 Å. Ti(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All Ti(1)-O(1) bond lengths are 1.83 Å. O(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Ba(1), one Mg(1), and one Ti(1) atom.

[CIF] data_BaMgTiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.986 _cell_length_b 4.986 _cell_length_c 4.986 _cell_angle_alpha 76.454 _cell_angle_beta 76.454 _cell_angle_gamma 76.454 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgTiO3 _chemical_formula_sum 'Ba1 Mg1 Ti1 O3' _cell_volume 115.058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.971 0.971 0.971 1.0 Mg Mg1 1 0.661 0.661 0.661 1.0 Ti Ti2 1 0.403 0.403 0.403 1.0 O O3 1 0.071 0.583 0.583 1.0 O O4 1 0.583 0.071 0.583 1.0 O O5 1 0.583 0.583 0.071 1.0 [/CIF]

MnZnO2

C2/m

monoclinic

MnZnO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Zn(1)O5 square pyramids, edges with four equivalent Mn(2)O6 octahedra, and a faceface with one Zn(1)O5 square pyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form distorted OMn3Zn trigonal pyramids that share corners with four equivalent O(3)Mn2Zn3 square pyramids, corners with four equivalent O(2)Mn3Zn2 trigonal bipyramids, corners with two equivalent O(1)Mn3Zn trigonal pyramids, and an edgeedge with one O(3)Mn2Zn3 square pyramid. In the second O site, O(2) is bonded to one Mn(1), two equivalent Mn(2), and two equivalent Zn(2) atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent O(1)Mn3Zn trigonal pyramids, edges with two equivalent O(3)Mn2Zn3 square pyramids, and edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OMn2Zn3 square pyramids that share corners with four equivalent O(1)Mn3Zn trigonal pyramids, edges with two equivalent O(3)Mn2Zn3 square pyramids, edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids, and an edgeedge with one O(1)Mn3Zn trigonal pyramid. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Mn(2), one Zn(2), and two equivalent Zn(1) atoms.

MnZnO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Mn(1)-O(2) bond length is 2.22 Å. Both Mn(1)-O(1) bond lengths are 2.00 Å. Both Mn(1)-O(3) bond lengths are 2.11 Å. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Zn(1)O5 square pyramids, edges with four equivalent Mn(2)O6 octahedra, and a faceface with one Zn(1)O5 square pyramid. The Mn(2)-O(1) bond length is 2.09 Å. Both Mn(2)-O(2) bond lengths are 2.25 Å. There is one shorter (2.21 Å) and two longer (2.31 Å) Mn(2)-O(4) bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Zn(1)-O(1) bond length is 2.18 Å. Both Zn(1)-O(3) bond lengths are 2.13 Å. Both Zn(1)-O(4) bond lengths are 2.08 Å. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. The Zn(2)-O(3) bond length is 2.20 Å. The Zn(2)-O(4) bond length is 2.52 Å. Both Zn(2)-O(2) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form distorted OMn3Zn trigonal pyramids that share corners with four equivalent O(3)Mn2Zn3 square pyramids, corners with four equivalent O(2)Mn3Zn2 trigonal bipyramids, corners with two equivalent O(1)Mn3Zn trigonal pyramids, and an edgeedge with one O(3)Mn2Zn3 square pyramid. In the second O site, O(2) is bonded to one Mn(1), two equivalent Mn(2), and two equivalent Zn(2) atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent O(1)Mn3Zn trigonal pyramids, edges with two equivalent O(3)Mn2Zn3 square pyramids, and edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OMn2Zn3 square pyramids that share corners with four equivalent O(1)Mn3Zn trigonal pyramids, edges with two equivalent O(3)Mn2Zn3 square pyramids, edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids, and an edgeedge with one O(1)Mn3Zn trigonal pyramid. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Mn(2), one Zn(2), and two equivalent Zn(1) atoms.

[CIF] data_MnZnO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.080 _cell_length_b 8.080 _cell_length_c 9.834 _cell_angle_alpha 54.548 _cell_angle_beta 54.548 _cell_angle_gamma 21.343 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZnO2 _chemical_formula_sum 'Mn4 Zn4 O8' _cell_volume 188.640 _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 Mn Mn0 1 0.370 0.370 0.953 1.0 Mn Mn1 1 0.843 0.843 0.324 1.0 Mn Mn2 1 0.157 0.157 0.676 1.0 Mn Mn3 1 0.630 0.630 0.047 1.0 Zn Zn4 1 0.685 0.685 0.291 1.0 Zn Zn5 1 0.315 0.315 0.709 1.0 Zn Zn6 1 0.987 0.987 0.387 1.0 Zn Zn7 1 0.013 0.013 0.613 1.0 O O8 1 0.146 0.146 0.898 1.0 O O9 1 0.536 0.536 0.729 1.0 O O10 1 0.464 0.464 0.271 1.0 O O11 1 0.854 0.854 0.102 1.0 O O12 1 0.847 0.847 0.827 1.0 O O13 1 0.209 0.209 0.413 1.0 O O14 1 0.153 0.153 0.173 1.0 O O15 1 0.791 0.791 0.587 1.0 [/CIF]

TbCl3

P4_2/mnm

tetragonal

TbCl3 crystallizes in the tetragonal P4_2/mnm space group. Tb(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of corner and edge-sharing TbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Tb(1) atoms. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Tb(1) atoms.

TbCl3 crystallizes in the tetragonal P4_2/mnm space group. Tb(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of corner and edge-sharing TbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Tb(1)-Cl(2) bond lengths are 2.66 Å. There are two shorter (2.65 Å) and two longer (2.66 Å) Tb(1)-Cl(1) bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Tb(1) atoms. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Tb(1) atoms.

[CIF] data_TbCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.415 _cell_length_b 6.415 _cell_length_c 11.693 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCl3 _chemical_formula_sum 'Tb4 Cl12' _cell_volume 481.176 _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 Tb Tb0 1 0.000 0.000 0.672 1.0 Tb Tb1 1 0.000 0.000 0.328 1.0 Tb Tb2 1 0.500 0.500 0.828 1.0 Tb Tb3 1 0.500 0.500 0.172 1.0 Cl Cl4 1 0.793 0.207 0.831 1.0 Cl Cl5 1 0.192 0.808 0.500 1.0 Cl Cl6 1 0.707 0.707 0.331 1.0 Cl Cl7 1 0.808 0.192 0.500 1.0 Cl Cl8 1 0.207 0.793 0.169 1.0 Cl Cl9 1 0.293 0.293 0.669 1.0 Cl Cl10 1 0.207 0.793 0.831 1.0 Cl Cl11 1 0.793 0.207 0.169 1.0 Cl Cl12 1 0.308 0.308 0.000 1.0 Cl Cl13 1 0.293 0.293 0.331 1.0 Cl Cl14 1 0.692 0.692 0.000 1.0 Cl Cl15 1 0.707 0.707 0.669 1.0 [/CIF]

VCrP2(HO5)2

P-1

triclinic

VCrP2(HO5)2 crystallizes in the triclinic P-1 space group. V(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 VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Cr(1) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one H(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(2) atom.

VCrP2(HO5)2 crystallizes in the triclinic P-1 space group. V(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 VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. The V(1)-O(1) bond length is 1.92 Å. The V(1)-O(2) bond length is 1.93 Å. The V(1)-O(3) bond length is 1.91 Å. The V(1)-O(4) bond length is 1.91 Å. The V(1)-O(5) bond length is 1.87 Å. The V(1)-O(6) bond length is 1.87 Å. Cr(1) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. The Cr(1)-O(1) bond length is 2.06 Å. The Cr(1)-O(10) bond length is 1.98 Å. The Cr(1)-O(2) bond length is 2.05 Å. The Cr(1)-O(7) bond length is 1.98 Å. The Cr(1)-O(8) bond length is 1.98 Å. The Cr(1)-O(9) bond length is 1.98 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. The P(1)-O(3) bond length is 1.60 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.51 Å. The P(1)-O(9) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.60 Å. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.51 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one H(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(2) atom.

[CIF] data_VCrP2(HO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.166 _cell_length_b 5.299 _cell_length_c 7.387 _cell_angle_alpha 109.490 _cell_angle_beta 104.439 _cell_angle_gamma 99.723 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrP2(HO5)2 _chemical_formula_sum 'V1 Cr1 P2 H2 O10' _cell_volume 177.411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 1.000 0.000 0.000 1.0 H H1 1 0.984 0.659 0.664 1.0 H H2 1 0.016 0.341 0.336 1.0 O O3 1 0.965 0.135 0.286 1.0 O O4 1 0.034 0.865 0.714 1.0 O O5 1 0.847 0.283 0.636 1.0 O O6 1 0.153 0.717 0.364 1.0 O O7 1 0.646 0.751 0.362 1.0 O O8 1 0.354 0.250 0.638 1.0 O O9 1 0.750 0.627 0.923 1.0 O O10 1 0.250 0.374 0.077 1.0 O O11 1 0.677 0.120 0.885 1.0 O O12 1 0.323 0.881 0.115 1.0 P P13 1 0.661 0.322 0.781 1.0 P P14 1 0.339 0.678 0.219 1.0 V V15 1 0.000 1.000 0.500 1.0 [/CIF]

SnAs

Fm-3m

cubic

SnAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Sn(1) is bonded to six equivalent As(1) atoms to form a mixture of edge and corner-sharing SnAs6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Sn(1) atoms to form a mixture of edge and corner-sharing AsSn6 octahedra. The corner-sharing octahedra are not tilted.

SnAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Sn(1) is bonded to six equivalent As(1) atoms to form a mixture of edge and corner-sharing SnAs6 octahedra. The corner-sharing octahedra are not tilted. All Sn(1)-As(1) bond lengths are 2.88 Å. As(1) is bonded to six equivalent Sn(1) atoms to form a mixture of edge and corner-sharing AsSn6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_SnAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.069 _cell_length_b 4.069 _cell_length_c 4.069 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnAs _chemical_formula_sum 'Sn1 As1' _cell_volume 47.620 _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 Sn Sn0 1 0.500 0.500 0.500 1.0 As As1 1 0.000 0.000 0.000 1.0 [/CIF]

BaRuFeAs2

I-4m2

tetragonal

BaRuFeAs2 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ru(1) and eight equivalent As(1) atoms. Ru(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent Fe(1), and four equivalent As(1) atoms. Fe(1) is bonded to four equivalent Ru(1) and four equivalent As(1) atoms to form a mixture of distorted face and corner-sharing FeAs4Ru4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1), two equivalent Ru(1), and two equivalent Fe(1) atoms.

BaRuFeAs2 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ru(1) and eight equivalent As(1) atoms. All Ba(1)-Ru(1) bond lengths are 3.77 Å. All Ba(1)-As(1) bond lengths are 3.47 Å. Ru(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent Fe(1), and four equivalent As(1) atoms. All Ru(1)-Fe(1) bond lengths are 2.90 Å. All Ru(1)-As(1) bond lengths are 2.40 Å. Fe(1) is bonded to four equivalent Ru(1) and four equivalent As(1) atoms to form a mixture of distorted face and corner-sharing FeAs4Ru4 tetrahedra. All Fe(1)-As(1) bond lengths are 2.40 Å. As(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1), two equivalent Ru(1), and two equivalent Fe(1) atoms.

[CIF] data_BaFeAs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.955 _cell_length_b 6.955 _cell_length_c 6.955 _cell_angle_alpha 145.759 _cell_angle_beta 145.759 _cell_angle_gamma 49.205 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeAs2Ru _chemical_formula_sum 'Ba1 Fe1 As2 Ru1' _cell_volume 106.033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.750 0.250 0.500 1.0 As As2 1 0.651 0.651 0.000 1.0 As As3 1 0.349 0.349 0.000 1.0 Ru Ru4 1 0.250 0.750 0.500 1.0 [/CIF]

Na7Mn11O24

P-1

triclinic

Na7Mn11O24 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form NaO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and corners with two equivalent Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-70°. In the third Na site, Na(3) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form NaO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and corners with two equivalent Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-69°. In the fourth Na site, Na(4) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form distorted NaO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-75°. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Na(3)O4 tetrahedra, corners with two equivalent Na(2)O4 tetrahedra, corners with three equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with three equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form distorted MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with four equivalent Na(3)O4 tetrahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Mn(1), and one Mn(7) atom to form distorted ONa2Mn2 trigonal pyramids that share a cornercorner with one O(12)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(2)Na2Mn2 trigonal pyramids, corners with two equivalent O(6)NaMn3 trigonal pyramids, an edgeedge with one O(2)Na2Mn2 trigonal pyramid, an edgeedge with one O(4)Na2Mn2 trigonal pyramid, and an edgeedge with one O(11)NaMn3 trigonal pyramid. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Mn(1), and one Mn(6) atom to form distorted ONa2Mn2 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(12)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(1)Na2Mn2 trigonal pyramids, corners with two equivalent O(6)NaMn3 trigonal pyramids, an edgeedge with one O(1)Na2Mn2 trigonal pyramid, an edgeedge with one O(4)Na2Mn2 trigonal pyramid, and an edgeedge with one O(11)NaMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Na(3), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(11)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(3)NaMn3 trigonal pyramids, corners with two equivalent O(5)NaMn3 trigonal pyramids, an edgeedge with one O(7)NaMn3 tetrahedra, an edgeedge with one O(5)NaMn3 trigonal pyramid, and an edgeedge with one O(8)NaMn3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Na(1), one Na(3), one Mn(6), and one Mn(7) atom to form distorted ONa2Mn2 trigonal pyramids that share corners with two equivalent O(10)NaMn3 tetrahedra, corners with two equivalent O(12)NaMn3 tetrahedra, corners with two equivalent O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, corners with two equivalent O(6)NaMn3 trigonal pyramids, an edgeedge with one O(1)Na2Mn2 trigonal pyramid, an edgeedge with one O(2)Na2Mn2 trigonal pyramid, and an edgeedge with one O(11)NaMn3 trigonal pyramid. In the fifth O site, O(5) is bonded to one Na(2), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(12)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(3)NaMn3 trigonal pyramids, corners with two equivalent O(5)NaMn3 trigonal pyramids, an edgeedge with one O(7)NaMn3 tetrahedra, an edgeedge with one O(3)NaMn3 trigonal pyramid, and an edgeedge with one O(8)NaMn3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Na(2), one Mn(5), one Mn(6), and one Mn(7) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, corners with two equivalent O(1)Na2Mn2 trigonal pyramids, corners with two equivalent O(2)Na2Mn2 trigonal pyramids, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, corners with two equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(10)NaMn3 tetrahedra, an edgeedge with one O(12)NaMn3 tetrahedra, and an edgeedge with one O(9)NaMn3 tetrahedra. In the seventh O site, O(7) is bonded to one Na(4), one Mn(1), one Mn(3), and one Mn(4) atom to form ONaMn3 tetrahedra that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(12)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(3)NaMn3 trigonal pyramid, an edgeedge with one O(5)NaMn3 trigonal pyramid, and an edgeedge with one O(8)NaMn3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Na(4), one Mn(1), one Mn(2), and one Mn(4) atom to form ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(12)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(7)NaMn3 tetrahedra, an edgeedge with one O(3)NaMn3 trigonal pyramid, and an edgeedge with one O(5)NaMn3 trigonal pyramid. In the ninth O site, O(9) is bonded to one Na(3), one Mn(4), one Mn(5), and one Mn(7) atom to form ONaMn3 tetrahedra that share a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(10)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(11)NaMn3 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, an edgeedge with one O(10)NaMn3 tetrahedra, an edgeedge with one O(12)NaMn3 tetrahedra, and an edgeedge with one O(6)NaMn3 trigonal pyramid. In the tenth O site, O(10) is bonded to one Na(3), one Mn(4), one Mn(5), and one Mn(6) atom to form ONaMn3 tetrahedra that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, corners with two equivalent O(9)NaMn3 tetrahedra, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(11)NaMn3 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, an edgeedge with one O(12)NaMn3 tetrahedra, an edgeedge with one O(9)NaMn3 tetrahedra, and an edgeedge with one O(6)NaMn3 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Na(4), one Mn(1), one Mn(6), and one Mn(7) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(7)NaMn3 tetrahedra, corners with three equivalent O(12)NaMn3 tetrahedra, a cornercorner with one O(3)NaMn3 trigonal pyramid, corners with two equivalent O(6)NaMn3 trigonal pyramids, corners with two equivalent O(8)NaMn3 trigonal pyramids, an edgeedge with one O(1)Na2Mn2 trigonal pyramid, an edgeedge with one O(2)Na2Mn2 trigonal pyramid, and an edgeedge with one O(4)Na2Mn2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Na(4), one Mn(4), one Mn(6), and one Mn(7) atom to form ONaMn3 tetrahedra that share corners with two equivalent O(7)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, corners with two equivalent O(8)NaMn3 trigonal pyramids, corners with three equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(10)NaMn3 tetrahedra, an edgeedge with one O(9)NaMn3 tetrahedra, and an edgeedge with one O(6)NaMn3 trigonal pyramid.

Na7Mn11O24 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Na(1)-O(1) bond lengths are 2.42 Å. Both Na(1)-O(2) bond lengths are 2.45 Å. Both Na(1)-O(4) bond lengths are 2.32 Å. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form NaO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and corners with two equivalent Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-70°. The Na(2)-O(1) bond length is 2.21 Å. The Na(2)-O(2) bond length is 2.20 Å. The Na(2)-O(5) bond length is 2.21 Å. The Na(2)-O(6) bond length is 2.23 Å. In the third Na site, Na(3) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form NaO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and corners with two equivalent Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-69°. The Na(3)-O(10) bond length is 2.22 Å. The Na(3)-O(3) bond length is 2.23 Å. The Na(3)-O(4) bond length is 2.21 Å. The Na(3)-O(9) bond length is 2.20 Å. In the fourth Na site, Na(4) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form distorted NaO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-75°. The Na(4)-O(11) bond length is 2.20 Å. The Na(4)-O(12) bond length is 2.13 Å. The Na(4)-O(7) bond length is 2.13 Å. The Na(4)-O(8) bond length is 2.14 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Na(3)O4 tetrahedra, corners with two equivalent Na(2)O4 tetrahedra, corners with three equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The Mn(1)-O(1) bond length is 1.89 Å. The Mn(1)-O(11) bond length is 2.03 Å. The Mn(1)-O(2) bond length is 1.90 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.98 Å. The Mn(1)-O(8) bond length is 2.02 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. Both Mn(2)-O(3) bond lengths are 1.94 Å. Both Mn(2)-O(5) bond lengths are 2.26 Å. Both Mn(2)-O(8) bond lengths are 2.04 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. Both Mn(3)-O(3) bond lengths are 2.22 Å. Both Mn(3)-O(5) bond lengths are 1.95 Å. Both Mn(3)-O(7) bond lengths are 2.05 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with three equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The Mn(4)-O(10) bond length is 1.98 Å. The Mn(4)-O(12) bond length is 1.95 Å. The Mn(4)-O(5) bond length is 1.94 Å. The Mn(4)-O(7) bond length is 1.94 Å. The Mn(4)-O(8) bond length is 1.93 Å. The Mn(4)-O(9) bond length is 1.98 Å. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form distorted MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with four equivalent Na(3)O4 tetrahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. Both Mn(5)-O(10) bond lengths are 1.99 Å. Both Mn(5)-O(6) bond lengths are 2.28 Å. Both Mn(5)-O(9) bond lengths are 2.00 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. The Mn(6)-O(10) bond length is 2.04 Å. The Mn(6)-O(11) bond length is 2.01 Å. The Mn(6)-O(12) bond length is 1.99 Å. The Mn(6)-O(2) bond length is 1.90 Å. The Mn(6)-O(4) bond length is 1.91 Å. The Mn(6)-O(6) bond length is 1.97 Å. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Na(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The Mn(7)-O(1) bond length is 1.90 Å. The Mn(7)-O(11) bond length is 1.99 Å. The Mn(7)-O(12) bond length is 2.01 Å. The Mn(7)-O(4) bond length is 1.91 Å. The Mn(7)-O(6) bond length is 1.97 Å. The Mn(7)-O(9) bond length is 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Mn(1), and one Mn(7) atom to form distorted ONa2Mn2 trigonal pyramids that share a cornercorner with one O(12)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(2)Na2Mn2 trigonal pyramids, corners with two equivalent O(6)NaMn3 trigonal pyramids, an edgeedge with one O(2)Na2Mn2 trigonal pyramid, an edgeedge with one O(4)Na2Mn2 trigonal pyramid, and an edgeedge with one O(11)NaMn3 trigonal pyramid. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Mn(1), and one Mn(6) atom to form distorted ONa2Mn2 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(12)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(1)Na2Mn2 trigonal pyramids, corners with two equivalent O(6)NaMn3 trigonal pyramids, an edgeedge with one O(1)Na2Mn2 trigonal pyramid, an edgeedge with one O(4)Na2Mn2 trigonal pyramid, and an edgeedge with one O(11)NaMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Na(3), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(11)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(3)NaMn3 trigonal pyramids, corners with two equivalent O(5)NaMn3 trigonal pyramids, an edgeedge with one O(7)NaMn3 tetrahedra, an edgeedge with one O(5)NaMn3 trigonal pyramid, and an edgeedge with one O(8)NaMn3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Na(1), one Na(3), one Mn(6), and one Mn(7) atom to form distorted ONa2Mn2 trigonal pyramids that share corners with two equivalent O(10)NaMn3 tetrahedra, corners with two equivalent O(12)NaMn3 tetrahedra, corners with two equivalent O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(4)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, corners with two equivalent O(6)NaMn3 trigonal pyramids, an edgeedge with one O(1)Na2Mn2 trigonal pyramid, an edgeedge with one O(2)Na2Mn2 trigonal pyramid, and an edgeedge with one O(11)NaMn3 trigonal pyramid. In the fifth O site, O(5) is bonded to one Na(2), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(12)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(3)NaMn3 trigonal pyramids, corners with two equivalent O(5)NaMn3 trigonal pyramids, an edgeedge with one O(7)NaMn3 tetrahedra, an edgeedge with one O(3)NaMn3 trigonal pyramid, and an edgeedge with one O(8)NaMn3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Na(2), one Mn(5), one Mn(6), and one Mn(7) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, corners with two equivalent O(1)Na2Mn2 trigonal pyramids, corners with two equivalent O(2)Na2Mn2 trigonal pyramids, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, corners with two equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(10)NaMn3 tetrahedra, an edgeedge with one O(12)NaMn3 tetrahedra, and an edgeedge with one O(9)NaMn3 tetrahedra. In the seventh O site, O(7) is bonded to one Na(4), one Mn(1), one Mn(3), and one Mn(4) atom to form ONaMn3 tetrahedra that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(12)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(3)NaMn3 trigonal pyramid, an edgeedge with one O(5)NaMn3 trigonal pyramid, and an edgeedge with one O(8)NaMn3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Na(4), one Mn(1), one Mn(2), and one Mn(4) atom to form ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(12)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(7)NaMn3 tetrahedra, an edgeedge with one O(3)NaMn3 trigonal pyramid, and an edgeedge with one O(5)NaMn3 trigonal pyramid. In the ninth O site, O(9) is bonded to one Na(3), one Mn(4), one Mn(5), and one Mn(7) atom to form ONaMn3 tetrahedra that share a cornercorner with one O(7)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(10)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(11)NaMn3 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, an edgeedge with one O(10)NaMn3 tetrahedra, an edgeedge with one O(12)NaMn3 tetrahedra, and an edgeedge with one O(6)NaMn3 trigonal pyramid. In the tenth O site, O(10) is bonded to one Na(3), one Mn(4), one Mn(5), and one Mn(6) atom to form ONaMn3 tetrahedra that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(7)NaMn3 tetrahedra, corners with two equivalent O(9)NaMn3 tetrahedra, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(11)NaMn3 trigonal pyramid, a cornercorner with one O(3)NaMn3 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, a cornercorner with one O(6)NaMn3 trigonal pyramid, a cornercorner with one O(8)NaMn3 trigonal pyramid, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, an edgeedge with one O(12)NaMn3 tetrahedra, an edgeedge with one O(9)NaMn3 tetrahedra, and an edgeedge with one O(6)NaMn3 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Na(4), one Mn(1), one Mn(6), and one Mn(7) atom to form distorted ONaMn3 trigonal pyramids that share a cornercorner with one O(10)NaMn3 tetrahedra, a cornercorner with one O(9)NaMn3 tetrahedra, corners with two equivalent O(7)NaMn3 tetrahedra, corners with three equivalent O(12)NaMn3 tetrahedra, a cornercorner with one O(3)NaMn3 trigonal pyramid, corners with two equivalent O(6)NaMn3 trigonal pyramids, corners with two equivalent O(8)NaMn3 trigonal pyramids, an edgeedge with one O(1)Na2Mn2 trigonal pyramid, an edgeedge with one O(2)Na2Mn2 trigonal pyramid, and an edgeedge with one O(4)Na2Mn2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Na(4), one Mn(4), one Mn(6), and one Mn(7) atom to form ONaMn3 tetrahedra that share corners with two equivalent O(7)NaMn3 tetrahedra, a cornercorner with one O(1)Na2Mn2 trigonal pyramid, a cornercorner with one O(2)Na2Mn2 trigonal pyramid, a cornercorner with one O(5)NaMn3 trigonal pyramid, corners with two equivalent O(4)Na2Mn2 trigonal pyramids, corners with two equivalent O(8)NaMn3 trigonal pyramids, corners with three equivalent O(11)NaMn3 trigonal pyramids, an edgeedge with one O(10)NaMn3 tetrahedra, an edgeedge with one O(9)NaMn3 tetrahedra, and an edgeedge with one O(6)NaMn3 trigonal pyramid.

[CIF] data_Na7Mn11O24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.062 _cell_length_b 8.758 _cell_length_c 10.520 _cell_angle_alpha 113.492 _cell_angle_beta 105.149 _cell_angle_gamma 90.019 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na7Mn11O24 _chemical_formula_sum 'Na7 Mn11 O24' _cell_volume 490.956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.000 0.500 1.0 Na Na1 1 0.921 0.038 0.346 1.0 Na Na2 1 0.079 0.962 0.654 1.0 Na Na3 1 0.419 0.282 0.338 1.0 Na Na4 1 0.245 0.353 0.981 1.0 Na Na5 1 0.755 0.647 0.019 1.0 Na Na6 1 0.581 0.718 0.662 1.0 Mn Mn7 1 0.331 0.813 0.150 1.0 Mn Mn8 1 0.500 0.000 0.000 1.0 Mn Mn9 1 0.000 0.000 0.000 1.0 Mn Mn10 1 0.844 0.326 0.173 1.0 Mn Mn11 1 0.669 0.187 0.850 1.0 Mn Mn12 1 0.000 0.500 0.500 1.0 Mn Mn13 1 0.343 0.348 0.684 1.0 Mn Mn14 1 0.161 0.654 0.316 1.0 Mn Mn15 1 0.839 0.346 0.684 1.0 Mn Mn16 1 0.657 0.652 0.316 1.0 Mn Mn17 1 0.156 0.674 0.827 1.0 O O18 1 0.172 0.857 0.292 1.0 O O19 1 0.626 0.850 0.284 1.0 O O20 1 0.349 0.033 0.149 1.0 O O21 1 0.533 0.285 0.556 1.0 O O22 1 0.143 0.902 0.845 1.0 O O23 1 0.651 0.967 0.851 1.0 O O24 1 0.857 0.098 0.155 1.0 O O25 1 0.030 0.270 0.551 1.0 O O26 1 0.960 0.235 0.005 1.0 O O27 1 0.553 0.241 0.024 1.0 O O28 1 0.374 0.150 0.716 1.0 O O29 1 0.828 0.143 0.708 1.0 O O30 1 0.130 0.433 0.331 1.0 O O31 1 0.713 0.432 0.337 1.0 O O32 1 0.970 0.730 0.449 1.0 O O33 1 0.658 0.407 0.827 1.0 O O34 1 0.846 0.553 0.181 1.0 O O35 1 0.467 0.715 0.444 1.0 O O36 1 0.154 0.447 0.819 1.0 O O37 1 0.342 0.593 0.173 1.0 O O38 1 0.287 0.568 0.663 1.0 O O39 1 0.870 0.567 0.669 1.0 O O40 1 0.040 0.765 0.995 1.0 O O41 1 0.447 0.759 0.976 1.0 [/CIF]

MgTbIn

P-62m

hexagonal

MgTbIn crystallizes in the hexagonal P-62m space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent In(1) and two equivalent In(2) atoms. Tb(1) is bonded in a 5-coordinate geometry to one In(2) and four equivalent In(1) atoms. There are two inequivalent In sites. In the first In site, In(2) is bonded in a 9-coordinate geometry to six equivalent Mg(1) and three equivalent Tb(1) atoms. In the second In site, In(1) is bonded in a 9-coordinate geometry to three equivalent Mg(1) and six equivalent Tb(1) atoms.

MgTbIn crystallizes in the hexagonal P-62m space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent In(1) and two equivalent In(2) atoms. Both Mg(1)-In(1) bond lengths are 2.91 Å. Both Mg(1)-In(2) bond lengths are 2.96 Å. Tb(1) is bonded in a 5-coordinate geometry to one In(2) and four equivalent In(1) atoms. The Tb(1)-In(2) bond length is 3.25 Å. All Tb(1)-In(1) bond lengths are 3.23 Å. There are two inequivalent In sites. In the first In site, In(2) is bonded in a 9-coordinate geometry to six equivalent Mg(1) and three equivalent Tb(1) atoms. In the second In site, In(1) is bonded in a 9-coordinate geometry to three equivalent Mg(1) and six equivalent Tb(1) atoms.

[CIF] data_TbMgIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.519 _cell_length_b 7.519 _cell_length_c 4.672 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMgIn _chemical_formula_sum 'Tb3 Mg3 In3' _cell_volume 228.720 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.567 0.000 0.000 1.0 Tb Tb1 1 0.000 0.567 0.000 1.0 Tb Tb2 1 0.433 0.433 0.000 1.0 Mg Mg3 1 0.242 0.000 0.500 1.0 Mg Mg4 1 0.000 0.242 0.500 1.0 Mg Mg5 1 0.758 0.758 0.500 1.0 In In6 1 0.333 0.667 0.500 1.0 In In7 1 0.667 0.333 0.500 1.0 In In8 1 0.000 0.000 0.000 1.0 [/CIF]

K3Mo2O7Br

P6_3/mmc

hexagonal

K3Mo2O7Br crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to nine equivalent O(1) and one Br(1) atom. In the second K site, K(2) is bonded in a 9-coordinate geometry to six equivalent O(1) and three equivalent Br(1) atoms. Mo(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MoO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), three equivalent K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Mo(1) atoms. Br(1) is bonded to two equivalent K(1) and three equivalent K(2) atoms to form corner-sharing BrK5 trigonal bipyramids.

K3Mo2O7Br crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to nine equivalent O(1) and one Br(1) atom. There are three shorter (2.85 Å) and six longer (3.18 Å) K(1)-O(1) bond lengths. The K(1)-Br(1) bond length is 3.32 Å. In the second K site, K(2) is bonded in a 9-coordinate geometry to six equivalent O(1) and three equivalent Br(1) atoms. All K(2)-O(1) bond lengths are 3.15 Å. All K(2)-Br(1) bond lengths are 3.55 Å. Mo(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MoO4 tetrahedra. The Mo(1)-O(2) bond length is 1.91 Å. All Mo(1)-O(1) bond lengths are 1.77 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), three equivalent K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Mo(1) atoms. Br(1) is bonded to two equivalent K(1) and three equivalent K(2) atoms to form corner-sharing BrK5 trigonal bipyramids.

[CIF] data_K3Mo2BrO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.156 _cell_length_b 6.156 _cell_length_c 15.934 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Mo2BrO7 _chemical_formula_sum 'K6 Mo4 Br2 O14' _cell_volume 522.871 _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 0.667 0.333 0.459 1.0 K K1 1 0.333 0.667 0.541 1.0 K K2 1 0.333 0.667 0.959 1.0 K K3 1 0.667 0.333 0.750 1.0 K K4 1 0.667 0.333 0.041 1.0 K K5 1 0.333 0.667 0.250 1.0 Mo Mo6 1 0.000 0.000 0.370 1.0 Mo Mo7 1 0.000 0.000 0.130 1.0 Mo Mo8 1 0.000 0.000 0.630 1.0 Mo Mo9 1 0.000 0.000 0.870 1.0 Br Br10 1 0.667 0.333 0.250 1.0 Br Br11 1 0.333 0.667 0.750 1.0 O O12 1 0.844 0.156 0.592 1.0 O O13 1 0.156 0.844 0.408 1.0 O O14 1 0.844 0.689 0.908 1.0 O O15 1 0.156 0.311 0.408 1.0 O O16 1 0.156 0.844 0.092 1.0 O O17 1 0.311 0.156 0.592 1.0 O O18 1 0.689 0.844 0.408 1.0 O O19 1 0.311 0.156 0.908 1.0 O O20 1 0.689 0.844 0.092 1.0 O O21 1 0.000 0.000 0.750 1.0 O O22 1 0.156 0.311 0.092 1.0 O O23 1 0.844 0.689 0.592 1.0 O O24 1 0.000 0.000 0.250 1.0 O O25 1 0.844 0.156 0.908 1.0 [/CIF]

MgFe(SbO3)4

P1

triclinic

MgFe(SbO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. In the second Sb site, Sb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the third Sb site, Sb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. In the fourth Sb site, Sb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Sb(2), and one Sb(3) atom to form distorted edge-sharing OMgFeSb2 trigonal pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(1), and one Sb(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Sb(2), and one Sb(3) atom to form distorted edge-sharing OMgFeSb2 trigonal pyramids. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sb(2) and one Sb(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Sb(2), and one Sb(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Sb(1), and one Sb(4) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Fe(1), one Sb(2), and one Sb(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Sb(1), and one Sb(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Sb(2), and one Sb(3) atom.

MgFe(SbO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(11) bond length is 2.05 Å. The Mg(1)-O(12) bond length is 2.20 Å. The Mg(1)-O(3) bond length is 2.02 Å. The Mg(1)-O(4) bond length is 2.28 Å. The Mg(1)-O(7) bond length is 2.18 Å. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. The Fe(1)-O(1) bond length is 2.32 Å. The Fe(1)-O(11) bond length is 2.28 Å. The Fe(1)-O(4) bond length is 2.13 Å. The Fe(1)-O(7) bond length is 2.14 Å. The Fe(1)-O(8) bond length is 2.01 Å. The Fe(1)-O(9) bond length is 2.22 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. The Sb(1)-O(10) bond length is 1.98 Å. The Sb(1)-O(11) bond length is 2.12 Å. The Sb(1)-O(2) bond length is 1.96 Å. The Sb(1)-O(3) bond length is 2.02 Å. The Sb(1)-O(5) bond length is 1.97 Å. The Sb(1)-O(8) bond length is 2.05 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. The Sb(2)-O(1) bond length is 2.04 Å. The Sb(2)-O(12) bond length is 2.02 Å. The Sb(2)-O(4) bond length is 2.08 Å. The Sb(2)-O(6) bond length is 1.92 Å. The Sb(2)-O(7) bond length is 2.11 Å. The Sb(2)-O(9) bond length is 1.99 Å. In the third Sb site, Sb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. The Sb(3)-O(1) bond length is 2.10 Å. The Sb(3)-O(11) bond length is 2.12 Å. The Sb(3)-O(12) bond length is 1.98 Å. The Sb(3)-O(2) bond length is 1.92 Å. The Sb(3)-O(4) bond length is 2.02 Å. The Sb(3)-O(9) bond length is 2.02 Å. In the fourth Sb site, Sb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. The Sb(4)-O(10) bond length is 1.97 Å. The Sb(4)-O(3) bond length is 2.05 Å. The Sb(4)-O(5) bond length is 1.97 Å. The Sb(4)-O(6) bond length is 1.96 Å. The Sb(4)-O(7) bond length is 2.12 Å. The Sb(4)-O(8) bond length is 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Sb(2), and one Sb(3) atom to form distorted edge-sharing OMgFeSb2 trigonal pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(1), and one Sb(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Sb(2), and one Sb(3) atom to form distorted edge-sharing OMgFeSb2 trigonal pyramids. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sb(2) and one Sb(4) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Sb(2), and one Sb(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Sb(1), and one Sb(4) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Fe(1), one Sb(2), and one Sb(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Sb(1) and one Sb(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Sb(1), and one Sb(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Mg(1), one Sb(2), and one Sb(3) atom.

[CIF] data_MgFe(SbO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.468 _cell_length_b 10.976 _cell_length_c 9.647 _cell_angle_alpha 28.531 _cell_angle_beta 52.321 _cell_angle_gamma 57.553 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe(SbO3)4 _chemical_formula_sum 'Mg1 Fe1 Sb4 O12' _cell_volume 218.868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.783 0.503 0.769 1.0 Fe Fe1 1 0.282 0.003 0.266 1.0 Sb Sb2 1 0.010 0.996 0.982 1.0 Sb Sb3 1 0.969 0.502 0.005 1.0 Sb Sb4 1 0.469 0.998 0.509 1.0 Sb Sb5 1 0.507 0.503 0.475 1.0 O O6 1 0.362 0.305 0.109 1.0 O O7 1 0.243 0.134 0.606 1.0 O O8 1 0.117 0.306 0.751 1.0 O O9 1 0.855 0.202 0.213 1.0 O O10 1 0.366 0.819 0.118 1.0 O O11 1 0.745 0.365 0.374 1.0 O O12 1 0.195 0.614 0.631 1.0 O O13 1 0.622 0.195 0.860 1.0 O O14 1 0.114 0.839 0.687 1.0 O O15 1 0.863 0.682 0.255 1.0 O O16 1 0.707 0.876 0.368 1.0 O O17 1 0.612 0.664 0.864 1.0 [/CIF]

ErReB4

Pbam

orthorhombic

ErReB4 crystallizes in the orthorhombic Pbam space group. Er(1) is bonded in a 18-coordinate geometry to four equivalent Re(1), two equivalent B(2), four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. Re(1) is bonded in a 15-coordinate geometry to four equivalent Er(1), one Re(1), two equivalent B(1), two equivalent B(3), two equivalent B(4), and four equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), two equivalent Re(1), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Er(1), four equivalent Re(1), one B(1), one B(2), and one B(3) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Er(1), two equivalent Re(1), one B(2), one B(3), and one B(4) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Er(1), two equivalent Re(1), one B(3), and two equivalent B(1) atoms.

ErReB4 crystallizes in the orthorhombic Pbam space group. Er(1) is bonded in a 18-coordinate geometry to four equivalent Re(1), two equivalent B(2), four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. There are a spread of Er(1)-Re(1) bond distances ranging from 3.02-3.10 Å. Both Er(1)-B(2) bond lengths are 2.65 Å. There are two shorter (2.70 Å) and two longer (2.81 Å) Er(1)-B(1) bond lengths. All Er(1)-B(3) bond lengths are 2.75 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Er(1)-B(4) bond lengths. Re(1) is bonded in a 15-coordinate geometry to four equivalent Er(1), one Re(1), two equivalent B(1), two equivalent B(3), two equivalent B(4), and four equivalent B(2) atoms. The Re(1)-Re(1) bond length is 2.57 Å. Both Re(1)-B(1) bond lengths are 2.36 Å. Both Re(1)-B(3) bond lengths are 2.36 Å. Both Re(1)-B(4) bond lengths are 2.31 Å. There are two shorter (2.37 Å) and two longer (2.39 Å) Re(1)-B(2) bond lengths. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), two equivalent Re(1), one B(2), and two equivalent B(4) atoms. The B(1)-B(2) bond length is 1.76 Å. There is one shorter (1.80 Å) and one longer (1.85 Å) B(1)-B(4) bond length. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Er(1), four equivalent Re(1), one B(1), one B(2), and one B(3) atom. The B(2)-B(2) bond length is 1.74 Å. The B(2)-B(3) bond length is 1.75 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Er(1), two equivalent Re(1), one B(2), one B(3), and one B(4) atom. The B(3)-B(3) bond length is 1.76 Å. The B(3)-B(4) bond length is 1.82 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Er(1), two equivalent Re(1), one B(3), and two equivalent B(1) atoms.

[CIF] data_ErReB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.605 _cell_length_b 5.947 _cell_length_c 11.501 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErReB4 _chemical_formula_sum 'Er4 Re4 B16' _cell_volume 246.618 _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 Er Er0 1 0.500 0.873 0.150 1.0 Er Er1 1 0.500 0.127 0.850 1.0 Er Er2 1 0.500 0.373 0.350 1.0 Er Er3 1 0.500 0.627 0.650 1.0 Re Re4 1 0.500 0.866 0.412 1.0 Re Re5 1 0.500 0.134 0.588 1.0 Re Re6 1 0.500 0.366 0.088 1.0 Re Re7 1 0.500 0.634 0.912 1.0 B B8 1 0.000 0.520 0.193 1.0 B B9 1 0.000 0.480 0.807 1.0 B B10 1 0.000 0.020 0.307 1.0 B B11 1 0.000 0.980 0.693 1.0 B B12 1 0.000 0.614 0.048 1.0 B B13 1 0.000 0.386 0.952 1.0 B B14 1 0.000 0.114 0.452 1.0 B B15 1 0.000 0.886 0.548 1.0 B B16 1 0.000 0.636 0.469 1.0 B B17 1 0.000 0.364 0.531 1.0 B B18 1 0.000 0.136 0.031 1.0 B B19 1 0.000 0.864 0.969 1.0 B B20 1 0.000 0.710 0.315 1.0 B B21 1 0.000 0.290 0.685 1.0 B B22 1 0.000 0.210 0.185 1.0 B B23 1 0.000 0.790 0.815 1.0 [/CIF]

Ba2AlBi3O8

P4/mmm

tetragonal

Ba2AlBi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one Bi(2)O6 octahedra and corners with four equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Bi(2)O6 octahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. 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 Al(1) and two equivalent Bi(1) atoms to form distorted OAl2Bi2 tetrahedra that share corners with two equivalent O(3)Ba4Bi2 octahedra, corners with ten equivalent O(1)Al2Bi2 tetrahedra, and edges with five equivalent O(1)Al2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(2) atoms to form a mixture of corner, face, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share corners with five equivalent O(3)Ba4Bi2 octahedra, corners with eight equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(1)Al2Bi2 tetrahedra, edges with four equivalent O(3)Ba4Bi2 octahedra, and faces with four equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°.

Ba2AlBi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ba(1)-O(2) bond lengths are 2.94 Å. All Ba(1)-O(3) bond lengths are 3.08 Å. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Al(1)-O(1) bond lengths are 2.50 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one Bi(2)O6 octahedra and corners with four equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. The Bi(1)-O(3) bond length is 2.36 Å. All Bi(1)-O(1) bond lengths are 2.29 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Bi(2)O6 octahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. Both Bi(2)-O(3) bond lengths are 2.41 Å. All Bi(2)-O(2) bond lengths are 2.16 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Al(1) and two equivalent Bi(1) atoms to form distorted OAl2Bi2 tetrahedra that share corners with two equivalent O(3)Ba4Bi2 octahedra, corners with ten equivalent O(1)Al2Bi2 tetrahedra, and edges with five equivalent O(1)Al2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(2) atoms to form a mixture of corner, face, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share corners with five equivalent O(3)Ba4Bi2 octahedra, corners with eight equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(1)Al2Bi2 tetrahedra, edges with four equivalent O(3)Ba4Bi2 octahedra, and faces with four equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°.

[CIF] data_Ba2AlBi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.312 _cell_length_b 4.312 _cell_length_c 13.633 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlBi3O8 _chemical_formula_sum 'Ba2 Al1 Bi3 O8' _cell_volume 253.476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.147 1.0 Ba Ba1 1 0.500 0.500 0.853 1.0 Al Al2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.350 1.0 Bi Bi4 1 0.000 0.000 0.000 1.0 Bi Bi5 1 0.000 0.000 0.650 1.0 O O6 1 0.000 0.500 0.406 1.0 O O7 1 0.500 0.000 0.406 1.0 O O8 1 0.500 0.000 0.000 1.0 O O9 1 0.000 0.000 0.176 1.0 O O10 1 0.000 0.500 0.594 1.0 O O11 1 0.500 0.000 0.594 1.0 O O12 1 0.000 0.000 0.824 1.0 O O13 1 0.000 0.500 0.000 1.0 [/CIF]

(Mg)2LaTiO6

Fm-3m

cubic

(Mg)2LaTiO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7439-95-4 atoms inside a LaTiO6 framework. In the LaTiO6 framework, La(1) is bonded to six equivalent O(1) atoms to form LaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to one La(1) and one Ti(1) atom.

(Mg)2LaTiO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7439-95-4 atoms inside a LaTiO6 framework. In the LaTiO6 framework, La(1) is bonded to six equivalent O(1) atoms to form LaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedra are not tilted. All La(1)-O(1) bond lengths are 2.28 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Ti(1)-O(1) bond lengths are 1.94 Å. O(1) is bonded in a linear geometry to one La(1) and one Ti(1) atom.

[CIF] data_LaMg2TiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.965 _cell_length_b 5.965 _cell_length_c 5.965 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg2TiO6 _chemical_formula_sum 'La1 Mg2 Ti1 O6' _cell_volume 150.080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.500 0.500 1.0 Mg Mg1 1 0.250 0.250 0.250 1.0 Mg Mg2 1 0.750 0.750 0.750 1.0 Ti Ti3 1 0.000 0.000 0.000 1.0 O O4 1 0.770 0.230 0.230 1.0 O O5 1 0.230 0.770 0.770 1.0 O O6 1 0.230 0.770 0.230 1.0 O O7 1 0.770 0.230 0.770 1.0 O O8 1 0.230 0.230 0.770 1.0 O O9 1 0.770 0.770 0.230 1.0 [/CIF]

Mg6CdSb

Amm2

orthorhombic

Mg6CdSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sb(1) atoms to form distorted MgMg6Cd2Sb2 cuboctahedra that share corners with two equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with two equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with six equivalent Cd(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Cd2 cuboctahedra, corners with eight equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sb(1) atoms to form distorted MgMg8Cd2Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Cd(1)Mg10Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with eight equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, corners with six equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with four equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Sb(1)Mg10Cd2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Cd(1)Mg10Sb2 cuboctahedra. Cd(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form CdMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Cd2 cuboctahedra, corners with six equivalent Cd(1)Mg10Sb2 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form SbMg10Cd2 cuboctahedra that share corners with four equivalent Cd(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Cd2 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with two equivalent Cd(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Cd2 cuboctahedra.

Mg6CdSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sb(1) atoms to form distorted MgMg6Cd2Sb2 cuboctahedra that share corners with two equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with two equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with six equivalent Cd(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Cd2 cuboctahedra, corners with eight equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.21 Å. Both Mg(1)-Mg(3) bond lengths are 3.24 Å. Both Mg(1)-Mg(4) bond lengths are 3.24 Å. There is one shorter (3.13 Å) and one longer (3.15 Å) Mg(1)-Cd(1) bond length. Both Mg(1)-Sb(1) bond lengths are 3.14 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sb(1) atoms to form distorted MgMg8Cd2Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Cd(1)Mg10Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with eight equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra. There is one shorter (3.22 Å) and one longer (3.26 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.14 Å) and one longer (3.15 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.13 Å) and one longer (3.15 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Cd(1) bond lengths are 3.23 Å. Both Mg(2)-Sb(1) bond lengths are 3.24 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, corners with six equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with four equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Sb(1)Mg10Cd2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.24 Å. Both Mg(3)-Cd(1) bond lengths are 3.20 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Cd2 cuboctahedra, corners with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Cd(1)Mg10Sb2 cuboctahedra. Both Mg(4)-Sb(1) bond lengths are 3.21 Å. Cd(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form CdMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Cd2 cuboctahedra, corners with six equivalent Cd(1)Mg10Sb2 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(3)Mg10Cd2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Both Cd(1)-Sb(1) bond lengths are 3.24 Å. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form SbMg10Cd2 cuboctahedra that share corners with four equivalent Cd(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Cd2 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, edges with two equivalent Cd(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg6Cd2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Cd2Sb2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Cd2 cuboctahedra.

[CIF] data_Mg6CdSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.311 _cell_length_b 6.286 _cell_length_c 6.286 _cell_angle_alpha 117.976 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CdSb _chemical_formula_sum 'Mg6 Cd1 Sb1' _cell_volume 185.337 _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 Cd Cd0 1 0.000 0.167 0.833 1.0 Mg Mg1 1 1.000 0.167 0.334 1.0 Mg Mg2 1 0.000 0.666 0.833 1.0 Mg Mg3 1 0.500 0.332 0.165 1.0 Mg Mg4 1 0.500 0.835 0.668 1.0 Mg Mg5 1 0.500 0.333 0.667 1.0 Mg Mg6 1 0.500 0.834 0.166 1.0 Sb Sb7 1 0.000 0.667 0.333 1.0 [/CIF]

V2CrFe3(PO4)6

R3

trigonal

V2CrFe3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Cr(1)O6 octahedra, and a faceface with one Fe(2)O6 octahedra. In the second V site, V(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. Cr(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(2)O6 octahedra. 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 PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-53°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(2), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

V2CrFe3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Cr(1)O6 octahedra, and a faceface with one Fe(2)O6 octahedra. All V(1)-O(2) bond lengths are 2.10 Å. All V(1)-O(6) bond lengths are 2.13 Å. In the second V site, V(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. All V(2)-O(4) bond lengths are 2.09 Å. All V(2)-O(7) bond lengths are 2.10 Å. Cr(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(1)O6 octahedra. All Cr(1)-O(3) bond lengths are 1.95 Å. All Cr(1)-O(6) bond lengths are 2.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(2)O6 octahedra. All Fe(1)-O(4) bond lengths are 2.13 Å. All Fe(1)-O(8) bond lengths are 1.93 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(1)O6 octahedra. All Fe(2)-O(2) bond lengths are 2.12 Å. All Fe(2)-O(5) bond lengths are 1.92 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one V(2)O6 octahedra. All Fe(3)-O(1) bond lengths are 1.92 Å. All Fe(3)-O(7) bond lengths are 2.14 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 PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-53°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.53 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(2), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

[CIF] data_V2CrFe3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.436 _cell_length_b 8.436 _cell_length_c 8.436 _cell_angle_alpha 61.667 _cell_angle_beta 61.667 _cell_angle_gamma 61.667 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrFe3(PO4)6 _chemical_formula_sum 'V2 Cr1 Fe3 P6 O24' _cell_volume 440.353 _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 0.999 0.999 0.999 1.0 V V1 1 0.500 0.500 0.500 1.0 Cr Cr2 1 0.142 0.142 0.142 1.0 Fe Fe3 1 0.647 0.647 0.647 1.0 Fe Fe4 1 0.854 0.854 0.854 1.0 Fe Fe5 1 0.353 0.353 0.353 1.0 P P6 1 0.953 0.250 0.544 1.0 P P7 1 0.544 0.953 0.250 1.0 P P8 1 0.250 0.544 0.953 1.0 P P9 1 0.750 0.453 0.049 1.0 P P10 1 0.453 0.049 0.750 1.0 P P11 1 0.049 0.750 0.453 1.0 O O12 1 0.505 0.107 0.324 1.0 O O13 1 0.324 0.505 0.107 1.0 O O14 1 0.107 0.324 0.505 1.0 O O15 1 0.938 0.096 0.748 1.0 O O16 1 0.994 0.180 0.390 1.0 O O17 1 0.751 0.406 0.560 1.0 O O18 1 0.748 0.938 0.096 1.0 O O19 1 0.560 0.751 0.406 1.0 O O20 1 0.822 0.608 0.007 1.0 O O21 1 0.406 0.560 0.751 1.0 O O22 1 0.906 0.250 0.063 1.0 O O23 1 0.608 0.007 0.822 1.0 O O24 1 0.390 0.994 0.180 1.0 O O25 1 0.096 0.748 0.938 1.0 O O26 1 0.596 0.438 0.251 1.0 O O27 1 0.180 0.390 0.994 1.0 O O28 1 0.438 0.251 0.596 1.0 O O29 1 0.250 0.063 0.906 1.0 O O30 1 0.251 0.596 0.438 1.0 O O31 1 0.007 0.822 0.608 1.0 O O32 1 0.063 0.906 0.250 1.0 O O33 1 0.894 0.680 0.493 1.0 O O34 1 0.680 0.493 0.894 1.0 O O35 1 0.493 0.894 0.680 1.0 [/CIF]

Li4Mn2Ni3Sb3O16

Cm

monoclinic

Li4Mn2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-72°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Sb(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-54°. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Mn(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Ni(2), and one Sb(2) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), and two equivalent Sb(1) atoms to form distorted OLiMnSb2 tetrahedra that share corners with two equivalent O(6)LiMnNiSb tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, a cornercorner with one O(10)LiNi2Sb trigonal pyramid, and edges with two equivalent O(6)LiMnNiSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Ni(1), and two equivalent Sb(1) atoms to form distorted OLiNiSb2 tetrahedra that share corners with two equivalent O(2)LiMnSb2 tetrahedra and corners with four equivalent O(6)LiMnNiSb tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one Sb(2) atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent O(12)LiMnNi2 tetrahedra and corners with three equivalent O(10)LiNi2Sb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Ni(1), and one Sb(1) atom to form distorted OLiMnNiSb tetrahedra that share a cornercorner with one O(6)LiMnNiSb tetrahedra, a cornercorner with one O(2)LiMnSb2 tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, a cornercorner with one O(10)LiNi2Sb trigonal pyramid, an edgeedge with one O(6)LiMnNiSb tetrahedra, and an edgeedge with one O(2)LiMnSb2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Ni(2), and one Sb(2) atom to form distorted OLiNi2Sb trigonal pyramids that share a cornercorner with one O(2)LiMnSb2 tetrahedra, corners with two equivalent O(6)LiMnNiSb tetrahedra, corners with three equivalent O(5)LiNi2Sb tetrahedra, and an edgeedge with one O(12)LiMnNi2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Ni(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Mn(2), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiMnNi2 tetrahedra.

Li4Mn2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. The Li(1)-O(12) bond length is 1.94 Å. The Li(1)-O(3) bond length is 2.07 Å. Both Li(1)-O(9) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. The Li(2)-O(5) bond length is 1.77 Å. The Li(2)-O(7) bond length is 2.13 Å. Both Li(2)-O(11) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-72°. The Li(3)-O(4) bond length is 1.85 Å. The Li(3)-O(8) bond length is 1.92 Å. Both Li(3)-O(1) bond lengths are 2.02 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. The Li(4)-O(10) bond length is 1.97 Å. The Li(4)-O(2) bond length is 2.13 Å. Both Li(4)-O(6) bond lengths are 2.00 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. The Mn(1)-O(2) bond length is 2.20 Å. The Mn(1)-O(8) bond length is 1.87 Å. Both Mn(1)-O(1) bond lengths are 2.08 Å. Both Mn(1)-O(6) bond lengths are 2.29 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. The Mn(2)-O(12) bond length is 1.96 Å. The Mn(2)-O(7) bond length is 2.44 Å. Both Mn(2)-O(11) bond lengths are 2.06 Å. Both Mn(2)-O(9) bond lengths are 1.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with four equivalent Sb(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. The Ni(1)-O(3) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.03 Å. Both Ni(1)-O(11) bond lengths are 2.17 Å. Both Ni(1)-O(6) bond lengths are 2.08 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. The Ni(2)-O(1) bond length is 2.14 Å. The Ni(2)-O(10) bond length is 2.02 Å. The Ni(2)-O(12) bond length is 2.04 Å. The Ni(2)-O(5) bond length is 2.00 Å. The Ni(2)-O(8) bond length is 2.09 Å. The Ni(2)-O(9) bond length is 2.19 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-54°. The Sb(1)-O(11) bond length is 2.01 Å. The Sb(1)-O(2) bond length is 2.08 Å. The Sb(1)-O(3) bond length is 2.05 Å. The Sb(1)-O(4) bond length is 2.04 Å. The Sb(1)-O(6) bond length is 1.96 Å. The Sb(1)-O(7) bond length is 2.04 Å. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Mn(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Sb(2)-O(10) bond length is 1.99 Å. The Sb(2)-O(5) bond length is 1.99 Å. Both Sb(2)-O(1) bond lengths are 2.01 Å. Both Sb(2)-O(9) bond lengths are 2.07 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Ni(2), and one Sb(2) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), and two equivalent Sb(1) atoms to form distorted OLiMnSb2 tetrahedra that share corners with two equivalent O(6)LiMnNiSb tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, a cornercorner with one O(10)LiNi2Sb trigonal pyramid, and edges with two equivalent O(6)LiMnNiSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Ni(1), and two equivalent Sb(1) atoms to form distorted OLiNiSb2 tetrahedra that share corners with two equivalent O(2)LiMnSb2 tetrahedra and corners with four equivalent O(6)LiMnNiSb tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one Sb(2) atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent O(12)LiMnNi2 tetrahedra and corners with three equivalent O(10)LiNi2Sb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Ni(1), and one Sb(1) atom to form distorted OLiMnNiSb tetrahedra that share a cornercorner with one O(6)LiMnNiSb tetrahedra, a cornercorner with one O(2)LiMnSb2 tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, a cornercorner with one O(10)LiNi2Sb trigonal pyramid, an edgeedge with one O(6)LiMnNiSb tetrahedra, and an edgeedge with one O(2)LiMnSb2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Ni(2), and one Sb(2) atom to form distorted OLiNi2Sb trigonal pyramids that share a cornercorner with one O(2)LiMnSb2 tetrahedra, corners with two equivalent O(6)LiMnNiSb tetrahedra, corners with three equivalent O(5)LiNi2Sb tetrahedra, and an edgeedge with one O(12)LiMnNi2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Ni(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Mn(2), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiMnNi2 tetrahedra.

[CIF] data_Li4Mn2Ni3Sb3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.075 _cell_length_b 6.075 _cell_length_c 9.698 _cell_angle_alpha 87.529 _cell_angle_beta 87.529 _cell_angle_gamma 60.275 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn2Ni3Sb3O16 _chemical_formula_sum 'Li4 Mn2 Ni3 Sb3 O16' _cell_volume 310.437 _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 Li Li0 1 0.668 0.668 0.113 1.0 Li Li1 1 0.974 0.974 0.016 1.0 Li Li2 1 0.981 0.981 0.497 1.0 Li Li3 1 0.331 0.331 0.594 1.0 Mn Mn4 1 0.673 0.673 0.499 1.0 Mn Mn5 1 0.349 0.349 0.026 1.0 Ni Ni6 1 0.831 0.831 0.786 1.0 Ni Ni7 1 0.173 0.663 0.286 1.0 Ni Ni8 1 0.663 0.173 0.286 1.0 Sb Sb9 1 0.339 0.835 0.787 1.0 Sb Sb10 1 0.835 0.339 0.787 1.0 Sb Sb11 1 0.170 0.170 0.288 1.0 O O12 1 0.324 0.847 0.403 1.0 O O13 1 0.520 0.520 0.662 1.0 O O14 1 0.661 0.661 0.900 1.0 O O15 1 0.006 0.006 0.685 1.0 O O16 1 0.006 0.006 0.194 1.0 O O17 1 0.847 0.324 0.403 1.0 O O18 1 0.512 0.972 0.665 1.0 O O19 1 0.972 0.512 0.665 1.0 O O20 1 0.153 0.153 0.902 1.0 O O21 1 0.828 0.828 0.396 1.0 O O22 1 0.047 0.474 0.148 1.0 O O23 1 0.474 0.047 0.148 1.0 O O24 1 0.329 0.329 0.392 1.0 O O25 1 0.176 0.672 0.903 1.0 O O26 1 0.485 0.485 0.158 1.0 O O27 1 0.672 0.176 0.903 1.0 [/CIF]

KGdPdO3

C2/m

monoclinic

KGdPdO3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Gd(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Pd(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), three equivalent Gd(1), and one Pd(1) atom to form distorted OK2Gd3Pd octahedra that share corners with five equivalent O(2)K3Gd2Pd octahedra, edges with four equivalent O(1)K2Gd3Pd octahedra, and edges with four equivalent O(2)K3Gd2Pd octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second O site, O(2) is bonded to three equivalent K(1), two equivalent Gd(1), and one Pd(1) atom to form distorted OK3Gd2Pd octahedra that share corners with five equivalent O(1)K2Gd3Pd octahedra, edges with four equivalent O(1)K2Gd3Pd octahedra, and edges with four equivalent O(2)K3Gd2Pd octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Gd(1), and two equivalent Pd(1) atoms.

KGdPdO3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Both K(1)-O(1) bond lengths are 2.99 Å. There is one shorter (2.95 Å) and one longer (3.08 Å) K(1)-O(3) bond length. There is one shorter (2.65 Å) and two longer (3.00 Å) K(1)-O(2) bond lengths. Gd(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Both Gd(1)-O(2) bond lengths are 2.44 Å. There is one shorter (2.35 Å) and one longer (2.39 Å) Gd(1)-O(3) bond length. There is one shorter (2.28 Å) and two longer (2.57 Å) Gd(1)-O(1) bond lengths. Pd(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Pd(1)-O(1) bond length is 2.10 Å. The Pd(1)-O(2) bond length is 2.06 Å. Both Pd(1)-O(3) bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), three equivalent Gd(1), and one Pd(1) atom to form distorted OK2Gd3Pd octahedra that share corners with five equivalent O(2)K3Gd2Pd octahedra, edges with four equivalent O(1)K2Gd3Pd octahedra, and edges with four equivalent O(2)K3Gd2Pd octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second O site, O(2) is bonded to three equivalent K(1), two equivalent Gd(1), and one Pd(1) atom to form distorted OK3Gd2Pd octahedra that share corners with five equivalent O(1)K2Gd3Pd octahedra, edges with four equivalent O(1)K2Gd3Pd octahedra, and edges with four equivalent O(2)K3Gd2Pd octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Gd(1), and two equivalent Pd(1) atoms.

[CIF] data_KGdPdO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.873 _cell_length_b 6.873 _cell_length_c 7.550 _cell_angle_alpha 76.261 _cell_angle_beta 76.261 _cell_angle_gamma 33.307 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGdPdO3 _chemical_formula_sum 'K2 Gd2 Pd2 O6' _cell_volume 189.749 _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 0.645 0.645 0.435 1.0 K K1 1 0.355 0.355 0.565 1.0 Gd Gd2 1 0.650 0.650 0.924 1.0 Gd Gd3 1 0.350 0.350 0.076 1.0 Pd Pd4 1 0.992 0.992 0.777 1.0 Pd Pd5 1 0.008 0.008 0.223 1.0 O O6 1 0.828 0.828 0.871 1.0 O O7 1 0.847 0.847 0.269 1.0 O O8 1 0.493 0.493 0.819 1.0 O O9 1 0.172 0.172 0.129 1.0 O O10 1 0.507 0.507 0.181 1.0 O O11 1 0.153 0.153 0.731 1.0 [/CIF]

LiFe6(OF2)4

P1

triclinic

LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share a cornercorner with one Fe(6)O2F4 octahedra, a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra, a faceface with one Fe(6)O2F4 octahedra, and a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, an edgeedge with one Li(1)OF5 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(6)O2F4 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(6)O2F4 octahedra, an edgeedge with one Fe(2)OF5 octahedra, and a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra, an edgeedge with one Li(1)OF5 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form distorted FeO2F4 octahedra that share a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(2)OF5 octahedra, an edgeedge with one Fe(3)OF5 octahedra, and a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom.

LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share a cornercorner with one Fe(6)O2F4 octahedra, a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra, a faceface with one Fe(6)O2F4 octahedra, and a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The Li(1)-O(3) bond length is 1.88 Å. The Li(1)-F(2) bond length is 1.87 Å. The Li(1)-F(3) bond length is 2.00 Å. The Li(1)-F(4) bond length is 2.10 Å. The Li(1)-F(6) bond length is 2.01 Å. The Li(1)-F(7) bond length is 2.03 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, an edgeedge with one Li(1)OF5 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. The Fe(1)-O(2) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-F(1) bond length is 2.22 Å. The Fe(1)-F(5) bond length is 2.04 Å. The Fe(1)-F(6) bond length is 2.22 Å. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(6)O2F4 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. The Fe(2)-O(2) bond length is 1.90 Å. The Fe(2)-F(1) bond length is 2.02 Å. The Fe(2)-F(4) bond length is 2.15 Å. The Fe(2)-F(5) bond length is 2.12 Å. The Fe(2)-F(7) bond length is 2.14 Å. The Fe(2)-F(8) bond length is 2.10 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(6)O2F4 octahedra, an edgeedge with one Fe(2)OF5 octahedra, and a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Fe(3)-O(1) bond length is 1.87 Å. The Fe(3)-F(2) bond length is 2.09 Å. The Fe(3)-F(3) bond length is 2.10 Å. The Fe(3)-F(5) bond length is 2.06 Å. The Fe(3)-F(6) bond length is 2.11 Å. The Fe(3)-F(7) bond length is 2.15 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. The Fe(4)-O(1) bond length is 1.95 Å. The Fe(4)-O(3) bond length is 1.94 Å. The Fe(4)-O(4) bond length is 1.92 Å. The Fe(4)-F(2) bond length is 2.24 Å. The Fe(4)-F(4) bond length is 2.08 Å. The Fe(4)-F(7) bond length is 2.27 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra, an edgeedge with one Li(1)OF5 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. The Fe(5)-O(1) bond length is 1.88 Å. The Fe(5)-O(2) bond length is 1.87 Å. The Fe(5)-F(1) bond length is 2.09 Å. The Fe(5)-F(2) bond length is 2.24 Å. The Fe(5)-F(3) bond length is 2.08 Å. The Fe(5)-F(8) bond length is 2.02 Å. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form distorted FeO2F4 octahedra that share a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(2)OF5 octahedra, an edgeedge with one Fe(3)OF5 octahedra, and a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. The Fe(6)-O(3) bond length is 1.94 Å. The Fe(6)-O(4) bond length is 1.87 Å. The Fe(6)-F(3) bond length is 2.26 Å. The Fe(6)-F(4) bond length is 2.21 Å. The Fe(6)-F(6) bond length is 2.10 Å. The Fe(6)-F(8) bond length is 2.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom.

[CIF] data_LiFe6(OF2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.757 _cell_length_b 5.667 _cell_length_c 5.780 _cell_angle_alpha 69.995 _cell_angle_beta 67.017 _cell_angle_gamma 68.650 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe6(OF2)4 _chemical_formula_sum 'Li1 Fe6 O4 F8' _cell_volume 211.840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.176 0.327 0.831 1.0 Fe Fe1 1 0.840 0.628 0.658 1.0 Fe Fe2 1 0.670 0.343 0.309 1.0 Fe Fe3 1 0.340 0.717 0.641 1.0 Fe Fe4 1 0.148 0.331 0.356 1.0 Fe Fe5 1 0.513 0.969 0.017 1.0 Fe Fe6 1 0.993 0.963 0.009 1.0 O O7 1 0.331 0.987 0.345 1.0 O O8 1 0.666 0.628 0.015 1.0 O O9 1 0.002 0.266 0.720 1.0 O O10 1 0.010 0.694 0.304 1.0 F F11 1 0.675 0.045 0.626 1.0 F F12 1 0.345 0.390 0.949 1.0 F F13 1 0.311 0.946 0.879 1.0 F F14 1 0.982 0.245 0.203 1.0 F F15 1 0.637 0.573 0.554 1.0 F F16 1 0.045 0.713 0.779 1.0 F F17 1 0.361 0.420 0.472 1.0 F F18 1 0.693 0.085 0.104 1.0 [/CIF]

Sr3CoZnO6

R-3c

trigonal

Sr3CoZnO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Co(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Zn(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. O(1) is bonded to four equivalent Sr(1), one Co(1), and one Zn(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4ZnCo octahedra. The corner-sharing octahedral tilt angles range from 0-62°.

Sr3CoZnO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are a spread of Sr(1)-O(1) bond distances ranging from 2.54-2.71 Å. Co(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Co(1)-O(1) bond lengths are 1.94 Å. Zn(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 2.20 Å. O(1) is bonded to four equivalent Sr(1), one Co(1), and one Zn(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4ZnCo octahedra. The corner-sharing octahedral tilt angles range from 0-62°.

[CIF] data_Sr3ZnCoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.650 _cell_length_b 6.650 _cell_length_c 6.650 _cell_angle_alpha 92.689 _cell_angle_beta 92.689 _cell_angle_gamma 92.689 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3ZnCoO6 _chemical_formula_sum 'Sr6 Zn2 Co2 O12' _cell_volume 293.067 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.884 0.616 0.250 1.0 Sr Sr1 1 0.250 0.884 0.616 1.0 Sr Sr2 1 0.616 0.250 0.884 1.0 Sr Sr3 1 0.750 0.116 0.384 1.0 Sr Sr4 1 0.384 0.750 0.116 1.0 Sr Sr5 1 0.116 0.384 0.750 1.0 Zn Zn6 1 0.250 0.250 0.250 1.0 Zn Zn7 1 0.750 0.750 0.750 1.0 Co Co8 1 0.500 0.500 0.500 1.0 Co Co9 1 0.000 0.000 0.000 1.0 O O10 1 0.223 0.541 0.414 1.0 O O11 1 0.414 0.223 0.541 1.0 O O12 1 0.541 0.414 0.223 1.0 O O13 1 0.914 0.041 0.723 1.0 O O14 1 0.723 0.914 0.041 1.0 O O15 1 0.041 0.723 0.914 1.0 O O16 1 0.777 0.459 0.586 1.0 O O17 1 0.586 0.777 0.459 1.0 O O18 1 0.459 0.586 0.777 1.0 O O19 1 0.086 0.959 0.277 1.0 O O20 1 0.277 0.086 0.959 1.0 O O21 1 0.959 0.277 0.086 1.0 [/CIF]

Mg6LaMn

Amm2

orthorhombic

Mg6LaMn is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted MgLa2Mg8Mn2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mn2 cuboctahedra, corners with four equivalent Mn(1)La2Mg10 cuboctahedra, corners with ten equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mn2 cuboctahedra, edges with two equivalent Mn(1)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)La2Mg10 cuboctahedra, edges with four equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, and faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent Mn(1)La2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mn(1)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)La2Mg10 cuboctahedra, edges with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent La(1)Mg10Mn2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent La(1), and two equivalent Mn(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent La(1)Mg10Mn2 cuboctahedra, corners with six equivalent Mg(4)La2Mg10 cuboctahedra, edges with two equivalent La(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Mn2 cuboctahedra, edges with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent Mn(1)La2Mg10 cuboctahedra. La(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form LaMg10Mn2 cuboctahedra that share corners with four equivalent Mg(4)La2Mg10 cuboctahedra, corners with six equivalent La(1)Mg10Mn2 cuboctahedra, edges with two equivalent Mg(4)La2Mg10 cuboctahedra, edges with four equivalent Mn(1)La2Mg10 cuboctahedra, edges with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Mn2 cuboctahedra. Mn(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form MnLa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mn2 cuboctahedra, corners with six equivalent Mn(1)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with four equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent Mg(4)La2Mg10 cuboctahedra.

Mg6LaMn is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted MgLa2Mg8Mn2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mn2 cuboctahedra, corners with four equivalent Mn(1)La2Mg10 cuboctahedra, corners with ten equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mn2 cuboctahedra, edges with two equivalent Mn(1)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)La2Mg10 cuboctahedra, edges with four equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, and faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra. There is one shorter (3.17 Å) and one longer (3.46 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.30 Å) and one longer (3.35 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.14 Å. Both Mg(1)-Mg(4) bond lengths are 3.16 Å. Both Mg(1)-La(1) bond lengths are 3.29 Å. There is one shorter (3.20 Å) and one longer (3.44 Å) Mg(1)-Mn(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent Mn(1)La2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mn(1)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)La2Mg10 cuboctahedra, edges with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent La(1)Mg10Mn2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.23 Å. All Mg(2)-Mg(3) bond lengths are 3.24 Å. Both Mg(2)-Mn(1) bond lengths are 3.32 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent La(1), and two equivalent Mn(1) atoms. There is one shorter (3.17 Å) and one longer (3.46 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.22 Å) and one longer (3.42 Å) Mg(3)-Mg(4) bond length. There is one shorter (3.23 Å) and one longer (3.42 Å) Mg(3)-La(1) bond length. Both Mg(3)-Mn(1) bond lengths are 3.16 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent La(1)Mg10Mn2 cuboctahedra, corners with six equivalent Mg(4)La2Mg10 cuboctahedra, edges with two equivalent La(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Mn2 cuboctahedra, edges with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent Mn(1)La2Mg10 cuboctahedra. Both Mg(4)-La(1) bond lengths are 3.32 Å. La(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form LaMg10Mn2 cuboctahedra that share corners with four equivalent Mg(4)La2Mg10 cuboctahedra, corners with six equivalent La(1)Mg10Mn2 cuboctahedra, edges with two equivalent Mg(4)La2Mg10 cuboctahedra, edges with four equivalent Mn(1)La2Mg10 cuboctahedra, edges with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, faces with two equivalent Mg(4)La2Mg10 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Mn2 cuboctahedra. Both La(1)-Mn(1) bond lengths are 3.16 Å. Mn(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form MnLa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mn2 cuboctahedra, corners with six equivalent Mn(1)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, edges with four equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mn2 cuboctahedra, faces with two equivalent La(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)La2Mg10 cuboctahedra, faces with four equivalent Mg(1)La2Mg8Mn2 cuboctahedra, and faces with six equivalent Mg(4)La2Mg10 cuboctahedra.

[CIF] data_LaMg6Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.116 _cell_length_b 6.630 _cell_length_c 6.644 _cell_angle_alpha 119.931 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg6Mn _chemical_formula_sum 'La1 Mg6 Mn1' _cell_volume 195.320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.675 0.350 1.0 Mg Mg1 1 0.000 0.839 0.155 1.0 Mg Mg2 1 0.000 0.316 0.155 1.0 Mg Mg3 1 0.000 0.333 0.667 1.0 Mg Mg4 1 0.500 0.680 0.838 1.0 Mg Mg5 1 0.500 0.158 0.838 1.0 Mg Mg6 1 0.500 0.163 0.325 1.0 Mn Mn7 1 0.000 0.836 0.672 1.0 [/CIF]

Ba2PaDyO6

Fm-3m

cubic

Ba2PaDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 Ba(1)O12 cuboctahedra, faces with four equivalent Pa(1)O6 octahedra, and faces with four equivalent Dy(1)O6 octahedra. Pa(1) is bonded to six equivalent O(1) atoms to form PaO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with six equivalent Pa(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Pa(1), and one Dy(1) atom.

Ba2PaDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 Ba(1)O12 cuboctahedra, faces with four equivalent Pa(1)O6 octahedra, and faces with four equivalent Dy(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.14 Å. Pa(1) is bonded to six equivalent O(1) atoms to form PaO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pa(1)-O(1) bond lengths are 2.18 Å. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with six equivalent Pa(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Dy(1)-O(1) bond lengths are 2.25 Å. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Pa(1), and one Dy(1) atom.

[CIF] data_Ba2DyPaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.270 _cell_length_b 6.270 _cell_length_c 6.270 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2DyPaO6 _chemical_formula_sum 'Ba2 Dy1 Pa1 O6' _cell_volume 174.279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.750 1.0 Ba Ba1 1 0.250 0.250 0.250 1.0 Dy Dy2 1 0.500 0.500 0.500 1.0 Pa Pa3 1 0.000 0.000 0.000 1.0 O O4 1 0.754 0.754 0.246 1.0 O O5 1 0.246 0.246 0.754 1.0 O O6 1 0.754 0.246 0.754 1.0 O O7 1 0.246 0.754 0.246 1.0 O O8 1 0.246 0.754 0.754 1.0 O O9 1 0.754 0.246 0.246 1.0 [/CIF]

W5P2O19

P2_1

monoclinic

W5P2O19 crystallizes in the monoclinic P2_1 space group. There are five inequivalent W sites. In the first W site, W(1) is bonded to one O(12), one O(13), one O(4), one O(8), and two equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with three equivalent W(5)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second W site, W(2) is bonded to one O(16), one O(17), one O(2), one O(3), one O(6), and one O(7) atom to form WO6 octahedra that share a cornercorner with one W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third W site, W(3) is bonded to one O(11), one O(18), one O(19), one O(2), and two equivalent O(5) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth W site, W(4) is bonded to one O(10), one O(11), one O(18), one O(19), one O(6), and one O(7) atom to form WO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with three equivalent W(3)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the fifth W site, W(5) is bonded to one O(12), one O(13), one O(14), one O(15), one O(8), and one O(9) atom to form WO6 octahedra that share corners with three equivalent W(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one W(2)O6 octahedra, and corners with two equivalent W(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-23°. In the second P site, P(2) is bonded to one O(10), one O(16), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one W(4)O6 octahedra, a cornercorner with one W(5)O6 octahedra, and corners with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one W(2) and one W(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one W(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent W(3) atoms. In the sixth O site, O(6) is bonded in a linear geometry to one W(2) and one W(4) atom. In the seventh O site, O(7) is bonded in a linear geometry to one W(2) and one W(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one W(1) and one W(5) atom. In the ninth O site, O(9) is bonded in a linear geometry to one W(5) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one W(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one W(3) and one W(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one W(1) and one W(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one W(1) and one W(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one W(5) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one W(5) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one W(2) and one P(2) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one W(2) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one W(3) and one W(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one W(3) and one W(4) atom.

W5P2O19 crystallizes in the monoclinic P2_1 space group. There are five inequivalent W sites. In the first W site, W(1) is bonded to one O(12), one O(13), one O(4), one O(8), and two equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with three equivalent W(5)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-12°. The W(1)-O(12) bond length is 2.02 Å. The W(1)-O(13) bond length is 1.96 Å. The W(1)-O(4) bond length is 2.04 Å. The W(1)-O(8) bond length is 2.01 Å. There is one shorter (1.85 Å) and one longer (2.00 Å) W(1)-O(1) bond length. In the second W site, W(2) is bonded to one O(16), one O(17), one O(2), one O(3), one O(6), and one O(7) atom to form WO6 octahedra that share a cornercorner with one W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-12°. The W(2)-O(16) bond length is 2.04 Å. The W(2)-O(17) bond length is 2.05 Å. The W(2)-O(2) bond length is 1.85 Å. The W(2)-O(3) bond length is 2.00 Å. The W(2)-O(6) bond length is 1.87 Å. The W(2)-O(7) bond length is 1.87 Å. In the third W site, W(3) is bonded to one O(11), one O(18), one O(19), one O(2), and two equivalent O(5) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. The W(3)-O(11) bond length is 1.95 Å. The W(3)-O(18) bond length is 1.96 Å. The W(3)-O(19) bond length is 1.96 Å. The W(3)-O(2) bond length is 2.00 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) W(3)-O(5) bond length. In the fourth W site, W(4) is bonded to one O(10), one O(11), one O(18), one O(19), one O(6), and one O(7) atom to form WO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with three equivalent W(3)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-12°. The W(4)-O(10) bond length is 2.04 Å. The W(4)-O(11) bond length is 1.89 Å. The W(4)-O(18) bond length is 1.89 Å. The W(4)-O(19) bond length is 1.89 Å. The W(4)-O(6) bond length is 2.00 Å. The W(4)-O(7) bond length is 1.99 Å. In the fifth W site, W(5) is bonded to one O(12), one O(13), one O(14), one O(15), one O(8), and one O(9) atom to form WO6 octahedra that share corners with three equivalent W(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-12°. The W(5)-O(12) bond length is 1.83 Å. The W(5)-O(13) bond length is 1.89 Å. The W(5)-O(14) bond length is 2.03 Å. The W(5)-O(15) bond length is 2.03 Å. The W(5)-O(8) bond length is 1.85 Å. The W(5)-O(9) bond length is 2.01 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one W(1)O6 octahedra, a cornercorner with one W(2)O6 octahedra, and corners with two equivalent W(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-23°. The P(1)-O(14) bond length is 1.54 Å. The P(1)-O(15) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(16), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one W(4)O6 octahedra, a cornercorner with one W(5)O6 octahedra, and corners with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-23°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(16) bond length is 1.54 Å. The P(2)-O(17) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.54 Å. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one W(2) and one W(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one W(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent W(3) atoms. In the sixth O site, O(6) is bonded in a linear geometry to one W(2) and one W(4) atom. In the seventh O site, O(7) is bonded in a linear geometry to one W(2) and one W(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one W(1) and one W(5) atom. In the ninth O site, O(9) is bonded in a linear geometry to one W(5) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one W(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one W(3) and one W(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one W(1) and one W(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one W(1) and one W(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one W(5) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one W(5) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one W(2) and one P(2) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one W(2) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one W(3) and one W(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one W(3) and one W(4) atom.

[CIF] data_P2W5O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.405 _cell_length_b 6.733 _cell_length_c 21.069 _cell_angle_alpha 83.904 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2W5O19 _chemical_formula_sum 'P4 W10 O38' _cell_volume 762.519 _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 P P0 1 0.263 0.251 0.840 1.0 P P1 1 0.763 0.749 0.160 1.0 P P2 1 0.244 0.214 0.265 1.0 P P3 1 0.744 0.786 0.735 1.0 W W4 1 0.259 0.852 0.960 1.0 W W5 1 0.759 0.148 0.040 1.0 W W6 1 0.249 0.106 0.685 1.0 W W7 1 0.749 0.894 0.315 1.0 W W8 1 0.249 0.821 0.536 1.0 W W9 1 0.749 0.179 0.464 1.0 W W10 1 0.247 0.532 0.388 1.0 W W11 1 0.747 0.468 0.612 1.0 W W12 1 0.256 0.466 0.109 1.0 W W13 1 0.756 0.534 0.891 1.0 O O14 1 0.010 0.011 0.003 1.0 O O15 1 0.510 0.989 0.997 1.0 O O16 1 0.249 0.968 0.613 1.0 O O17 1 0.749 0.032 0.387 1.0 O O18 1 0.243 0.218 0.769 1.0 O O19 1 0.743 0.782 0.231 1.0 O O20 1 0.257 0.048 0.880 1.0 O O21 1 0.757 0.952 0.120 1.0 O O22 1 0.014 0.012 0.498 1.0 O O23 1 0.514 0.988 0.502 1.0 O O24 1 0.011 0.726 0.343 1.0 O O25 1 0.511 0.274 0.657 1.0 O O26 1 0.513 0.706 0.347 1.0 O O27 1 0.013 0.294 0.653 1.0 O O28 1 0.755 0.356 0.964 1.0 O O29 1 0.255 0.644 0.036 1.0 O O30 1 0.764 0.696 0.805 1.0 O O31 1 0.264 0.304 0.195 1.0 O O32 1 0.748 0.615 0.692 1.0 O O33 1 0.248 0.385 0.308 1.0 O O34 1 0.748 0.321 0.540 1.0 O O35 1 0.248 0.679 0.460 1.0 O O36 1 0.499 0.684 0.916 1.0 O O37 1 0.999 0.316 0.084 1.0 O O38 1 0.993 0.706 0.922 1.0 O O39 1 0.493 0.294 0.078 1.0 O O40 1 0.510 0.358 0.849 1.0 O O41 1 0.010 0.642 0.151 1.0 O O42 1 0.041 0.380 0.856 1.0 O O43 1 0.541 0.620 0.144 1.0 O O44 1 0.968 0.925 0.721 1.0 O O45 1 0.468 0.075 0.279 1.0 O O46 1 0.499 0.903 0.726 1.0 O O47 1 0.999 0.097 0.274 1.0 O O48 1 0.481 0.629 0.579 1.0 O O49 1 0.981 0.371 0.421 1.0 O O50 1 0.983 0.652 0.574 1.0 O O51 1 0.483 0.348 0.426 1.0 [/CIF]

SmNdIr2

Fm-3m

cubic

SmNdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to four equivalent Sm(1) and four equivalent Nd(1) atoms.

SmNdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. All Sm(1)-Ir(1) bond lengths are 3.06 Å. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. All Nd(1)-Ir(1) bond lengths are 3.06 Å. Ir(1) is bonded in a body-centered cubic geometry to four equivalent Sm(1) and four equivalent Nd(1) atoms.

[CIF] data_NdSmIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.989 _cell_length_b 4.989 _cell_length_c 4.989 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSmIr2 _chemical_formula_sum 'Nd1 Sm1 Ir2' _cell_volume 87.800 _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 Nd Nd0 1 0.500 0.500 0.500 1.0 Sm Sm1 1 0.000 0.000 0.000 1.0 Ir Ir2 1 0.250 0.250 0.250 1.0 Ir Ir3 1 0.750 0.750 0.750 1.0 [/CIF]

LiCr(CoO3)2

C2/m

monoclinic

LiCr(CoO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form a mixture of edge and corner-sharing OLi2Cr2Co square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Co(1) atoms.

LiCr(CoO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Both Li(1)-O(3) bond lengths are 2.17 Å. All Li(1)-O(2) bond lengths are 2.16 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Both Cr(1)-O(1) bond lengths are 1.99 Å. All Cr(1)-O(2) bond lengths are 2.01 Å. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. The Co(1)-O(2) bond length is 1.90 Å. Both Co(1)-O(1) bond lengths are 1.88 Å. There is one shorter (1.89 Å) and two longer (1.92 Å) Co(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form a mixture of edge and corner-sharing OLi2Cr2Co square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Co(1) atoms.

[CIF] data_LiCr(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.507 _cell_length_b 6.507 _cell_length_c 5.971 _cell_angle_alpha 75.159 _cell_angle_beta 75.159 _cell_angle_gamma 25.631 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr(CoO3)2 _chemical_formula_sum 'Li1 Cr1 Co2 O6' _cell_volume 105.535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Cr Cr1 1 0.000 0.000 0.500 1.0 Co Co2 1 0.328 0.328 0.829 1.0 Co Co3 1 0.672 0.672 0.171 1.0 O O4 1 0.162 0.162 0.378 1.0 O O5 1 0.484 0.484 0.742 1.0 O O6 1 0.516 0.516 0.258 1.0 O O7 1 0.825 0.825 0.043 1.0 O O8 1 0.838 0.838 0.622 1.0 O O9 1 0.175 0.175 0.957 1.0 [/CIF]

Hf3Si2

P4/mbm

tetragonal

Hf3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), and one Si(1) atom.

Hf3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. There are two shorter (2.72 Å) and four longer (2.79 Å) Hf(1)-Si(1) bond lengths. In the second Hf site, Hf(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. All Hf(2)-Si(1) bond lengths are 2.77 Å. Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), six equivalent Hf(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.44 Å.

[CIF] data_Hf3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.663 _cell_length_b 6.990 _cell_length_c 6.990 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Si2 _chemical_formula_sum 'Hf6 Si4' _cell_volume 178.981 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.500 0.673 0.827 1.0 Hf Hf1 1 0.500 0.827 0.327 1.0 Hf Hf2 1 0.500 0.327 0.173 1.0 Hf Hf3 1 0.500 0.173 0.673 1.0 Hf Hf4 1 0.000 0.500 0.500 1.0 Hf Hf5 1 0.000 0.000 0.000 1.0 Si Si6 1 0.000 0.624 0.124 1.0 Si Si7 1 0.000 0.876 0.624 1.0 Si Si8 1 0.000 0.124 0.376 1.0 Si Si9 1 0.000 0.376 0.876 1.0 [/CIF]

LiBePO5

Pna2_1

orthorhombic

LiBePO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BeO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(1) atom.

LiBePO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(4) bond length is 1.95 Å. The Li(1)-O(5) bond length is 2.01 Å. Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BeO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Be(1)-O(1) bond length is 1.62 Å. The Be(1)-O(2) bond length is 1.64 Å. The Be(1)-O(3) bond length is 1.65 Å. The Be(1)-O(4) bond length is 1.63 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.56 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Be(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(1) atom.

[CIF] data_LiBePO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.785 _cell_length_b 7.853 _cell_length_c 9.804 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBePO5 _chemical_formula_sum 'Li4 Be4 P4 O20' _cell_volume 368.375 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.762 0.292 0.316 1.0 Li Li1 1 0.262 0.708 0.684 1.0 Li Li2 1 0.262 0.792 0.184 1.0 Li Li3 1 0.762 0.208 0.816 1.0 Be Be4 1 0.257 0.392 0.854 1.0 Be Be5 1 0.757 0.608 0.146 1.0 Be Be6 1 0.757 0.892 0.646 1.0 Be Be7 1 0.257 0.108 0.354 1.0 P P8 1 0.255 0.401 0.157 1.0 P P9 1 0.755 0.599 0.843 1.0 P P10 1 0.755 0.901 0.343 1.0 P P11 1 0.255 0.099 0.657 1.0 O O12 1 0.211 0.335 0.011 1.0 O O13 1 0.711 0.665 0.989 1.0 O O14 1 0.711 0.835 0.489 1.0 O O15 1 0.211 0.165 0.511 1.0 O O16 1 0.151 0.232 0.760 1.0 O O17 1 0.651 0.768 0.240 1.0 O O18 1 0.651 0.732 0.740 1.0 O O19 1 0.151 0.268 0.260 1.0 O O20 1 0.568 0.440 0.185 1.0 O O21 1 0.068 0.560 0.815 1.0 O O22 1 0.068 0.940 0.315 1.0 O O23 1 0.568 0.060 0.685 1.0 O O24 1 0.585 0.432 0.822 1.0 O O25 1 0.085 0.568 0.178 1.0 O O26 1 0.085 0.932 0.678 1.0 O O27 1 0.585 0.068 0.322 1.0 O O28 1 0.744 0.414 0.496 1.0 O O29 1 0.244 0.586 0.504 1.0 O O30 1 0.244 0.914 0.004 1.0 O O31 1 0.744 0.086 0.996 1.0 [/CIF]

K2NaMgVOF5

P1

triclinic

K2NaMgVOF5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to two equivalent O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. Na(1) is bonded to one O(1), one F(1), one F(2), and one F(5) atom to form distorted NaOF3 tetrahedra that share corners with four equivalent V(1)OF5 octahedra and corners with three equivalent Mg(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-70°. Mg(1) is bonded to one O(1), one F(1), one F(2), one F(3), and one F(4) atom to form distorted MgOF4 trigonal bipyramids that share corners with two equivalent V(1)OF5 octahedra, corners with three equivalent Na(1)OF3 tetrahedra, and a faceface with one V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with four equivalent Na(1)OF3 tetrahedra, corners with two equivalent Mg(1)OF4 trigonal bipyramids, and a faceface with one Mg(1)OF4 trigonal bipyramid. O(1) is bonded to one K(1), two equivalent K(2), one Na(1), one Mg(1), and one V(1) atom to form distorted OK3NaMgV octahedra that share corners with two equivalent O(1)K3NaMgV octahedra, corners with two equivalent F(5)K3NaV trigonal bipyramids, and edges with two equivalent F(5)K3NaV trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), one Na(1), one Mg(1), and one V(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Na(1), one Mg(1), and one V(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Mg(1), and one V(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Mg(1), and one V(1) atom. In the fifth F site, F(5) is bonded to one K(2), two equivalent K(1), one Na(1), and one V(1) atom to form distorted FK3NaV trigonal bipyramids that share corners with two equivalent O(1)K3NaMgV octahedra, corners with two equivalent F(5)K3NaV trigonal bipyramids, and edges with two equivalent O(1)K3NaMgV octahedra. The corner-sharing octahedral tilt angles range from 12-62°.

K2NaMgVOF5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms. The K(1)-O(1) bond length is 2.52 Å. The K(1)-F(1) bond length is 3.03 Å. The K(1)-F(2) bond length is 3.01 Å. The K(1)-F(3) bond length is 3.04 Å. The K(1)-F(4) bond length is 3.09 Å. There is one shorter (2.91 Å) and one longer (2.93 Å) K(1)-F(5) bond length. In the second K site, K(2) is bonded in a 7-coordinate geometry to two equivalent O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There is one shorter (2.92 Å) and one longer (2.94 Å) K(2)-O(1) bond length. The K(2)-F(1) bond length is 2.92 Å. The K(2)-F(2) bond length is 2.87 Å. The K(2)-F(3) bond length is 2.85 Å. The K(2)-F(4) bond length is 2.86 Å. The K(2)-F(5) bond length is 2.61 Å. Na(1) is bonded to one O(1), one F(1), one F(2), and one F(5) atom to form distorted NaOF3 tetrahedra that share corners with four equivalent V(1)OF5 octahedra and corners with three equivalent Mg(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-70°. The Na(1)-O(1) bond length is 2.25 Å. The Na(1)-F(1) bond length is 2.18 Å. The Na(1)-F(2) bond length is 2.18 Å. The Na(1)-F(5) bond length is 2.16 Å. Mg(1) is bonded to one O(1), one F(1), one F(2), one F(3), and one F(4) atom to form distorted MgOF4 trigonal bipyramids that share corners with two equivalent V(1)OF5 octahedra, corners with three equivalent Na(1)OF3 tetrahedra, and a faceface with one V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. The Mg(1)-O(1) bond length is 1.92 Å. The Mg(1)-F(1) bond length is 2.09 Å. The Mg(1)-F(2) bond length is 2.10 Å. The Mg(1)-F(3) bond length is 1.96 Å. The Mg(1)-F(4) bond length is 1.96 Å. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form VOF5 octahedra that share corners with four equivalent Na(1)OF3 tetrahedra, corners with two equivalent Mg(1)OF4 trigonal bipyramids, and a faceface with one Mg(1)OF4 trigonal bipyramid. The V(1)-O(1) bond length is 2.15 Å. The V(1)-F(1) bond length is 2.15 Å. The V(1)-F(2) bond length is 2.14 Å. The V(1)-F(3) bond length is 2.14 Å. The V(1)-F(4) bond length is 2.14 Å. The V(1)-F(5) bond length is 2.13 Å. O(1) is bonded to one K(1), two equivalent K(2), one Na(1), one Mg(1), and one V(1) atom to form distorted OK3NaMgV octahedra that share corners with two equivalent O(1)K3NaMgV octahedra, corners with two equivalent F(5)K3NaV trigonal bipyramids, and edges with two equivalent F(5)K3NaV trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), one Na(1), one Mg(1), and one V(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Na(1), one Mg(1), and one V(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Mg(1), and one V(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Mg(1), and one V(1) atom. In the fifth F site, F(5) is bonded to one K(2), two equivalent K(1), one Na(1), and one V(1) atom to form distorted FK3NaV trigonal bipyramids that share corners with two equivalent O(1)K3NaMgV octahedra, corners with two equivalent F(5)K3NaV trigonal bipyramids, and edges with two equivalent O(1)K3NaMgV octahedra. The corner-sharing octahedral tilt angles range from 12-62°.

[CIF] data_K2NaMgVOF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.197 _cell_length_b 7.826 _cell_length_c 6.200 _cell_angle_alpha 51.218 _cell_angle_beta 55.943 _cell_angle_gamma 51.210 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NaMgVOF5 _chemical_formula_sum 'K2 Na1 Mg1 V1 O1 F5' _cell_volume 175.591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.257 0.372 0.257 1.0 K K1 1 0.732 0.698 0.732 1.0 Na Na2 1 0.562 0.326 0.562 1.0 Mg Mg3 1 0.295 0.903 0.293 1.0 V V4 1 0.003 0.994 0.003 1.0 O O5 1 0.279 0.674 0.276 1.0 F F6 1 0.304 0.121 0.858 1.0 F F7 1 0.855 0.115 0.310 1.0 F F8 1 0.191 0.900 0.657 1.0 F F9 1 0.664 0.893 0.189 1.0 F F10 1 0.745 0.349 0.749 1.0 [/CIF]

TmHfF7

P2_1

monoclinic

TmHfF7 crystallizes in the monoclinic P2_1 space group. Tm(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. Hf(1) is bonded in an octahedral geometry to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Tm(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Tm(1) and one Hf(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Tm(1) and one Hf(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Tm(1) and one Hf(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Tm(1) and one Hf(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one Hf(1) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Tm(1) and one Hf(1) atom.

TmHfF7 crystallizes in the monoclinic P2_1 space group. Tm(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. The Tm(1)-F(2) bond length is 2.18 Å. The Tm(1)-F(3) bond length is 2.22 Å. The Tm(1)-F(4) bond length is 2.27 Å. The Tm(1)-F(5) bond length is 2.27 Å. The Tm(1)-F(6) bond length is 2.31 Å. The Tm(1)-F(7) bond length is 2.23 Å. There is one shorter (2.12 Å) and one longer (2.17 Å) Tm(1)-F(1) bond length. Hf(1) is bonded in an octahedral geometry to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. The Hf(1)-F(2) bond length is 1.99 Å. The Hf(1)-F(3) bond length is 2.00 Å. The Hf(1)-F(4) bond length is 1.99 Å. The Hf(1)-F(5) bond length is 1.98 Å. The Hf(1)-F(6) bond length is 1.99 Å. The Hf(1)-F(7) bond length is 2.00 Å. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Tm(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Tm(1) and one Hf(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Tm(1) and one Hf(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Tm(1) and one Hf(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Tm(1) and one Hf(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one Hf(1) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Tm(1) and one Hf(1) atom.

[CIF] data_TmHfF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.605 _cell_length_b 5.916 _cell_length_c 8.069 _cell_angle_alpha 102.759 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmHfF7 _chemical_formula_sum 'Tm2 Hf2 F14' _cell_volume 260.943 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.698 0.654 0.686 1.0 Tm Tm1 1 0.198 0.346 0.314 1.0 Hf Hf2 1 0.708 0.813 0.226 1.0 Hf Hf3 1 0.208 0.187 0.774 1.0 F F4 1 0.895 0.459 0.478 1.0 F F5 1 0.395 0.541 0.522 1.0 F F6 1 0.433 0.926 0.769 1.0 F F7 1 0.933 0.074 0.231 1.0 F F8 1 0.951 0.949 0.759 1.0 F F9 1 0.451 0.051 0.241 1.0 F F10 1 0.990 0.456 0.789 1.0 F F11 1 0.490 0.544 0.211 1.0 F F12 1 0.698 0.756 0.975 1.0 F F13 1 0.198 0.244 0.025 1.0 F F14 1 0.702 0.867 0.478 1.0 F F15 1 0.202 0.133 0.522 1.0 F F16 1 0.502 0.382 0.783 1.0 F F17 1 0.002 0.618 0.217 1.0 [/CIF]

Na2FeO3

Cmce

orthorhombic

Na2FeO3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Fe(1)O4 tetrahedra, corners with two equivalent Na(1)O5 trigonal bipyramids, and edges with three equivalent Na(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with five equivalent Na(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Na(1), three equivalent Na(2), and one Fe(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent Fe(1) atoms. In the third O site, O(2) is bonded to two equivalent Na(2), three equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 19°.

Na2FeO3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Fe(1)O4 tetrahedra, corners with two equivalent Na(1)O5 trigonal bipyramids, and edges with three equivalent Na(1)O5 trigonal bipyramids. There is one shorter (2.36 Å) and one longer (2.43 Å) Na(1)-O(3) bond length. There is one shorter (2.44 Å) and two longer (2.82 Å) Na(1)-O(2) bond lengths. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Both Na(2)-O(1) bond lengths are 2.46 Å. There is one shorter (2.32 Å) and one longer (2.56 Å) Na(2)-O(2) bond length. There is one shorter (2.73 Å) and two longer (2.85 Å) Na(2)-O(3) bond lengths. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with five equivalent Na(1)O5 trigonal bipyramids. The Fe(1)-O(2) bond length is 1.79 Å. The Fe(1)-O(3) bond length is 1.77 Å. Both Fe(1)-O(1) bond lengths are 1.86 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Na(1), three equivalent Na(2), and one Fe(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent Fe(1) atoms. In the third O site, O(2) is bonded to two equivalent Na(2), three equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 19°.

[CIF] data_Na2FeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.557 _cell_length_b 6.135 _cell_length_c 11.146 _cell_angle_alpha 90.002 _cell_angle_beta 90.000 _cell_angle_gamma 116.938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2FeO3 _chemical_formula_sum 'Na8 Fe4 O12' _cell_volume 338.757 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.037 0.073 0.143 1.0 Na Na1 1 0.463 0.927 0.643 1.0 Na Na2 1 0.537 0.073 0.357 1.0 Na Na3 1 0.963 0.927 0.857 1.0 Na Na4 1 0.124 0.249 0.583 1.0 Na Na5 1 0.376 0.751 0.083 1.0 Na Na6 1 0.876 0.751 0.417 1.0 Na Na7 1 0.624 0.249 0.917 1.0 Fe Fe8 1 0.258 0.517 0.844 1.0 Fe Fe9 1 0.758 0.517 0.656 1.0 Fe Fe10 1 0.242 0.483 0.344 1.0 Fe Fe11 1 0.742 0.483 0.156 1.0 O O12 1 0.051 0.601 0.250 1.0 O O13 1 0.551 0.601 0.250 1.0 O O14 1 0.449 0.399 0.750 1.0 O O15 1 0.949 0.399 0.750 1.0 O O16 1 0.079 0.158 0.358 1.0 O O17 1 0.421 0.842 0.858 1.0 O O18 1 0.579 0.158 0.142 1.0 O O19 1 0.921 0.842 0.642 1.0 O O20 1 0.344 0.689 0.467 1.0 O O21 1 0.156 0.311 0.967 1.0 O O22 1 0.656 0.311 0.533 1.0 O O23 1 0.844 0.689 0.033 1.0 [/CIF]

BaSrCeSbO6

F-43m

cubic

BaSrCeSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. 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 Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. 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 Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Ce(1), and one Sb(1) atom.

BaSrCeSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. 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 Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.06 Å. 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 Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 3.06 Å. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-O(1) bond lengths are 2.31 Å. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-O(1) bond lengths are 2.01 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Ce(1), and one Sb(1) atom.

[CIF] data_BaSrCeSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.110 _cell_length_b 6.110 _cell_length_c 6.110 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrCeSbO6 _chemical_formula_sum 'Ba1 Sr1 Ce1 Sb1 O6' _cell_volume 161.293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.750 1.0 Sr Sr1 1 0.250 0.250 0.250 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 O O4 1 0.733 0.267 0.267 1.0 O O5 1 0.267 0.733 0.733 1.0 O O6 1 0.733 0.267 0.733 1.0 O O7 1 0.267 0.733 0.267 1.0 O O8 1 0.733 0.733 0.267 1.0 O O9 1 0.267 0.267 0.733 1.0 [/CIF]

Li2Cr2O7

P2_1/c

monoclinic

Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing CrO4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form corner-sharing CrO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(2) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1) and one Cr(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cr(2) atom.

Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 2.33 Å. The Li(1)-O(5) bond length is 2.02 Å. The Li(1)-O(6) bond length is 2.06 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6), and one O(7) atom. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.57 Å. The Li(2)-O(6) bond length is 1.98 Å. The Li(2)-O(7) bond length is 2.34 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing CrO4 tetrahedra. The Cr(1)-O(1) bond length is 1.80 Å. The Cr(1)-O(2) bond length is 1.64 Å. The Cr(1)-O(4) bond length is 1.61 Å. The Cr(1)-O(5) bond length is 1.65 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form corner-sharing CrO4 tetrahedra. The Cr(2)-O(1) bond length is 1.77 Å. The Cr(2)-O(3) bond length is 1.66 Å. The Cr(2)-O(6) bond length is 1.65 Å. The Cr(2)-O(7) bond length is 1.61 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(2) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1) and one Cr(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cr(2) atom.

[CIF] data_Li2Cr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.322 _cell_length_b 6.108 _cell_length_c 13.941 _cell_angle_alpha 72.842 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cr2O7 _chemical_formula_sum 'Li8 Cr8 O28' _cell_volume 595.711 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.142 0.738 0.091 1.0 Li Li1 1 0.874 0.264 0.167 1.0 Li Li2 1 0.374 0.736 0.333 1.0 Li Li3 1 0.642 0.262 0.409 1.0 Li Li4 1 0.358 0.738 0.591 1.0 Li Li5 1 0.626 0.264 0.667 1.0 Li Li6 1 0.126 0.736 0.833 1.0 Li Li7 1 0.858 0.262 0.909 1.0 Cr Cr8 1 0.353 0.228 0.098 1.0 Cr Cr9 1 0.729 0.804 0.117 1.0 Cr Cr10 1 0.229 0.196 0.383 1.0 Cr Cr11 1 0.853 0.772 0.402 1.0 Cr Cr12 1 0.147 0.228 0.598 1.0 Cr Cr13 1 0.771 0.804 0.617 1.0 Cr Cr14 1 0.271 0.196 0.883 1.0 Cr Cr15 1 0.647 0.772 0.902 1.0 O O16 1 0.573 0.768 0.026 1.0 O O17 1 0.201 0.433 0.081 1.0 O O18 1 0.833 0.056 0.078 1.0 O O19 1 0.524 0.271 0.163 1.0 O O20 1 0.261 0.972 0.148 1.0 O O21 1 0.887 0.602 0.136 1.0 O O22 1 0.615 0.779 0.219 1.0 O O23 1 0.115 0.221 0.281 1.0 O O24 1 0.761 0.028 0.352 1.0 O O25 1 0.024 0.729 0.337 1.0 O O26 1 0.387 0.398 0.364 1.0 O O27 1 0.333 0.944 0.422 1.0 O O28 1 0.701 0.567 0.419 1.0 O O29 1 0.073 0.232 0.474 1.0 O O30 1 0.927 0.768 0.526 1.0 O O31 1 0.299 0.433 0.581 1.0 O O32 1 0.667 0.056 0.578 1.0 O O33 1 0.613 0.602 0.636 1.0 O O34 1 0.976 0.271 0.663 1.0 O O35 1 0.239 0.972 0.648 1.0 O O36 1 0.885 0.779 0.719 1.0 O O37 1 0.385 0.221 0.781 1.0 O O38 1 0.113 0.398 0.864 1.0 O O39 1 0.739 0.028 0.852 1.0 O O40 1 0.476 0.729 0.837 1.0 O O41 1 0.167 0.944 0.922 1.0 O O42 1 0.799 0.567 0.919 1.0 O O43 1 0.427 0.232 0.974 1.0 [/CIF]

EuCd2In

Fm-3m

cubic

EuCd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cd(1) and six equivalent In(1) atoms. Cd(1) is bonded in a body-centered cubic geometry to four equivalent Eu(1) and four equivalent In(1) atoms. In(1) is bonded in a 14-coordinate geometry to six equivalent Eu(1) and eight equivalent Cd(1) atoms.

EuCd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cd(1) and six equivalent In(1) atoms. All Eu(1)-Cd(1) bond lengths are 3.19 Å. All Eu(1)-In(1) bond lengths are 3.68 Å. Cd(1) is bonded in a body-centered cubic geometry to four equivalent Eu(1) and four equivalent In(1) atoms. All Cd(1)-In(1) bond lengths are 3.19 Å. In(1) is bonded in a 14-coordinate geometry to six equivalent Eu(1) and eight equivalent Cd(1) atoms.

[CIF] data_EuCd2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.207 _cell_length_b 5.207 _cell_length_c 5.207 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuCd2In _chemical_formula_sum 'Eu1 Cd2 In1' _cell_volume 99.823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.500 0.500 0.500 1.0 Cd Cd1 1 0.750 0.750 0.750 1.0 Cd Cd2 1 0.250 0.250 0.250 1.0 In In3 1 0.000 0.000 0.000 1.0 [/CIF]

Mg5Ga2

C2/c

monoclinic

Mg5Ga2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. In the second Mg site, Mg(2) is bonded to four equivalent Ga(1) atoms to form distorted edge-sharing MgGa4 tetrahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. In the fourth Mg site, Mg(3) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. Ga(1) is bonded in a 10-coordinate geometry to two equivalent Mg(2); four equivalent Mg(1); and four Mg(3,3) atoms.

Mg5Ga2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. There are a spread of Mg(1)-Ga(1) bond distances ranging from 2.76-3.09 Å. In the second Mg site, Mg(2) is bonded to four equivalent Ga(1) atoms to form distorted edge-sharing MgGa4 tetrahedra. All Mg(2)-Ga(1) bond lengths are 2.89 Å. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. There are two shorter (2.80 Å) and two longer (2.96 Å) Mg(3)-Ga(1) bond lengths. In the fourth Mg site, Mg(3) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. There are two shorter (2.79 Å) and two longer (2.97 Å) Mg(3)-Ga(1) bond lengths. Ga(1) is bonded in a 10-coordinate geometry to two equivalent Mg(2); four equivalent Mg(1); and four Mg(3,3) atoms.

[CIF] data_Mg5Ga2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.975 _cell_length_b 6.971 _cell_length_c 8.164 _cell_angle_alpha 115.232 _cell_angle_beta 111.464 _cell_angle_gamma 89.977 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Ga2 _chemical_formula_sum 'Mg10 Ga4' _cell_volume 281.309 _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 0.416 0.570 0.832 1.0 Mg Mg1 1 0.584 0.430 0.168 1.0 Mg Mg2 1 0.084 0.737 0.168 1.0 Mg Mg3 1 0.916 0.263 0.832 1.0 Mg Mg4 1 0.750 1.000 0.000 1.0 Mg Mg5 1 0.250 0.000 1.000 1.0 Mg Mg6 1 0.518 0.768 0.535 1.0 Mg Mg7 1 0.981 0.232 0.463 1.0 Mg Mg8 1 0.482 0.232 0.465 1.0 Mg Mg9 1 0.019 0.768 0.537 1.0 Ga Ga10 1 0.378 0.142 0.755 1.0 Ga Ga11 1 0.622 0.858 0.245 1.0 Ga Ga12 1 0.122 0.387 0.245 1.0 Ga Ga13 1 0.878 0.613 0.755 1.0 [/CIF]

Tc7B3

P6_3mc

hexagonal

Tc7B3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted L-shaped geometry to two equivalent B(1) atoms. In the second Tc site, Tc(3) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. In the third Tc site, Tc(2) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to one Tc(3), two equivalent Tc(1), and three equivalent Tc(2) atoms.

Tc7B3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted L-shaped geometry to two equivalent B(1) atoms. Both Tc(1)-B(1) bond lengths are 2.23 Å. In the second Tc site, Tc(3) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. All Tc(3)-B(1) bond lengths are 2.20 Å. In the third Tc site, Tc(2) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. There is one shorter (2.18 Å) and two longer (2.19 Å) Tc(2)-B(1) bond lengths. B(1) is bonded in a 6-coordinate geometry to one Tc(3), two equivalent Tc(1), and three equivalent Tc(2) atoms.

[CIF] data_Tc7B3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.467 _cell_length_b 7.467 _cell_length_c 4.830 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc7B3 _chemical_formula_sum 'Tc14 B6' _cell_volume 233.191 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.546 0.454 0.048 1.0 Tc Tc1 1 0.454 0.546 0.548 1.0 Tc Tc2 1 0.546 0.091 0.048 1.0 Tc Tc3 1 0.909 0.454 0.048 1.0 Tc Tc4 1 0.091 0.546 0.548 1.0 Tc Tc5 1 0.454 0.909 0.548 1.0 Tc Tc6 1 0.124 0.876 0.255 1.0 Tc Tc7 1 0.876 0.124 0.755 1.0 Tc Tc8 1 0.124 0.247 0.255 1.0 Tc Tc9 1 0.753 0.876 0.255 1.0 Tc Tc10 1 0.247 0.124 0.755 1.0 Tc Tc11 1 0.876 0.753 0.755 1.0 Tc Tc12 1 0.333 0.667 0.082 1.0 Tc Tc13 1 0.667 0.333 0.582 1.0 B B14 1 0.811 0.621 0.340 1.0 B B15 1 0.189 0.811 0.840 1.0 B B16 1 0.811 0.189 0.340 1.0 B B17 1 0.379 0.189 0.340 1.0 B B18 1 0.621 0.811 0.840 1.0 B B19 1 0.189 0.379 0.840 1.0 [/CIF]

Pr5B2C5

P4/ncc

tetragonal

Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to two equivalent B(1), one C(2), and four equivalent C(1) atoms. In the second Pr site, Pr(2) is bonded to two equivalent C(2) and four equivalent C(1) atoms to form corner-sharing PrC6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in a linear geometry to four equivalent Pr(1) and two equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Pr(2), four equivalent Pr(1), and one B(1) atom. In the second C site, C(2) is bonded to two equivalent Pr(2) and four equivalent Pr(1) atoms to form corner-sharing CPr6 octahedra. The corner-sharing octahedra are not tilted.

Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to two equivalent B(1), one C(2), and four equivalent C(1) atoms. There is one shorter (2.76 Å) and one longer (2.96 Å) Pr(1)-B(1) bond length. The Pr(1)-C(2) bond length is 2.62 Å. There are a spread of Pr(1)-C(1) bond distances ranging from 2.56-2.92 Å. In the second Pr site, Pr(2) is bonded to two equivalent C(2) and four equivalent C(1) atoms to form corner-sharing PrC6 octahedra. The corner-sharing octahedra are not tilted. There is one shorter (2.65 Å) and one longer (2.90 Å) Pr(2)-C(2) bond length. All Pr(2)-C(1) bond lengths are 2.77 Å. B(1) is bonded in a linear geometry to four equivalent Pr(1) and two equivalent C(1) atoms. Both B(1)-C(1) bond lengths are 1.47 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Pr(2), four equivalent Pr(1), and one B(1) atom. In the second C site, C(2) is bonded to two equivalent Pr(2) and four equivalent Pr(1) atoms to form corner-sharing CPr6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Pr5B2C5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.682 _cell_length_b 8.682 _cell_length_c 11.089 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr5B2C5 _chemical_formula_sum 'Pr20 B8 C20' _cell_volume 835.819 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.593 0.713 0.898 1.0 Pr Pr1 1 0.407 0.287 0.898 1.0 Pr Pr2 1 0.500 0.000 0.643 1.0 Pr Pr3 1 0.500 0.000 0.143 1.0 Pr Pr4 1 0.713 0.593 0.602 1.0 Pr Pr5 1 0.907 0.213 0.602 1.0 Pr Pr6 1 0.093 0.213 0.102 1.0 Pr Pr7 1 0.787 0.907 0.398 1.0 Pr Pr8 1 0.213 0.907 0.898 1.0 Pr Pr9 1 0.407 0.713 0.398 1.0 Pr Pr10 1 0.213 0.093 0.398 1.0 Pr Pr11 1 0.287 0.407 0.602 1.0 Pr Pr12 1 0.713 0.407 0.102 1.0 Pr Pr13 1 0.787 0.093 0.898 1.0 Pr Pr14 1 0.287 0.593 0.102 1.0 Pr Pr15 1 0.593 0.287 0.398 1.0 Pr Pr16 1 0.093 0.787 0.602 1.0 Pr Pr17 1 0.000 0.500 0.357 1.0 Pr Pr18 1 0.000 0.500 0.857 1.0 Pr Pr19 1 0.907 0.787 0.102 1.0 B B20 1 0.844 0.156 0.250 1.0 B B21 1 0.656 0.656 0.250 1.0 B B22 1 0.344 0.344 0.250 1.0 B B23 1 0.156 0.844 0.250 1.0 B B24 1 0.844 0.844 0.750 1.0 B B25 1 0.156 0.156 0.750 1.0 B B26 1 0.656 0.344 0.750 1.0 B B27 1 0.344 0.656 0.750 1.0 C C28 1 0.104 0.801 0.371 1.0 C C29 1 0.000 0.500 0.096 1.0 C C30 1 0.000 0.500 0.596 1.0 C C31 1 0.500 0.000 0.904 1.0 C C32 1 0.604 0.699 0.129 1.0 C C33 1 0.104 0.199 0.871 1.0 C C34 1 0.396 0.301 0.129 1.0 C C35 1 0.896 0.199 0.371 1.0 C C36 1 0.801 0.104 0.129 1.0 C C37 1 0.801 0.896 0.629 1.0 C C38 1 0.301 0.604 0.871 1.0 C C39 1 0.699 0.396 0.871 1.0 C C40 1 0.199 0.896 0.129 1.0 C C41 1 0.500 0.000 0.404 1.0 C C42 1 0.604 0.301 0.629 1.0 C C43 1 0.896 0.801 0.871 1.0 C C44 1 0.396 0.699 0.629 1.0 C C45 1 0.301 0.396 0.371 1.0 C C46 1 0.199 0.104 0.629 1.0 C C47 1 0.699 0.604 0.371 1.0 [/CIF]

MgTi5NbO12

P-1

triclinic

MgTi5NbO12 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Ti site, Ti(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Nb(1) atom to form distorted OMgTi2Nb trigonal pyramids that share corners with two equivalent O(1)MgTi2Nb trigonal pyramids, corners with two equivalent O(6)MgTi3 trigonal pyramids, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(3), and two equivalent Ti(1) atoms to form distorted OMgTi3 trigonal pyramids that share corners with two equivalent O(1)MgTi2Nb trigonal pyramids, corners with two equivalent O(6)MgTi3 trigonal pyramids, an edgeedge with one O(1)MgTi2Nb trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid.

MgTi5NbO12 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Mg(1)-O(1) bond lengths are 2.12 Å. Both Mg(1)-O(3) bond lengths are 1.95 Å. Both Mg(1)-O(6) bond lengths are 2.10 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), and two equivalent O(6) atoms. The Ti(1)-O(1) bond length is 2.02 Å. The Ti(1)-O(2) bond length is 1.95 Å. The Ti(1)-O(5) bond length is 1.81 Å. There is one shorter (1.98 Å) and one longer (2.04 Å) Ti(1)-O(6) bond length. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Ti(2)-O(1) bond length is 2.18 Å. The Ti(2)-O(2) bond length is 1.96 Å. The Ti(2)-O(3) bond length is 1.91 Å. The Ti(2)-O(4) bond length is 1.94 Å. There is one shorter (2.04 Å) and one longer (2.11 Å) Ti(2)-O(5) bond length. In the third Ti site, Ti(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Ti(3)-O(3) bond lengths are 1.96 Å. Both Ti(3)-O(4) bond lengths are 2.06 Å. Both Ti(3)-O(6) bond lengths are 2.12 Å. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. Both Nb(1)-O(1) bond lengths are 2.11 Å. Both Nb(1)-O(2) bond lengths are 2.08 Å. Both Nb(1)-O(4) bond lengths are 2.09 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Nb(1) atom to form distorted OMgTi2Nb trigonal pyramids that share corners with two equivalent O(1)MgTi2Nb trigonal pyramids, corners with two equivalent O(6)MgTi3 trigonal pyramids, and an edgeedge with one O(6)MgTi3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(3), and two equivalent Ti(1) atoms to form distorted OMgTi3 trigonal pyramids that share corners with two equivalent O(1)MgTi2Nb trigonal pyramids, corners with two equivalent O(6)MgTi3 trigonal pyramids, an edgeedge with one O(1)MgTi2Nb trigonal pyramid, and an edgeedge with one O(6)MgTi3 trigonal pyramid.

[CIF] data_MgTi5NbO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.709 _cell_length_b 5.665 _cell_length_c 5.842 _cell_angle_alpha 72.267 _cell_angle_beta 66.556 _cell_angle_gamma 68.715 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi5NbO12 _chemical_formula_sum 'Mg1 Ti5 Nb1 O12' _cell_volume 214.264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.004 0.996 0.496 1.0 Ti Ti1 1 0.796 0.624 0.646 1.0 Ti Ti2 1 0.674 0.319 0.295 1.0 Ti Ti3 1 0.335 0.672 0.695 1.0 Ti Ti4 1 0.213 0.367 0.345 1.0 Ti Ti5 1 0.005 0.995 0.995 1.0 Nb Nb6 1 0.504 0.996 0.996 1.0 O O7 1 0.703 0.010 0.622 1.0 O O8 1 0.347 0.382 0.983 1.0 O O9 1 0.953 0.246 0.201 1.0 O O10 1 0.305 0.918 0.889 1.0 O O11 1 0.632 0.567 0.530 1.0 O O12 1 0.703 0.073 0.102 1.0 O O13 1 0.056 0.744 0.791 1.0 O O14 1 0.377 0.424 0.461 1.0 O O15 1 0.991 0.282 0.667 1.0 O O16 1 0.661 0.609 0.009 1.0 O O17 1 0.306 0.981 0.369 1.0 O O18 1 0.018 0.709 0.325 1.0 [/CIF]

MgCr3(SO4)6

P1

triclinic

MgCr3(SO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one O(9) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form CrO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra; a cornercorner with one S(2)O4 tetrahedra; a cornercorner with one S(3)O4 tetrahedra; a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra; a cornercorner with one S(2)O4 tetrahedra; a cornercorner with one S(3)O4 tetrahedra; a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form CrO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra; a cornercorner with one S(2)O4 tetrahedra; a cornercorner with one S(3)O4 tetrahedra; a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the fourth S site, S(4,6) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(4,6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(4,6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom.

MgCr3(SO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one O(9) atom. The Mg(1)-O(6) bond length is 1.97 Å. The Mg(1)-O(7) bond length is 1.97 Å. The Mg(1)-O(9) bond length is 1.97 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form CrO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra; a cornercorner with one S(2)O4 tetrahedra; a cornercorner with one S(3)O4 tetrahedra; a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. The Cr(1)-O(11) bond length is 1.99 Å. The Cr(1)-O(12) bond length is 1.99 Å. The Cr(1)-O(15) bond length is 2.03 Å. The Cr(1)-O(20) bond length is 1.99 Å. The Cr(1)-O(3) bond length is 2.03 Å. The Cr(1)-O(8) bond length is 2.03 Å. In the second Cr site, Cr(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form CrO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra; a cornercorner with one S(2)O4 tetrahedra; a cornercorner with one S(3)O4 tetrahedra; a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. The Cr(2)-O(16) bond length is 2.04 Å. The Cr(2)-O(18) bond length is 2.04 Å. The Cr(2)-O(19) bond length is 2.04 Å. The Cr(2)-O(21) bond length is 2.04 Å. The Cr(2)-O(23) bond length is 2.04 Å. The Cr(2)-O(24) bond length is 2.04 Å. In the third Cr site, Cr(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form CrO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra; a cornercorner with one S(2)O4 tetrahedra; a cornercorner with one S(3)O4 tetrahedra; a cornercorner with one S(5)O4 tetrahedra; and corners with two equivalent S(4,6)O4 tetrahedra. The Cr(3)-O(10) bond length is 1.96 Å. The Cr(3)-O(13) bond length is 1.95 Å. The Cr(3)-O(14) bond length is 1.95 Å. The Cr(3)-O(17) bond length is 1.96 Å. The Cr(3)-O(22) bond length is 1.96 Å. The Cr(3)-O(5) bond length is 1.95 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. The S(1)-O(24) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(5) bond length is 1.51 Å. The S(1)-O(6) bond length is 1.47 Å. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. The S(2)-O(13) bond length is 1.51 Å. The S(2)-O(21) bond length is 1.48 Å. The S(2)-O(7) bond length is 1.47 Å. The S(2)-O(8) bond length is 1.48 Å. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. The S(3)-O(14) bond length is 1.51 Å. The S(3)-O(15) bond length is 1.48 Å. The S(3)-O(23) bond length is 1.48 Å. The S(3)-O(9) bond length is 1.47 Å. In the fourth S site, S(4,6) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. The S(4,6)-O(10) bond length is 1.50 Å. The S(4,6)-O(11) bond length is 1.50 Å. The S(4,6)-O(16) bond length is 1.52 Å. The S(4,6)-O(2) bond length is 1.43 Å. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, and a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. The S(5)-O(12) bond length is 1.50 Å. The S(5)-O(17) bond length is 1.50 Å. The S(5)-O(18) bond length is 1.52 Å. The S(5)-O(4) bond length is 1.43 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(4,6) atom. The O(1)-S(4,6) bond length is 1.43 Å. In the second O site, O(2) is bonded in a single-bond geometry to one S(4,6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Cr(2) and one S(4,6) atom. The O(19)-S(4,6) bond length is 1.52 Å. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(4,6) atom. The O(20)-S(4,6) bond length is 1.50 Å. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(4,6) atom. The O(22)-S(4,6) bond length is 1.50 Å. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom.

[CIF] data_MgCr3(SO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.715 _cell_length_b 8.715 _cell_length_c 8.718 _cell_angle_alpha 57.675 _cell_angle_beta 57.674 _cell_angle_gamma 57.679 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr3(SO4)6 _chemical_formula_sum 'Mg1 Cr3 S6 O24' _cell_volume 443.231 _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 Mg Mg0 1 0.467 0.467 0.466 1.0 Cr Cr1 1 0.152 0.152 0.152 1.0 Cr Cr2 1 0.643 0.643 0.643 1.0 Cr Cr3 1 0.853 0.853 0.853 1.0 S S4 1 0.039 0.759 0.461 1.0 S S5 1 0.461 0.039 0.759 1.0 S S6 1 0.759 0.461 0.038 1.0 S S7 1 0.258 0.543 0.952 1.0 S S8 1 0.542 0.952 0.258 1.0 S S9 1 0.952 0.258 0.542 1.0 O O10 1 0.088 0.309 0.534 1.0 O O11 1 0.308 0.535 0.088 1.0 O O12 1 0.004 0.964 0.329 1.0 O O13 1 0.535 0.088 0.309 1.0 O O14 1 0.016 0.729 0.657 1.0 O O15 1 0.239 0.638 0.384 1.0 O O16 1 0.384 0.239 0.637 1.0 O O17 1 0.329 0.004 0.964 1.0 O O18 1 0.638 0.384 0.239 1.0 O O19 1 0.052 0.677 0.973 1.0 O O20 1 0.280 0.349 0.976 1.0 O O21 1 0.349 0.975 0.280 1.0 O O22 1 0.658 0.016 0.729 1.0 O O23 1 0.729 0.658 0.016 1.0 O O24 1 0.964 0.330 0.004 1.0 O O25 1 0.386 0.614 0.742 1.0 O O26 1 0.677 0.973 0.052 1.0 O O27 1 0.613 0.742 0.386 1.0 O O28 1 0.742 0.386 0.613 1.0 O O29 1 0.975 0.280 0.349 1.0 O O30 1 0.483 0.895 0.700 1.0 O O31 1 0.973 0.052 0.676 1.0 O O32 1 0.700 0.483 0.895 1.0 O O33 1 0.895 0.700 0.482 1.0 [/CIF]

ThGe2

I4_1/amd

tetragonal

ThGe2 crystallizes in the tetragonal I4_1/amd space group. Th(1) is bonded to twelve equivalent Ge(1) atoms to form a mixture of distorted edge and face-sharing ThGe12 cuboctahedra. Ge(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Ge(1) atoms.

ThGe2 crystallizes in the tetragonal I4_1/amd space group. Th(1) is bonded to twelve equivalent Ge(1) atoms to form a mixture of distorted edge and face-sharing ThGe12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.51 Å) Th(1)-Ge(1) bond lengths. Ge(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Ge(1) atoms. There are two shorter (2.54 Å) and one longer (2.69 Å) Ge(1)-Ge(1) bond length.

[CIF] data_ThGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.069 _cell_length_b 4.069 _cell_length_c 8.882 _cell_angle_alpha 103.242 _cell_angle_beta 103.242 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThGe2 _chemical_formula_sum 'Th2 Ge4' _cell_volume 139.130 _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 Th Th0 1 0.500 0.500 0.000 1.0 Th Th1 1 0.750 0.250 0.500 1.0 Ge Ge2 1 0.330 0.830 0.660 1.0 Ge Ge3 1 0.080 0.080 0.160 1.0 Ge Ge4 1 0.170 0.670 0.340 1.0 Ge Ge5 1 0.920 0.920 0.840 1.0 [/CIF]

ZrSn

Pnma

orthorhombic

ZrSn crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) atoms. Sn(1) is bonded in a 8-coordinate geometry to eight equivalent Zr(1) atoms.

ZrSn crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) atoms. There are a spread of Zr(1)-Sn(1) bond distances ranging from 2.99-3.27 Å. Sn(1) is bonded in a 8-coordinate geometry to eight equivalent Zr(1) atoms.

[CIF] data_ZrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.263 _cell_length_b 5.803 _cell_length_c 5.972 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSn _chemical_formula_sum 'Zr4 Sn4' _cell_volume 182.424 _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 Zr Zr0 1 0.250 0.105 0.875 1.0 Zr Zr1 1 0.250 0.605 0.625 1.0 Zr Zr2 1 0.750 0.395 0.375 1.0 Zr Zr3 1 0.750 0.895 0.125 1.0 Sn Sn4 1 0.250 0.106 0.375 1.0 Sn Sn5 1 0.250 0.606 0.125 1.0 Sn Sn6 1 0.750 0.394 0.875 1.0 Sn Sn7 1 0.750 0.894 0.625 1.0 [/CIF]

K3Na

Fm-3m

cubic

K3Na is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to four equivalent K(2) and four equivalent Na(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. Na(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms.

K3Na is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to four equivalent K(2) and four equivalent Na(1) atoms. All K(1)-K(2) bond lengths are 4.39 Å. All K(1)-Na(1) bond lengths are 4.39 Å. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. Na(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms.

[CIF] data_K3Na _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.174 _cell_length_b 7.174 _cell_length_c 7.174 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Na _chemical_formula_sum 'K3 Na1' _cell_volume 261.063 _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 K K2 1 0.500 0.500 0.500 1.0 Na Na3 1 0.000 0.000 0.000 1.0 [/CIF]

YSb(PbO3)2

C2/c

monoclinic

YSb(PbO3)2 crystallizes in the monoclinic C2/c space group. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Pb(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(1), one Pb(1), and one Sb(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Y(1), one Pb(1), and one Sb(1) atom.

YSb(PbO3)2 crystallizes in the monoclinic C2/c space group. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. Both Y(1)-O(1) bond lengths are 2.27 Å. Both Y(1)-O(2) bond lengths are 2.31 Å. Both Y(1)-O(3) bond lengths are 2.23 Å. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Pb(1)-O(2) bond length is 2.49 Å. The Pb(1)-O(3) bond length is 2.53 Å. There is one shorter (2.54 Å) and one longer (2.70 Å) Pb(1)-O(1) bond length. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. Both Sb(1)-O(1) bond lengths are 2.03 Å. Both Sb(1)-O(2) bond lengths are 2.01 Å. Both Sb(1)-O(3) bond lengths are 2.02 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Pb(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(1), one Pb(1), and one Sb(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Y(1), one Pb(1), and one Sb(1) atom.

[CIF] data_YSb(PbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.967 _cell_length_b 5.967 _cell_length_c 10.312 _cell_angle_alpha 73.721 _cell_angle_beta 73.721 _cell_angle_gamma 59.668 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSb(PbO3)2 _chemical_formula_sum 'Y2 Sb2 Pb4 O12' _cell_volume 299.876 _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 0.252 0.748 0.250 1.0 Y Y1 1 0.748 0.252 0.750 1.0 Sb Sb2 1 0.000 0.500 0.000 1.0 Sb Sb3 1 0.500 0.000 0.500 1.0 Pb Pb4 1 0.654 0.081 0.127 1.0 Pb Pb5 1 0.919 0.346 0.373 1.0 Pb Pb6 1 0.346 0.919 0.873 1.0 Pb Pb7 1 0.081 0.654 0.627 1.0 O O8 1 0.106 0.691 0.087 1.0 O O9 1 0.309 0.894 0.413 1.0 O O10 1 0.894 0.309 0.913 1.0 O O11 1 0.691 0.106 0.587 1.0 O O12 1 0.890 0.816 0.850 1.0 O O13 1 0.184 0.110 0.650 1.0 O O14 1 0.110 0.184 0.150 1.0 O O15 1 0.816 0.890 0.350 1.0 O O16 1 0.671 0.641 0.616 1.0 O O17 1 0.359 0.329 0.884 1.0 O O18 1 0.329 0.359 0.384 1.0 O O19 1 0.641 0.671 0.116 1.0 [/CIF]

TaWFe4

P-3m1

trigonal

TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. W(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent W(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Ta(1) and six equivalent Fe(3) atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Fe6W6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(3) atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(2)Fe6W6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), three equivalent W(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTa3Fe6W3 cuboctahedra that share corners with two equivalent Fe(2)Fe6W6 cuboctahedra, corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6W3 cuboctahedra, faces with three equivalent Fe(2)Fe6W6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra.

TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. All Ta(1)-Ta(1) bond lengths are 3.01 Å. The Ta(1)-W(1) bond length is 2.97 Å. All Ta(1)-Fe(1) bond lengths are 2.82 Å. There are six shorter (2.74 Å) and three longer (2.90 Å) Ta(1)-Fe(3) bond lengths. W(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent W(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. All W(1)-W(1) bond lengths are 2.85 Å. All W(1)-Fe(2) bond lengths are 2.78 Å. There are three shorter (2.72 Å) and six longer (2.88 Å) W(1)-Fe(3) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Ta(1) and six equivalent Fe(3) atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Fe6W6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. All Fe(1)-Fe(3) bond lengths are 2.41 Å. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(3) atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(2)Fe6W6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. All Fe(2)-Fe(3) bond lengths are 2.43 Å. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), three equivalent W(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTa3Fe6W3 cuboctahedra that share corners with two equivalent Fe(2)Fe6W6 cuboctahedra, corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6W3 cuboctahedra, faces with three equivalent Fe(2)Fe6W6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe(3)-Fe(3) bond lengths.

[CIF] data_TaFe4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.770 _cell_length_b 4.770 _cell_length_c 7.898 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.998 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaFe4W _chemical_formula_sum 'Ta2 Fe8 W2' _cell_volume 155.661 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.667 0.333 0.577 1.0 Ta Ta1 1 0.333 0.667 0.423 1.0 Fe Fe2 1 1.000 1.000 0.500 1.0 Fe Fe3 1 0.000 1.000 0.000 1.0 Fe Fe4 1 0.169 0.339 0.748 1.0 Fe Fe5 1 0.169 0.831 0.748 1.0 Fe Fe6 1 0.661 0.831 0.748 1.0 Fe Fe7 1 0.831 0.661 0.252 1.0 Fe Fe8 1 0.831 0.169 0.252 1.0 Fe Fe9 1 0.339 0.169 0.252 1.0 W W10 1 0.333 0.667 0.047 1.0 W W11 1 0.667 0.333 0.953 1.0 [/CIF]

Ta4AlN3

P6_3/mmc

hexagonal

Ta4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 pentagonal pyramids. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent N(2) atoms. Al(1) is bonded to six equivalent Ta(2) and six equivalent Al(1) atoms to form distorted AlTa6Al6 cuboctahedra that share corners with six equivalent Al(1)Ta6Al6 cuboctahedra, corners with six equivalent N(2)Ta6 octahedra, edges with six equivalent Al(1)Ta6Al6 cuboctahedra, edges with six equivalent N(2)Ta6 octahedra, and faces with six equivalent Al(1)Ta6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Ta(1) atoms to form a mixture of face, corner, and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N(2) is bonded to three equivalent Ta(1) and three equivalent Ta(2) atoms to form NTa6 octahedra that share corners with three equivalent Al(1)Ta6Al6 cuboctahedra, corners with six equivalent N(1)Ta6 octahedra, edges with three equivalent Al(1)Ta6Al6 cuboctahedra, edges with six equivalent N(2)Ta6 octahedra, and a faceface with one N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 46°.

Ta4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 pentagonal pyramids. All Ta(1)-N(1) bond lengths are 2.23 Å. All Ta(1)-N(2) bond lengths are 2.21 Å. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent N(2) atoms. All Ta(2)-Al(1) bond lengths are 2.81 Å. All Ta(2)-N(2) bond lengths are 2.23 Å. Al(1) is bonded to six equivalent Ta(2) and six equivalent Al(1) atoms to form distorted AlTa6Al6 cuboctahedra that share corners with six equivalent Al(1)Ta6Al6 cuboctahedra, corners with six equivalent N(2)Ta6 octahedra, edges with six equivalent Al(1)Ta6Al6 cuboctahedra, edges with six equivalent N(2)Ta6 octahedra, and faces with six equivalent Al(1)Ta6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al(1)-Al(1) bond lengths are 2.98 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Ta(1) atoms to form a mixture of face, corner, and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N(2) is bonded to three equivalent Ta(1) and three equivalent Ta(2) atoms to form NTa6 octahedra that share corners with three equivalent Al(1)Ta6Al6 cuboctahedra, corners with six equivalent N(1)Ta6 octahedra, edges with three equivalent Al(1)Ta6Al6 cuboctahedra, edges with six equivalent N(2)Ta6 octahedra, and a faceface with one N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles are 46°.

[CIF] data_Ta4AlN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.975 _cell_length_b 2.975 _cell_length_c 25.781 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4AlN3 _chemical_formula_sum 'Ta8 Al2 N6' _cell_volume 197.647 _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 Ta Ta0 1 0.333 0.667 0.445 1.0 Ta Ta1 1 0.667 0.333 0.555 1.0 Ta Ta2 1 0.667 0.333 0.945 1.0 Ta Ta3 1 0.333 0.667 0.055 1.0 Ta Ta4 1 0.333 0.667 0.836 1.0 Ta Ta5 1 0.667 0.333 0.164 1.0 Ta Ta6 1 0.667 0.333 0.336 1.0 Ta Ta7 1 0.333 0.667 0.664 1.0 Al Al8 1 0.333 0.667 0.250 1.0 Al Al9 1 0.667 0.333 0.750 1.0 N N10 1 0.000 0.000 0.500 1.0 N N11 1 0.000 0.000 0.000 1.0 N N12 1 0.000 0.000 0.391 1.0 N N13 1 0.000 0.000 0.609 1.0 N N14 1 0.000 0.000 0.891 1.0 N N15 1 0.000 0.000 0.109 1.0 [/CIF]

Li3FeNi3O8

P1

triclinic

Li3FeNi3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-48°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(15), one O(16), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-49°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), one O(14), one O(16), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the second Ni site, Ni(2) is bonded to one O(16), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the third Ni site, Ni(3) is bonded to one O(14), one O(16), one O(2), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-52°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(3), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(15), and one O(3) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. In the sixth Ni site, Ni(6) is bonded to one O(1), one O(10), one O(12), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(4), one Ni(5), and one Ni(6) atom to form edge-sharing OLi3Ni3 octahedra. In the second O site, O(2) is bonded to one Li(4), one Li(5), one Li(6), one Ni(1), one Ni(2), and one Ni(3) atom to form edge-sharing OLi3Ni3 octahedra. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(4), and one Ni(5) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(13)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(11)Li2FeNi2 square pyramids, corners with three equivalent O(8)Li2FeNi2 square pyramids, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(9)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(10)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(4), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(13)Li2FeNi2 square pyramids, corners with three equivalent O(7)Li2FeNi2 square pyramids, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(14)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(5)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(16)Li2FeNi2 square pyramids, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with three equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), and one Ni(2) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(4)Li2FeNi2 square pyramids, corners with three equivalent O(15)Li2FeNi2 square pyramids, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(5), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(13)Li2FeNi2 square pyramid, corners with two equivalent O(15)Li2FeNi2 square pyramids, corners with three equivalent O(4)Li2FeNi2 square pyramids, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(4), and one Ni(5) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(13)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with three equivalent O(16)Li2FeNi2 square pyramids, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Ni(4), one Ni(5), and one Ni(6) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(4), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(5)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(14)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(1), and one Ni(3) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(7)Li2FeNi2 square pyramids, corners with three equivalent O(13)Li2FeNi2 square pyramids, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(5), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(13)Li2FeNi2 square pyramid, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(10)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(9)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted OLi2FeNi2 square pyramids that share a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(8)Li2FeNi2 square pyramids, corners with three equivalent O(11)Li2FeNi2 square pyramids, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid.

Li3FeNi3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-48°. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(13) bond length is 1.97 Å. The Li(1)-O(14) bond length is 2.12 Å. The Li(1)-O(15) bond length is 1.99 Å. The Li(1)-O(6) bond length is 2.22 Å. The Li(1)-O(9) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(15), one O(16), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-49°. The Li(2)-O(1) bond length is 2.09 Å. The Li(2)-O(11) bond length is 1.97 Å. The Li(2)-O(15) bond length is 1.97 Å. The Li(2)-O(16) bond length is 2.13 Å. The Li(2)-O(6) bond length is 2.23 Å. The Li(2)-O(9) bond length is 2.12 Å. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(13), one O(14), one O(16), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. The Li(3)-O(1) bond length is 2.10 Å. The Li(3)-O(11) bond length is 1.98 Å. The Li(3)-O(13) bond length is 1.98 Å. The Li(3)-O(14) bond length is 2.13 Å. The Li(3)-O(16) bond length is 2.12 Å. The Li(3)-O(6) bond length is 2.22 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. The Li(4)-O(12) bond length is 2.24 Å. The Li(4)-O(2) bond length is 2.13 Å. The Li(4)-O(3) bond length is 2.13 Å. The Li(4)-O(5) bond length is 2.13 Å. The Li(4)-O(7) bond length is 1.97 Å. The Li(4)-O(8) bond length is 1.98 Å. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. The Li(5)-O(10) bond length is 2.13 Å. The Li(5)-O(12) bond length is 2.27 Å. The Li(5)-O(2) bond length is 2.11 Å. The Li(5)-O(3) bond length is 2.13 Å. The Li(5)-O(4) bond length is 1.97 Å. The Li(5)-O(8) bond length is 1.97 Å. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-48°. The Li(6)-O(10) bond length is 2.12 Å. The Li(6)-O(12) bond length is 2.21 Å. The Li(6)-O(2) bond length is 2.12 Å. The Li(6)-O(4) bond length is 1.97 Å. The Li(6)-O(5) bond length is 2.13 Å. The Li(6)-O(7) bond length is 1.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Fe(1)-O(10) bond length is 1.94 Å. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(4) bond length is 1.96 Å. The Fe(1)-O(5) bond length is 1.94 Å. The Fe(1)-O(7) bond length is 1.97 Å. The Fe(1)-O(8) bond length is 1.95 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Fe(2)-O(11) bond length is 1.96 Å. The Fe(2)-O(13) bond length is 1.95 Å. The Fe(2)-O(14) bond length is 1.95 Å. The Fe(2)-O(15) bond length is 1.96 Å. The Fe(2)-O(16) bond length is 1.94 Å. The Fe(2)-O(9) bond length is 1.94 Å. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. The Ni(1)-O(14) bond length is 2.04 Å. The Ni(1)-O(2) bond length is 1.92 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(6) bond length is 1.92 Å. The Ni(1)-O(7) bond length is 2.04 Å. The Ni(1)-O(9) bond length is 2.06 Å. In the second Ni site, Ni(2) is bonded to one O(16), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. The Ni(2)-O(16) bond length is 2.05 Å. The Ni(2)-O(2) bond length is 1.94 Å. The Ni(2)-O(4) bond length is 2.05 Å. The Ni(2)-O(6) bond length is 1.95 Å. The Ni(2)-O(8) bond length is 2.05 Å. The Ni(2)-O(9) bond length is 2.05 Å. In the third Ni site, Ni(3) is bonded to one O(14), one O(16), one O(2), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-52°. The Ni(3)-O(14) bond length is 2.05 Å. The Ni(3)-O(16) bond length is 2.05 Å. The Ni(3)-O(2) bond length is 1.91 Å. The Ni(3)-O(6) bond length is 1.92 Å. The Ni(3)-O(7) bond length is 2.04 Å. The Ni(3)-O(8) bond length is 2.05 Å. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(12), one O(13), one O(3), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. The Ni(4)-O(1) bond length is 1.94 Å. The Ni(4)-O(11) bond length is 2.04 Å. The Ni(4)-O(12) bond length is 1.94 Å. The Ni(4)-O(13) bond length is 2.05 Å. The Ni(4)-O(3) bond length is 2.04 Å. The Ni(4)-O(5) bond length is 2.05 Å. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(15), and one O(3) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. The Ni(5)-O(1) bond length is 1.95 Å. The Ni(5)-O(10) bond length is 2.06 Å. The Ni(5)-O(11) bond length is 2.05 Å. The Ni(5)-O(12) bond length is 1.95 Å. The Ni(5)-O(15) bond length is 2.06 Å. The Ni(5)-O(3) bond length is 2.06 Å. In the sixth Ni site, Ni(6) is bonded to one O(1), one O(10), one O(12), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. The Ni(6)-O(1) bond length is 1.90 Å. The Ni(6)-O(10) bond length is 2.03 Å. The Ni(6)-O(12) bond length is 1.90 Å. The Ni(6)-O(13) bond length is 2.04 Å. The Ni(6)-O(15) bond length is 2.02 Å. The Ni(6)-O(5) bond length is 2.06 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(4), one Ni(5), and one Ni(6) atom to form edge-sharing OLi3Ni3 octahedra. In the second O site, O(2) is bonded to one Li(4), one Li(5), one Li(6), one Ni(1), one Ni(2), and one Ni(3) atom to form edge-sharing OLi3Ni3 octahedra. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(4), and one Ni(5) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(13)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(11)Li2FeNi2 square pyramids, corners with three equivalent O(8)Li2FeNi2 square pyramids, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(9)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(10)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(4), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with two equivalent O(13)Li2FeNi2 square pyramids, corners with three equivalent O(7)Li2FeNi2 square pyramids, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(14)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(5)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(16)Li2FeNi2 square pyramids, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, corners with three equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(2)Li3Ni3 octahedra, an edgeedge with one O(4)Li2FeNi2 square pyramid, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(10)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), and one Ni(2) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(4)Li2FeNi2 square pyramids, corners with three equivalent O(15)Li2FeNi2 square pyramids, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Fe(1), one Ni(5), and one Ni(6) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(13)Li2FeNi2 square pyramid, corners with two equivalent O(15)Li2FeNi2 square pyramids, corners with three equivalent O(4)Li2FeNi2 square pyramids, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(7)Li2FeNi2 square pyramid, an edgeedge with one O(8)Li2FeNi2 square pyramid, an edgeedge with one O(3)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(5)Li2FeNi2 trigonal bipyramid. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(4), and one Ni(5) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(13)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, corners with three equivalent O(16)Li2FeNi2 square pyramids, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(3)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Ni(4), one Ni(5), and one Ni(6) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(4), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(15)Li2FeNi2 square pyramid, a cornercorner with one O(10)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(5)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(14)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one Fe(2), one Ni(1), and one Ni(3) atom to form distorted OLi2FeNi2 trigonal bipyramids that share a cornercorner with one O(16)Li2FeNi2 square pyramid, a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(8)Li2FeNi2 square pyramid, corners with two equivalent O(7)Li2FeNi2 square pyramids, corners with three equivalent O(13)Li2FeNi2 square pyramids, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(5), and one Ni(6) atom to form OLi2FeNi2 square pyramids that share a cornercorner with one O(11)Li2FeNi2 square pyramid, a cornercorner with one O(13)Li2FeNi2 square pyramid, a cornercorner with one O(3)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(5)Li2FeNi2 trigonal bipyramid, corners with two equivalent O(10)Li2FeNi2 trigonal bipyramids, corners with three equivalent O(9)Li2FeNi2 trigonal bipyramids, edges with two equivalent O(1)Li3Ni3 octahedra, an edgeedge with one O(11)Li2FeNi2 square pyramid, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(16)Li2FeNi2 square pyramid, and an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted OLi2FeNi2 square pyramids that share a cornercorner with one O(4)Li2FeNi2 square pyramid, a cornercorner with one O(7)Li2FeNi2 square pyramid, corners with two equivalent O(8)Li2FeNi2 square pyramids, corners with three equivalent O(11)Li2FeNi2 square pyramids, a cornercorner with one O(14)Li2FeNi2 trigonal bipyramid, a cornercorner with one O(9)Li2FeNi2 trigonal bipyramid, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(2)Li3Ni3 octahedra, an edgeedge with one O(13)Li2FeNi2 square pyramid, an edgeedge with one O(15)Li2FeNi2 square pyramid, an edgeedge with one O(14)Li2FeNi2 trigonal bipyramid, and an edgeedge with one O(9)Li2FeNi2 trigonal bipyramid.

[CIF] data_Li3FeNi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.776 _cell_length_b 5.781 _cell_length_c 9.429 _cell_angle_alpha 89.740 _cell_angle_beta 89.923 _cell_angle_gamma 60.050 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3FeNi3O8 _chemical_formula_sum 'Li6 Fe2 Ni6 O16' _cell_volume 272.790 _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 0.169 0.168 0.448 1.0 Li Li1 1 0.168 0.665 0.449 1.0 Li Li2 1 0.665 0.167 0.448 1.0 Li Li3 1 0.337 0.832 0.948 1.0 Li Li4 1 0.834 0.333 0.948 1.0 Li Li5 1 0.832 0.832 0.948 1.0 Fe Fe6 1 0.334 0.332 0.986 1.0 Fe Fe7 1 0.666 0.668 0.485 1.0 Ni Ni8 1 0.169 0.170 0.713 1.0 Ni Ni9 1 0.169 0.662 0.714 1.0 Ni Ni10 1 0.662 0.169 0.713 1.0 Ni Ni11 1 0.337 0.831 0.214 1.0 Ni Ni12 1 0.830 0.338 0.214 1.0 Ni Ni13 1 0.830 0.831 0.214 1.0 O O14 1 0.996 0.996 0.312 1.0 O O15 1 0.998 0.003 0.811 1.0 O O16 1 0.167 0.164 0.089 1.0 O O17 1 0.033 0.483 0.853 1.0 O O18 1 0.167 0.668 0.088 1.0 O O19 1 0.335 0.331 0.606 1.0 O O20 1 0.482 0.034 0.851 1.0 O O21 1 0.484 0.482 0.853 1.0 O O22 1 0.331 0.835 0.588 1.0 O O23 1 0.671 0.161 0.088 1.0 O O24 1 0.516 0.518 0.353 1.0 O O25 1 0.668 0.672 0.107 1.0 O O26 1 0.516 0.968 0.352 1.0 O O27 1 0.837 0.330 0.588 1.0 O O28 1 0.965 0.521 0.351 1.0 O O29 1 0.834 0.835 0.589 1.0 [/CIF]

Li3Ni(BO2)5

P-1

triclinic

Li3Ni(BO2)5 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(4), one O(7), one O(8), and two equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share an edgeedge with one Ni(1)O6 octahedra and an edgeedge with one B(2)O4 tetrahedra. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(3) atom. In the second B site, B(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form BO4 tetrahedra that share an edgeedge with one Ni(1)O6 octahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(8) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(6), one O(7), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Ni(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Ni(1), one B(2), and one B(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one B(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one B(2), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one B(3), and one B(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(4) atom.

Li3Ni(BO2)5 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(9) atom. The Li(1)-O(3) bond length is 2.27 Å. The Li(1)-O(5) bond length is 2.23 Å. The Li(1)-O(7) bond length is 1.90 Å. The Li(1)-O(9) bond length is 2.45 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Li(2)-O(1) bond length is 2.34 Å. The Li(2)-O(10) bond length is 2.00 Å. The Li(2)-O(4) bond length is 2.36 Å. The Li(2)-O(6) bond length is 2.20 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(4), one O(7), one O(8), and two equivalent O(2) atoms. The Li(3)-O(4) bond length is 2.49 Å. The Li(3)-O(7) bond length is 1.88 Å. The Li(3)-O(8) bond length is 2.17 Å. There is one shorter (1.99 Å) and one longer (2.25 Å) Li(3)-O(2) bond length. Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share an edgeedge with one Ni(1)O6 octahedra and an edgeedge with one B(2)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.97 Å. The Ni(1)-O(3) bond length is 2.18 Å. The Ni(1)-O(4) bond length is 2.05 Å. The Ni(1)-O(6) bond length is 2.35 Å. There is one shorter (2.07 Å) and one longer (2.08 Å) Ni(1)-O(5) bond length. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(3) atom. The B(1)-O(1) bond length is 1.31 Å. The B(1)-O(10) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.40 Å. In the second B site, B(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form BO4 tetrahedra that share an edgeedge with one Ni(1)O6 octahedra. The B(2)-O(2) bond length is 1.46 Å. The B(2)-O(3) bond length is 1.50 Å. The B(2)-O(6) bond length is 1.48 Å. The B(2)-O(8) bond length is 1.47 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(9) atom. The B(3)-O(2) bond length is 1.40 Å. The B(3)-O(4) bond length is 1.33 Å. The B(3)-O(9) bond length is 1.40 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(8) atom. The B(4)-O(10) bond length is 1.40 Å. The B(4)-O(5) bond length is 1.34 Å. The B(4)-O(8) bond length is 1.38 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(6), one O(7), and one O(9) atom. The B(5)-O(6) bond length is 1.41 Å. The B(5)-O(7) bond length is 1.32 Å. The B(5)-O(9) bond length is 1.42 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Ni(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Ni(1), one B(2), and one B(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one B(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one B(2), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one B(3), and one B(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(4) atom.

[CIF] data_Li3Ni(BO2)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.889 _cell_length_b 7.071 _cell_length_c 9.292 _cell_angle_alpha 79.997 _cell_angle_beta 68.644 _cell_angle_gamma 61.593 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ni(BO2)5 _chemical_formula_sum 'Li6 Ni2 B10 O20' _cell_volume 370.822 _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 0.244 0.492 0.247 1.0 Li Li1 1 0.821 0.993 0.159 1.0 Li Li2 1 0.020 0.193 0.464 1.0 Li Li3 1 0.980 0.807 0.536 1.0 Li Li4 1 0.179 0.007 0.841 1.0 Li Li5 1 0.756 0.508 0.753 1.0 Ni Ni6 1 0.219 0.514 0.882 1.0 Ni Ni7 1 0.781 0.486 0.118 1.0 B B8 1 0.305 0.802 0.070 1.0 B B9 1 0.412 0.857 0.289 1.0 B B10 1 0.362 0.747 0.569 1.0 B B11 1 0.214 0.168 0.130 1.0 B B12 1 0.746 0.714 0.397 1.0 B B13 1 0.254 0.286 0.603 1.0 B B14 1 0.786 0.832 0.870 1.0 B B15 1 0.638 0.253 0.431 1.0 B B16 1 0.588 0.143 0.711 1.0 B B17 1 0.695 0.198 0.930 1.0 O O18 1 0.268 0.694 0.991 1.0 O O19 1 0.272 0.840 0.448 1.0 O O20 1 0.413 0.717 0.184 1.0 O O21 1 0.215 0.733 0.706 1.0 O O22 1 0.129 0.379 0.097 1.0 O O23 1 0.659 0.778 0.271 1.0 O O24 1 0.045 0.305 0.623 1.0 O O25 1 0.693 0.913 0.751 1.0 O O26 1 0.600 0.681 0.542 1.0 O O27 1 0.780 0.975 0.960 1.0 O O28 1 0.220 0.025 0.040 1.0 O O29 1 0.400 0.319 0.458 1.0 O O30 1 0.307 0.087 0.249 1.0 O O31 1 0.955 0.695 0.377 1.0 O O32 1 0.341 0.222 0.729 1.0 O O33 1 0.871 0.621 0.903 1.0 O O34 1 0.785 0.267 0.294 1.0 O O35 1 0.587 0.283 0.816 1.0 O O36 1 0.728 0.160 0.552 1.0 O O37 1 0.732 0.306 0.009 1.0 [/CIF]

KYbO2

R-3m

trigonal

KYbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent K(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. O(1) is bonded to three equivalent K(1) and three equivalent Yb(1) atoms to form a mixture of corner and edge-sharing OK3Yb3 octahedra. The corner-sharing octahedra are not tilted.

KYbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K(1)-O(1) bond lengths are 2.77 Å. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent K(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Yb(1)-O(1) bond lengths are 2.34 Å. O(1) is bonded to three equivalent K(1) and three equivalent Yb(1) atoms to form a mixture of corner and edge-sharing OK3Yb3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_KYbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.454 _cell_length_b 6.454 _cell_length_c 6.454 _cell_angle_alpha 31.497 _cell_angle_beta 31.497 _cell_angle_gamma 31.497 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYbO2 _chemical_formula_sum 'K1 Yb1 O2' _cell_volume 65.137 _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 0.000 0.000 0.000 1.0 Yb Yb1 1 0.500 0.500 0.500 1.0 O O2 1 0.231 0.231 0.231 1.0 O O3 1 0.769 0.769 0.769 1.0 [/CIF]

CePd

Cmcm

orthorhombic

CePd crystallizes in the orthorhombic Cmcm space group. Ce(1) is bonded in a 7-coordinate geometry to seven equivalent Pd(1) atoms. Pd(1) is bonded in a 7-coordinate geometry to seven equivalent Ce(1) atoms.

CePd crystallizes in the orthorhombic Cmcm space group. Ce(1) is bonded in a 7-coordinate geometry to seven equivalent Pd(1) atoms. There are a spread of Ce(1)-Pd(1) bond distances ranging from 3.04-3.16 Å. Pd(1) is bonded in a 7-coordinate geometry to seven equivalent Ce(1) atoms.

[CIF] data_CePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.880 _cell_length_b 4.549 _cell_length_c 5.900 _cell_angle_alpha 90.000 _cell_angle_beta 70.803 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CePd _chemical_formula_sum 'Ce2 Pd2' _cell_volume 98.366 _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 Ce Ce0 1 0.137 0.750 0.727 1.0 Ce Ce1 1 0.863 0.250 0.273 1.0 Pd Pd2 1 0.413 0.750 0.175 1.0 Pd Pd3 1 0.587 0.250 0.825 1.0 [/CIF]

K8Sb2Te

I-4m2

tetragonal

K8Sb2Te crystallizes in the tetragonal I-4m2 space group. K(1) is bonded in a trigonal non-coplanar geometry to one Sb(1), one Sb(2), and one Te(1) atom. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the second Sb site, Sb(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the third Sb site, Sb(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the fourth Sb site, Sb(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the second Te site, Te(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms.

K8Sb2Te crystallizes in the tetragonal I-4m2 space group. K(1) is bonded in a trigonal non-coplanar geometry to one Sb(1), one Sb(2), and one Te(1) atom. The K(1)-Sb(1) bond length is 3.56 Å. The K(1)-Sb(2) bond length is 3.56 Å. The K(1)-Te(1) bond length is 3.59 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the second Sb site, Sb(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the third Sb site, Sb(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. All Sb(1)-K(1) bond lengths are 3.56 Å. In the fourth Sb site, Sb(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. All Sb(2)-K(1) bond lengths are 3.56 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the second Te site, Te(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. All Te(1)-K(1) bond lengths are 3.59 Å.

[CIF] data_K8Sb2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.356 _cell_length_b 10.356 _cell_length_c 10.356 _cell_angle_alpha 132.010 _cell_angle_beta 132.010 _cell_angle_gamma 70.213 _symmetry_Int_Tables_number 1 _chemical_formula_structural K8Sb2Te _chemical_formula_sum 'K8 Sb2 Te1' _cell_volume 601.061 _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 0.884 0.387 0.039 1.0 K K1 1 0.613 0.652 0.497 1.0 K K2 1 0.348 0.845 0.961 1.0 K K3 1 0.155 0.116 0.503 1.0 K K4 1 0.155 0.652 0.039 1.0 K K5 1 0.884 0.845 0.497 1.0 K K6 1 0.613 0.116 0.961 1.0 K K7 1 0.348 0.387 0.503 1.0 Sb Sb8 1 0.500 0.500 0.000 1.0 Sb Sb9 1 0.250 0.750 0.500 1.0 Te Te10 1 0.000 0.000 0.000 1.0 [/CIF]

Li3Eu

P6_3/mmc

hexagonal

Li3Eu crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a 10-coordinate geometry to six equivalent Li(1) and four equivalent Eu(1) atoms. Eu(1) is bonded to twelve equivalent Li(1) atoms to form a mixture of corner and face-sharing EuLi12 cuboctahedra.

Li3Eu crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a 10-coordinate geometry to six equivalent Li(1) and four equivalent Eu(1) atoms. There are two shorter (3.02 Å) and four longer (3.21 Å) Li(1)-Li(1) bond lengths. There are two shorter (3.47 Å) and two longer (3.52 Å) Li(1)-Eu(1) bond lengths. Eu(1) is bonded to twelve equivalent Li(1) atoms to form a mixture of corner and face-sharing EuLi12 cuboctahedra.

[CIF] data_Li3Eu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.924 _cell_length_b 6.924 _cell_length_c 5.391 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Eu _chemical_formula_sum 'Li6 Eu2' _cell_volume 223.870 _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 0.145 0.290 0.250 1.0 Li Li1 1 0.710 0.855 0.250 1.0 Li Li2 1 0.145 0.855 0.250 1.0 Li Li3 1 0.855 0.710 0.750 1.0 Li Li4 1 0.290 0.145 0.750 1.0 Li Li5 1 0.855 0.145 0.750 1.0 Eu Eu6 1 0.333 0.667 0.750 1.0 Eu Eu7 1 0.667 0.333 0.250 1.0 [/CIF]

NdFe4Sb12

Im-3

cubic

NdFe4Sb12 crystallizes in the cubic Im-3 space group. Nd(1) is bonded to twelve equivalent Sb(1) atoms to form NdSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra and faces with two equivalent Nd(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. Sb(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Fe(1), and two equivalent Sb(1) atoms.

NdFe4Sb12 crystallizes in the cubic Im-3 space group. Nd(1) is bonded to twelve equivalent Sb(1) atoms to form NdSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. All Nd(1)-Sb(1) bond lengths are 3.40 Å. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra and faces with two equivalent Nd(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe(1)-Sb(1) bond lengths are 2.54 Å. Sb(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Fe(1), and two equivalent Sb(1) atoms. There is one shorter (2.96 Å) and one longer (3.02 Å) Sb(1)-Sb(1) bond length.

[CIF] data_Nd(FeSb3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.911 _cell_length_b 7.911 _cell_length_c 7.911 _cell_angle_alpha 109.472 _cell_angle_beta 109.472 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(FeSb3)4 _chemical_formula_sum 'Nd1 Fe4 Sb12' _cell_volume 381.069 _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 Nd Nd0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.500 0.500 0.500 1.0 Fe Fe2 1 0.500 0.000 0.000 1.0 Fe Fe3 1 0.000 0.500 0.000 1.0 Fe Fe4 1 0.000 0.000 0.500 1.0 Sb Sb5 1 0.503 0.838 0.665 1.0 Sb Sb6 1 0.497 0.162 0.335 1.0 Sb Sb7 1 0.162 0.665 0.827 1.0 Sb Sb8 1 0.335 0.173 0.838 1.0 Sb Sb9 1 0.838 0.665 0.503 1.0 Sb Sb10 1 0.665 0.827 0.162 1.0 Sb Sb11 1 0.838 0.335 0.173 1.0 Sb Sb12 1 0.665 0.503 0.838 1.0 Sb Sb13 1 0.335 0.497 0.162 1.0 Sb Sb14 1 0.162 0.335 0.497 1.0 Sb Sb15 1 0.827 0.162 0.665 1.0 Sb Sb16 1 0.173 0.838 0.335 1.0 [/CIF]

NaMgH4SO6F

P2_1/m

monoclinic

NaMgH4SO6F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 65°. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. S(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with three equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Na(1), one Mg(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Na(1) and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Mg(1) atoms.

NaMgH4SO6F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 65°. The Na(1)-O(4) bond length is 2.35 Å. Both Na(1)-O(1) bond lengths are 2.63 Å. Both Na(1)-O(2) bond lengths are 2.45 Å. The Na(1)-F(1) bond length is 2.26 Å. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. Both Mg(1)-O(1) bond lengths are 2.11 Å. Both Mg(1)-O(2) bond lengths are 2.10 Å. Both Mg(1)-F(1) bond lengths are 1.96 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 0.99 Å. S(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with three equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. The S(1)-O(3) bond length is 1.53 Å. The S(1)-O(4) bond length is 1.46 Å. Both S(1)-O(1) bond lengths are 1.50 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Na(1), one Mg(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Na(1) and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Mg(1) atoms.

[CIF] data_NaMgH4SO6F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.265 _cell_length_b 5.753 _cell_length_c 7.272 _cell_angle_alpha 67.554 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgH4SO6F _chemical_formula_sum 'Na2 Mg2 H8 S2 O12 F2' _cell_volume 280.900 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.635 0.801 1.0 Na Na1 1 0.750 0.365 0.199 1.0 Mg Mg2 1 0.000 0.000 0.000 1.0 Mg Mg3 1 0.500 0.000 0.000 1.0 H H4 1 0.568 0.429 0.699 1.0 H H5 1 0.932 0.429 0.699 1.0 H H6 1 0.095 0.295 0.633 1.0 H H7 1 0.405 0.295 0.633 1.0 H H8 1 0.595 0.705 0.367 1.0 H H9 1 0.905 0.705 0.367 1.0 H H10 1 0.068 0.571 0.301 1.0 H H11 1 0.432 0.571 0.301 1.0 S S12 1 0.750 0.855 0.691 1.0 S S13 1 0.250 0.145 0.309 1.0 O O14 1 0.583 0.803 0.821 1.0 O O15 1 0.917 0.803 0.821 1.0 O O16 1 0.045 0.328 0.747 1.0 O O17 1 0.455 0.328 0.747 1.0 O O18 1 0.750 0.664 0.592 1.0 O O19 1 0.250 0.889 0.459 1.0 O O20 1 0.750 0.111 0.541 1.0 O O21 1 0.250 0.336 0.408 1.0 O O22 1 0.955 0.672 0.253 1.0 O O23 1 0.545 0.672 0.253 1.0 O O24 1 0.083 0.197 0.179 1.0 O O25 1 0.417 0.197 0.179 1.0 F F26 1 0.250 0.882 0.979 1.0 F F27 1 0.750 0.118 0.021 1.0 [/CIF]

NaCaMgFe(SiO3)4

C2

monoclinic

NaCaMgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Mg(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Mg(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-58°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Mg(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one Fe(1), and one Si(2) atom.

NaCaMgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Na(1)-O(1) bond lengths are 2.55 Å. Both Na(1)-O(2) bond lengths are 2.86 Å. Both Na(1)-O(4) bond lengths are 2.40 Å. Both Na(1)-O(5) bond lengths are 2.43 Å. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Both Ca(1)-O(1) bond lengths are 2.78 Å. Both Ca(1)-O(2) bond lengths are 2.53 Å. Both Ca(1)-O(3) bond lengths are 2.36 Å. Both Ca(1)-O(6) bond lengths are 2.39 Å. Mg(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Mg(1)-O(3) bond lengths are 2.06 Å. Both Mg(1)-O(5) bond lengths are 2.13 Å. Both Mg(1)-O(6) bond lengths are 2.10 Å. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Mg(1)O6 octahedra. Both Fe(1)-O(4) bond lengths are 1.98 Å. Both Fe(1)-O(5) bond lengths are 2.02 Å. Both Fe(1)-O(6) bond lengths are 2.17 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-58°. The Si(1)-O(1) bond length is 1.68 Å. The Si(1)-O(2) bond length is 1.69 Å. The Si(1)-O(3) bond length is 1.60 Å. The Si(1)-O(5) bond length is 1.63 Å. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. The Si(2)-O(1) bond length is 1.68 Å. The Si(2)-O(2) bond length is 1.67 Å. The Si(2)-O(4) bond length is 1.61 Å. The Si(2)-O(6) bond length is 1.63 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Mg(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Mg(1), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one Fe(1), and one Si(2) atom.

[CIF] data_NaCaMgFe(SiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.339 _cell_length_b 6.659 _cell_length_c 6.660 _cell_angle_alpha 84.746 _cell_angle_beta 77.580 _cell_angle_gamma 77.578 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaMgFe(SiO3)4 _chemical_formula_sum 'Na1 Ca1 Mg1 Fe1 Si4 O12' _cell_volume 225.578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.750 0.301 0.699 1.0 Fe Fe1 1 0.750 0.899 0.101 1.0 Mg Mg2 1 0.250 0.093 0.907 1.0 Na Na3 1 0.250 0.701 0.299 1.0 O O4 1 0.499 0.337 0.368 1.0 O O5 1 0.001 0.632 0.663 1.0 O O6 1 0.505 0.664 0.641 1.0 O O7 1 0.995 0.359 0.336 1.0 O O8 1 0.184 0.113 0.612 1.0 O O9 1 0.316 0.388 0.887 1.0 O O10 1 0.809 0.892 0.386 1.0 O O11 1 0.691 0.614 0.108 1.0 O O12 1 0.369 0.033 0.196 1.0 O O13 1 0.131 0.804 0.967 1.0 O O14 1 0.649 0.969 0.800 1.0 O O15 1 0.851 0.200 0.031 1.0 Si Si16 1 0.271 0.196 0.379 1.0 Si Si17 1 0.229 0.621 0.804 1.0 Si Si18 1 0.735 0.803 0.620 1.0 Si Si19 1 0.765 0.380 0.197 1.0 [/CIF]

Rb3NpO9

C2/c

monoclinic

Rb3NpO9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. Np(1) is bonded in a distorted octahedral geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1) and two equivalent O(4) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent Rb(2), and one O(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Np(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Np(1), one O(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Np(1) atom.

Rb3NpO9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. The Rb(1)-O(1) bond length is 3.19 Å. The Rb(1)-O(2) bond length is 2.78 Å. There is one shorter (2.80 Å) and one longer (2.94 Å) Rb(1)-O(3) bond length. Both Rb(1)-O(5) bond lengths are 3.00 Å. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. Both Rb(2)-O(3) bond lengths are 3.00 Å. Both Rb(2)-O(5) bond lengths are 3.08 Å. There are two shorter (3.07 Å) and two longer (3.34 Å) Rb(2)-O(2) bond lengths. Np(1) is bonded in a distorted octahedral geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Np(1)-O(3) bond lengths are 1.89 Å. Both Np(1)-O(4) bond lengths are 2.55 Å. Both Np(1)-O(5) bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1) and two equivalent O(4) atoms. Both O(1)-O(4) bond lengths are 1.66 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent Rb(2), and one O(4) atom. The O(2)-O(4) bond length is 1.34 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Np(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Np(1), one O(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Np(1) atom.

[CIF] data_Rb3NpO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.122 _cell_length_b 8.122 _cell_length_c 7.639 _cell_angle_alpha 83.042 _cell_angle_beta 83.042 _cell_angle_gamma 85.839 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3NpO9 _chemical_formula_sum 'Rb6 Np2 O18' _cell_volume 495.649 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.576 0.772 0.067 1.0 Rb Rb1 1 0.424 0.228 0.933 1.0 Rb Rb2 1 0.228 0.424 0.433 1.0 Rb Rb3 1 0.772 0.576 0.567 1.0 Rb Rb4 1 0.966 0.034 0.750 1.0 Rb Rb5 1 0.034 0.966 0.250 1.0 Np Np6 1 0.500 0.000 0.500 1.0 Np Np7 1 0.000 0.500 0.000 1.0 O O8 1 0.398 0.602 0.750 1.0 O O9 1 0.602 0.398 0.250 1.0 O O10 1 0.739 0.192 0.044 1.0 O O11 1 0.261 0.808 0.956 1.0 O O12 1 0.808 0.261 0.456 1.0 O O13 1 0.192 0.739 0.544 1.0 O O14 1 0.316 0.116 0.615 1.0 O O15 1 0.684 0.884 0.385 1.0 O O16 1 0.884 0.684 0.885 1.0 O O17 1 0.116 0.316 0.115 1.0 O O18 1 0.648 0.271 0.427 1.0 O O19 1 0.352 0.729 0.573 1.0 O O20 1 0.729 0.352 0.073 1.0 O O21 1 0.271 0.648 0.927 1.0 O O22 1 0.602 0.976 0.711 1.0 O O23 1 0.398 0.024 0.289 1.0 O O24 1 0.024 0.398 0.789 1.0 O O25 1 0.976 0.602 0.211 1.0 [/CIF]

BaCaEuSbO6

F-43m

cubic

BaCaEuSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. 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 Eu(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Ca(1), two equivalent Eu(1), and one Sb(1) atom.

BaCaEuSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. 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 Eu(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.99 Å. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ca(1)-O(1) bond lengths are 2.24 Å. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.99 Å. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-O(1) bond lengths are 1.99 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Ca(1), two equivalent Eu(1), and one Sb(1) atom.

[CIF] data_BaCaEuSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.977 _cell_length_b 5.977 _cell_length_c 5.977 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaEuSbO6 _chemical_formula_sum 'Ba1 Ca1 Eu1 Sb1 O6' _cell_volume 150.992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.750 1.0 Ca Ca1 1 0.000 0.000 0.000 1.0 Eu Eu2 1 0.250 0.250 0.250 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 O O4 1 0.735 0.265 0.265 1.0 O O5 1 0.265 0.735 0.735 1.0 O O6 1 0.735 0.265 0.735 1.0 O O7 1 0.265 0.735 0.265 1.0 O O8 1 0.735 0.735 0.265 1.0 O O9 1 0.265 0.265 0.735 1.0 [/CIF]

Pb5F8

Cm

monoclinic

Pb5F8 crystallizes in the monoclinic Cm space group. There are ten inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one F(12), one F(2), one F(7), two equivalent F(16), and two equivalent F(6) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(7) atoms. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one F(1), one F(14), one F(4), one F(9), and two equivalent F(11) atoms. In the fourth Pb site, Pb(4) is bonded in a 7-coordinate geometry to one F(13), one F(16), one F(5), two equivalent F(2), and two equivalent F(4) atoms. In the fifth Pb site, Pb(5) is bonded in a 7-coordinate geometry to one F(10), one F(15), one F(5), two equivalent F(14), and two equivalent F(3) atoms. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to one F(13), one F(16), one F(3), and one F(8) atom. In the seventh Pb site, Pb(7) is bonded in a 7-coordinate geometry to one F(14), one F(6), one F(9), two equivalent F(10), and two equivalent F(12) atoms. In the eighth Pb site, Pb(8) is bonded in a 6-coordinate geometry to one F(2), one F(3), one F(7), one F(8), and two equivalent F(5) atoms. In the ninth Pb site, Pb(9) is bonded in a 6-coordinate geometry to one F(11), one F(12), two equivalent F(8), and two equivalent F(9) atoms. In the tenth Pb site, Pb(10) is bonded in a 4-coordinate geometry to one F(1), one F(10), one F(15), and one F(4) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded to one Pb(10), one Pb(3), and two equivalent Pb(2) atoms to form a mixture of distorted corner and edge-sharing FPb4 tetrahedra. In the second F site, F(2) is bonded to one Pb(1), one Pb(8), and two equivalent Pb(4) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the third F site, F(3) is bonded to one Pb(6), one Pb(8), and two equivalent Pb(5) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F site, F(4) is bonded to one Pb(10), one Pb(3), and two equivalent Pb(4) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F site, F(5) is bonded to one Pb(4), one Pb(5), and two equivalent Pb(8) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Pb(7) and two equivalent Pb(1) atoms. In the seventh F site, F(7) is bonded to one Pb(1), one Pb(8), and two equivalent Pb(2) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eighth F site, F(8) is bonded to one Pb(6), one Pb(8), and two equivalent Pb(9) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F site, F(9) is bonded to one Pb(3), one Pb(7), and two equivalent Pb(9) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the tenth F site, F(10) is bonded to one Pb(10), one Pb(5), and two equivalent Pb(7) atoms to form a mixture of distorted corner and edge-sharing FPb4 tetrahedra. In the eleventh F site, F(11) is bonded in a distorted trigonal non-coplanar geometry to one Pb(9) and two equivalent Pb(3) atoms. In the twelfth F site, F(12) is bonded to one Pb(1), one Pb(9), and two equivalent Pb(7) atoms to form a mixture of distorted corner and edge-sharing FPb4 tetrahedra. In the thirteenth F site, F(13) is bonded in a distorted water-like geometry to one Pb(4) and one Pb(6) atom. In the fourteenth F site, F(14) is bonded to one Pb(3), one Pb(7), and two equivalent Pb(5) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifteenth F site, F(15) is bonded in a bent 120 degrees geometry to one Pb(10) and one Pb(5) atom. In the sixteenth F site, F(16) is bonded to one Pb(4), one Pb(6), and two equivalent Pb(1) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra.

Pb5F8 crystallizes in the monoclinic Cm space group. There are ten inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one F(12), one F(2), one F(7), two equivalent F(16), and two equivalent F(6) atoms. The Pb(1)-F(12) bond length is 2.54 Å. The Pb(1)-F(2) bond length is 2.58 Å. The Pb(1)-F(7) bond length is 2.41 Å. Both Pb(1)-F(16) bond lengths are 2.60 Å. Both Pb(1)-F(6) bond lengths are 2.48 Å. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(7) atoms. Both Pb(2)-F(1) bond lengths are 2.57 Å. Both Pb(2)-F(7) bond lengths are 2.63 Å. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one F(1), one F(14), one F(4), one F(9), and two equivalent F(11) atoms. The Pb(3)-F(1) bond length is 2.43 Å. The Pb(3)-F(14) bond length is 2.55 Å. The Pb(3)-F(4) bond length is 2.56 Å. The Pb(3)-F(9) bond length is 2.49 Å. Both Pb(3)-F(11) bond lengths are 2.49 Å. In the fourth Pb site, Pb(4) is bonded in a 7-coordinate geometry to one F(13), one F(16), one F(5), two equivalent F(2), and two equivalent F(4) atoms. The Pb(4)-F(13) bond length is 2.49 Å. The Pb(4)-F(16) bond length is 2.41 Å. The Pb(4)-F(5) bond length is 2.59 Å. Both Pb(4)-F(2) bond lengths are 2.59 Å. Both Pb(4)-F(4) bond lengths are 2.57 Å. In the fifth Pb site, Pb(5) is bonded in a 7-coordinate geometry to one F(10), one F(15), one F(5), two equivalent F(14), and two equivalent F(3) atoms. The Pb(5)-F(10) bond length is 2.72 Å. The Pb(5)-F(15) bond length is 2.33 Å. The Pb(5)-F(5) bond length is 2.52 Å. Both Pb(5)-F(14) bond lengths are 2.60 Å. Both Pb(5)-F(3) bond lengths are 2.56 Å. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to one F(13), one F(16), one F(3), and one F(8) atom. The Pb(6)-F(13) bond length is 2.44 Å. The Pb(6)-F(16) bond length is 2.55 Å. The Pb(6)-F(3) bond length is 2.54 Å. The Pb(6)-F(8) bond length is 2.65 Å. In the seventh Pb site, Pb(7) is bonded in a 7-coordinate geometry to one F(14), one F(6), one F(9), two equivalent F(10), and two equivalent F(12) atoms. The Pb(7)-F(14) bond length is 2.63 Å. The Pb(7)-F(6) bond length is 2.53 Å. The Pb(7)-F(9) bond length is 2.59 Å. Both Pb(7)-F(10) bond lengths are 2.55 Å. Both Pb(7)-F(12) bond lengths are 2.55 Å. In the eighth Pb site, Pb(8) is bonded in a 6-coordinate geometry to one F(2), one F(3), one F(7), one F(8), and two equivalent F(5) atoms. The Pb(8)-F(2) bond length is 2.60 Å. The Pb(8)-F(3) bond length is 2.72 Å. The Pb(8)-F(7) bond length is 2.60 Å. The Pb(8)-F(8) bond length is 2.55 Å. Both Pb(8)-F(5) bond lengths are 2.71 Å. In the ninth Pb site, Pb(9) is bonded in a 6-coordinate geometry to one F(11), one F(12), two equivalent F(8), and two equivalent F(9) atoms. The Pb(9)-F(11) bond length is 2.49 Å. The Pb(9)-F(12) bond length is 2.77 Å. Both Pb(9)-F(8) bond lengths are 2.51 Å. Both Pb(9)-F(9) bond lengths are 2.65 Å. In the tenth Pb site, Pb(10) is bonded in a 4-coordinate geometry to one F(1), one F(10), one F(15), and one F(4) atom. The Pb(10)-F(1) bond length is 2.70 Å. The Pb(10)-F(10) bond length is 2.50 Å. The Pb(10)-F(15) bond length is 2.49 Å. The Pb(10)-F(4) bond length is 2.65 Å. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded to one Pb(10), one Pb(3), and two equivalent Pb(2) atoms to form a mixture of distorted corner and edge-sharing FPb4 tetrahedra. In the second F site, F(2) is bonded to one Pb(1), one Pb(8), and two equivalent Pb(4) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the third F site, F(3) is bonded to one Pb(6), one Pb(8), and two equivalent Pb(5) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F site, F(4) is bonded to one Pb(10), one Pb(3), and two equivalent Pb(4) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F site, F(5) is bonded to one Pb(4), one Pb(5), and two equivalent Pb(8) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Pb(7) and two equivalent Pb(1) atoms. In the seventh F site, F(7) is bonded to one Pb(1), one Pb(8), and two equivalent Pb(2) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eighth F site, F(8) is bonded to one Pb(6), one Pb(8), and two equivalent Pb(9) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F site, F(9) is bonded to one Pb(3), one Pb(7), and two equivalent Pb(9) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the tenth F site, F(10) is bonded to one Pb(10), one Pb(5), and two equivalent Pb(7) atoms to form a mixture of distorted corner and edge-sharing FPb4 tetrahedra. In the eleventh F site, F(11) is bonded in a distorted trigonal non-coplanar geometry to one Pb(9) and two equivalent Pb(3) atoms. In the twelfth F site, F(12) is bonded to one Pb(1), one Pb(9), and two equivalent Pb(7) atoms to form a mixture of distorted corner and edge-sharing FPb4 tetrahedra. In the thirteenth F site, F(13) is bonded in a distorted water-like geometry to one Pb(4) and one Pb(6) atom. In the fourteenth F site, F(14) is bonded to one Pb(3), one Pb(7), and two equivalent Pb(5) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifteenth F site, F(15) is bonded in a bent 120 degrees geometry to one Pb(10) and one Pb(5) atom. In the sixteenth F site, F(16) is bonded to one Pb(4), one Pb(6), and two equivalent Pb(1) atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra.

[CIF] data_Pb5F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.999 _cell_length_b 10.999 _cell_length_c 12.091 _cell_angle_alpha 73.587 _cell_angle_beta 73.587 _cell_angle_gamma 21.913 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb5F8 _chemical_formula_sum 'Pb10 F16' _cell_volume 522.834 _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 Pb Pb0 1 0.997 0.997 0.997 1.0 Pb Pb1 1 0.603 0.603 0.200 1.0 Pb Pb2 1 0.202 0.202 0.409 1.0 Pb Pb3 1 0.598 0.598 0.701 1.0 Pb Pb4 1 0.802 0.802 0.609 1.0 Pb Pb5 1 0.402 0.402 0.801 1.0 Pb Pb6 1 0.401 0.401 0.294 1.0 Pb Pb7 1 0.196 0.196 0.919 1.0 Pb Pb8 1 0.788 0.788 0.102 1.0 Pb Pb9 1 0.003 0.003 0.479 1.0 F F10 1 0.118 0.118 0.314 1.0 F F11 1 0.101 0.101 0.826 1.0 F F12 1 0.302 0.302 0.732 1.0 F F13 1 0.098 0.098 0.577 1.0 F F14 1 0.700 0.700 0.775 1.0 F F15 1 0.494 0.494 0.109 1.0 F F16 1 0.086 0.086 0.080 1.0 F F17 1 0.298 0.298 0.983 1.0 F F18 1 0.296 0.296 0.232 1.0 F F19 1 0.903 0.903 0.413 1.0 F F20 1 0.706 0.706 0.295 1.0 F F21 1 0.898 0.898 0.174 1.0 F F22 1 0.499 0.499 0.636 1.0 F F23 1 0.302 0.302 0.481 1.0 F F24 1 0.902 0.902 0.645 1.0 F F25 1 0.504 0.504 0.866 1.0 [/CIF]

CdCuP2O7

C2

monoclinic

CdCuP2O7 crystallizes in the monoclinic C2 space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Cd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CdO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cd(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cd(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent P(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cd(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cd(1), and one P(1) atom.

CdCuP2O7 crystallizes in the monoclinic C2 space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Both Cu(1)-O(1) bond lengths are 2.53 Å. Both Cu(1)-O(3) bond lengths are 2.05 Å. Both Cu(1)-O(4) bond lengths are 2.10 Å. Cd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CdO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Cd(1)-O(1) bond lengths are 2.16 Å. Both Cd(1)-O(3) bond lengths are 2.58 Å. Both Cd(1)-O(4) bond lengths are 2.21 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Cd(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-63°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.59 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cd(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent P(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cd(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cd(1), and one P(1) atom.

[CIF] data_CdCuP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.573 _cell_length_b 5.573 _cell_length_c 4.618 _cell_angle_alpha 79.707 _cell_angle_beta 79.707 _cell_angle_gamma 102.890 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCuP2O7 _chemical_formula_sum 'Cd1 Cu1 P2 O7' _cell_volume 133.928 _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 Cd Cd0 1 0.692 0.308 0.500 1.0 Cu Cu1 1 0.310 0.690 0.500 1.0 P P2 1 0.211 0.198 0.090 1.0 P P3 1 0.802 0.789 0.910 1.0 O O4 1 0.080 0.345 0.282 1.0 O O5 1 0.655 0.920 0.718 1.0 O O6 1 0.013 0.987 0.000 1.0 O O7 1 0.371 0.052 0.258 1.0 O O8 1 0.948 0.629 0.742 1.0 O O9 1 0.365 0.380 0.787 1.0 O O10 1 0.620 0.635 0.213 1.0 [/CIF]

Sc(VGe)5

C2/m

monoclinic

Sc(VGe)5 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 7-coordinate geometry to one Ge(1), one Ge(5), two equivalent Ge(3), and three equivalent Ge(4) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Ge(4), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the second V site, V(2) is bonded in a 7-coordinate geometry to one Ge(5), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(2), two equivalent Ge(4), and two equivalent Ge(5) atoms. In the fourth V site, V(4) is bonded in a 7-coordinate geometry to one Ge(2), one Ge(4), two equivalent Ge(3), and three equivalent Ge(5) atoms. There are five inequivalent Ge sites. In the first Ge site, Ge(5) is bonded in a 9-coordinate geometry to one Sc(1), one V(2), three equivalent V(4), and four equivalent V(3) atoms. In the second Ge site, Ge(1) is bonded in a 10-coordinate geometry to one Sc(1), two equivalent V(1), two equivalent V(2), two equivalent V(3), one Ge(1), and two equivalent Ge(2) atoms. In the third Ge site, Ge(2) is bonded in a 7-coordinate geometry to one V(4), two equivalent V(1), two equivalent V(2), two equivalent V(3), and two equivalent Ge(1) atoms. In the fourth Ge site, Ge(3) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent V(1), two equivalent V(2), two equivalent V(4), and two equivalent Ge(3) atoms. In the fifth Ge site, Ge(4) is bonded in a 9-coordinate geometry to three equivalent Sc(1), one V(1), one V(4), and four equivalent V(3) atoms.

Sc(VGe)5 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 7-coordinate geometry to one Ge(1), one Ge(5), two equivalent Ge(3), and three equivalent Ge(4) atoms. The Sc(1)-Ge(1) bond length is 2.66 Å. The Sc(1)-Ge(5) bond length is 2.74 Å. Both Sc(1)-Ge(3) bond lengths are 2.83 Å. There is one shorter (2.84 Å) and two longer (2.86 Å) Sc(1)-Ge(4) bond lengths. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Ge(4), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. The V(1)-Ge(4) bond length is 2.47 Å. Both V(1)-Ge(1) bond lengths are 2.81 Å. There is one shorter (2.44 Å) and one longer (2.63 Å) V(1)-Ge(2) bond length. Both V(1)-Ge(3) bond lengths are 2.59 Å. In the second V site, V(2) is bonded in a 7-coordinate geometry to one Ge(5), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. The V(2)-Ge(5) bond length is 2.49 Å. There is one shorter (2.48 Å) and one longer (2.59 Å) V(2)-Ge(1) bond length. Both V(2)-Ge(2) bond lengths are 2.79 Å. Both V(2)-Ge(3) bond lengths are 2.60 Å. In the third V site, V(3) is bonded in a 6-coordinate geometry to one Ge(1), one Ge(2), two equivalent Ge(4), and two equivalent Ge(5) atoms. The V(3)-Ge(1) bond length is 2.52 Å. The V(3)-Ge(2) bond length is 2.51 Å. There is one shorter (2.59 Å) and one longer (2.69 Å) V(3)-Ge(4) bond length. There is one shorter (2.58 Å) and one longer (2.64 Å) V(3)-Ge(5) bond length. In the fourth V site, V(4) is bonded in a 7-coordinate geometry to one Ge(2), one Ge(4), two equivalent Ge(3), and three equivalent Ge(5) atoms. The V(4)-Ge(2) bond length is 2.57 Å. The V(4)-Ge(4) bond length is 2.66 Å. Both V(4)-Ge(3) bond lengths are 2.84 Å. There is one shorter (2.73 Å) and two longer (2.88 Å) V(4)-Ge(5) bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge(5) is bonded in a 9-coordinate geometry to one Sc(1), one V(2), three equivalent V(4), and four equivalent V(3) atoms. In the second Ge site, Ge(1) is bonded in a 10-coordinate geometry to one Sc(1), two equivalent V(1), two equivalent V(2), two equivalent V(3), one Ge(1), and two equivalent Ge(2) atoms. The Ge(1)-Ge(1) bond length is 2.58 Å. Both Ge(1)-Ge(2) bond lengths are 2.92 Å. In the third Ge site, Ge(2) is bonded in a 7-coordinate geometry to one V(4), two equivalent V(1), two equivalent V(2), two equivalent V(3), and two equivalent Ge(1) atoms. In the fourth Ge site, Ge(3) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent V(1), two equivalent V(2), two equivalent V(4), and two equivalent Ge(3) atoms. There is one shorter (2.50 Å) and one longer (2.58 Å) Ge(3)-Ge(3) bond length. In the fifth Ge site, Ge(4) is bonded in a 9-coordinate geometry to three equivalent Sc(1), one V(1), one V(4), and four equivalent V(3) atoms.

[CIF] data_Sc(VGe)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.087 _cell_length_b 7.771 _cell_length_c 9.485 _cell_angle_alpha 65.762 _cell_angle_beta 74.445 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(VGe)5 _chemical_formula_sum 'Sc2 V10 Ge10' _cell_volume 326.801 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.357 0.745 0.286 1.0 Sc Sc1 1 0.643 0.255 0.714 1.0 V V2 1 0.064 0.322 0.872 1.0 V V3 1 0.936 0.678 0.128 1.0 V V4 1 0.435 0.190 0.130 1.0 V V5 1 0.565 0.810 0.870 1.0 V V6 1 0.942 0.691 0.619 1.0 V V7 1 0.561 0.309 0.381 1.0 V V8 1 0.058 0.309 0.381 1.0 V V9 1 0.439 0.691 0.619 1.0 V V10 1 0.144 0.030 0.712 1.0 V V11 1 0.856 0.970 0.288 1.0 Ge Ge12 1 0.434 0.522 0.132 1.0 Ge Ge13 1 0.566 0.478 0.868 1.0 Ge Ge14 1 0.068 0.665 0.865 1.0 Ge Ge15 1 0.932 0.335 0.135 1.0 Ge Ge16 1 0.246 0.000 0.000 1.0 Ge Ge17 1 0.754 0.000 0.000 1.0 Ge Ge18 1 0.211 0.408 0.579 1.0 Ge Ge19 1 0.789 0.592 0.421 1.0 Ge Ge20 1 0.286 0.992 0.428 1.0 Ge Ge21 1 0.714 0.008 0.572 1.0 [/CIF]

Ho(MnGa)6

Fmmm

orthorhombic

Ho(MnGa)6 crystallizes in the orthorhombic Fmmm space group. Ho(1) is bonded in a 20-coordinate geometry to four equivalent Mn(1), four equivalent Mn(2), four equivalent Ga(2), and eight equivalent Ga(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to two equivalent Ho(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Ga(1) atoms. In the second Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Ho(1), two equivalent Mn(1), five equivalent Mn(2), two equivalent Ga(2), and four equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded to two equivalent Ho(1), four equivalent Mn(2), two equivalent Ga(2), and four equivalent Ga(1) atoms to form a mixture of distorted face and corner-sharing GaHo2Mn4Ga6 cuboctahedra. In the second Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Ho(1), two equivalent Mn(1), four equivalent Mn(2), and two equivalent Ga(2) atoms.

Ho(MnGa)6 crystallizes in the orthorhombic Fmmm space group. Ho(1) is bonded in a 20-coordinate geometry to four equivalent Mn(1), four equivalent Mn(2), four equivalent Ga(2), and eight equivalent Ga(1) atoms. All Ho(1)-Mn(1) bond lengths are 3.36 Å. All Ho(1)-Mn(2) bond lengths are 3.17 Å. All Ho(1)-Ga(2) bond lengths are 3.41 Å. All Ho(1)-Ga(1) bond lengths are 3.23 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to two equivalent Ho(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Ga(1) atoms. Both Mn(1)-Mn(1) bond lengths are 2.41 Å. All Mn(1)-Mn(2) bond lengths are 2.69 Å. All Mn(1)-Ga(1) bond lengths are 2.47 Å. In the second Mn site, Mn(2) is bonded in a 14-coordinate geometry to one Ho(1), two equivalent Mn(1), five equivalent Mn(2), two equivalent Ga(2), and four equivalent Ga(1) atoms. There are a spread of Mn(2)-Mn(2) bond distances ranging from 2.61-3.08 Å. Both Mn(2)-Ga(2) bond lengths are 2.72 Å. There are a spread of Mn(2)-Ga(1) bond distances ranging from 2.57-2.76 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded to two equivalent Ho(1), four equivalent Mn(2), two equivalent Ga(2), and four equivalent Ga(1) atoms to form a mixture of distorted face and corner-sharing GaHo2Mn4Ga6 cuboctahedra. Both Ga(2)-Ga(2) bond lengths are 2.41 Å. All Ga(2)-Ga(1) bond lengths are 2.62 Å. In the second Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Ho(1), two equivalent Mn(1), four equivalent Mn(2), and two equivalent Ga(2) atoms.

[CIF] data_Ho(MnGa)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.942 _cell_length_b 6.825 _cell_length_c 6.710 _cell_angle_alpha 82.689 _cell_angle_beta 49.207 _cell_angle_gamma 48.104 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho(MnGa)6 _chemical_formula_sum 'Ho1 Mn6 Ga6' _cell_volume 192.974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.000 0.000 0.500 1.0 Mn Mn2 1 0.500 0.500 0.000 1.0 Mn Mn3 1 0.996 0.354 0.646 1.0 Mn Mn4 1 0.004 0.646 0.354 1.0 Mn Mn5 1 0.646 0.004 0.996 1.0 Mn Mn6 1 0.354 0.996 0.004 1.0 Ga Ga7 1 0.510 0.260 0.740 1.0 Ga Ga8 1 0.490 0.740 0.260 1.0 Ga Ga9 1 0.740 0.490 0.510 1.0 Ga Ga10 1 0.260 0.510 0.490 1.0 Ga Ga11 1 0.500 0.000 0.500 1.0 Ga Ga12 1 0.000 0.500 0.000 1.0 [/CIF]

NdPt

Pnma

orthorhombic

NdPt crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 7-coordinate geometry to seven equivalent Pt(1) atoms. Pt(1) is bonded in a 7-coordinate geometry to seven equivalent Nd(1) atoms.

NdPt crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 7-coordinate geometry to seven equivalent Pt(1) atoms. There are a spread of Nd(1)-Pt(1) bond distances ranging from 2.95-3.13 Å. Pt(1) is bonded in a 7-coordinate geometry to seven equivalent Nd(1) atoms.

[CIF] data_NdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.599 _cell_length_b 5.704 _cell_length_c 7.343 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdPt _chemical_formula_sum 'Nd4 Pt4' _cell_volume 192.655 _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 Nd Nd0 1 0.250 0.362 0.683 1.0 Nd Nd1 1 0.250 0.138 0.183 1.0 Nd Nd2 1 0.750 0.638 0.317 1.0 Nd Nd3 1 0.750 0.862 0.817 1.0 Pt Pt4 1 0.250 0.847 0.544 1.0 Pt Pt5 1 0.250 0.653 0.044 1.0 Pt Pt6 1 0.750 0.153 0.456 1.0 Pt Pt7 1 0.750 0.347 0.956 1.0 [/CIF]

NaH6TeO6F

R3

trigonal

NaH6TeO6F crystallizes in the trigonal R3 space group. Na(1) is bonded in a 7-coordinate geometry to three equivalent O(1), three equivalent O(2), and one F(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one F(1) atom. Te(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1), one H(1), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one H(2), and one Te(1) atom. F(1) is bonded in a distorted tetrahedral geometry to one Na(1) and three equivalent H(2) atoms.

NaH6TeO6F crystallizes in the trigonal R3 space group. Na(1) is bonded in a 7-coordinate geometry to three equivalent O(1), three equivalent O(2), and one F(1) atom. All Na(1)-O(1) bond lengths are 2.39 Å. All Na(1)-O(2) bond lengths are 2.66 Å. The Na(1)-F(1) bond length is 2.42 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 1.00 Å. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one F(1) atom. The H(2)-O(2) bond length is 1.03 Å. The H(2)-F(1) bond length is 1.51 Å. Te(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. All Te(1)-O(1) bond lengths are 1.95 Å. All Te(1)-O(2) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1), one H(1), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one H(2), and one Te(1) atom. F(1) is bonded in a distorted tetrahedral geometry to one Na(1) and three equivalent H(2) atoms.

[CIF] data_NaTeH6O6F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.709 _cell_length_b 5.709 _cell_length_c 5.709 _cell_angle_alpha 64.624 _cell_angle_beta 64.624 _cell_angle_gamma 64.624 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTeH6O6F _chemical_formula_sum 'Na1 Te1 H6 O6 F1' _cell_volume 144.912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.624 0.624 0.624 1.0 Te Te1 1 0.997 0.997 0.997 1.0 H H2 1 0.045 0.984 0.545 1.0 H H3 1 0.984 0.545 0.045 1.0 H H4 1 0.545 0.045 0.984 1.0 H H5 1 0.679 0.201 0.382 1.0 H H6 1 0.201 0.382 0.679 1.0 H H7 1 0.382 0.679 0.201 1.0 O O8 1 0.176 0.935 0.643 1.0 O O9 1 0.935 0.643 0.176 1.0 O O10 1 0.643 0.176 0.935 1.0 O O11 1 0.842 0.029 0.366 1.0 O O12 1 0.029 0.366 0.842 1.0 O O13 1 0.366 0.842 0.029 1.0 F F14 1 0.444 0.444 0.444 1.0 [/CIF]

Th2BiTe2

P4/mmm

tetragonal

Th2BiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2BiTe2 cluster. Th(1) is bonded in a distorted linear geometry to one Bi(1) and one Te(1) atom. Bi(1) is bonded in a distorted linear geometry to two equivalent Th(1) atoms. Te(1) is bonded in a distorted single-bond geometry to one Th(1) atom.

Th2BiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2BiTe2 cluster. Th(1) is bonded in a distorted linear geometry to one Bi(1) and one Te(1) atom. The Th(1)-Bi(1) bond length is 3.24 Å. The Th(1)-Te(1) bond length is 3.03 Å. Bi(1) is bonded in a distorted linear geometry to two equivalent Th(1) atoms. Te(1) is bonded in a distorted single-bond geometry to one Th(1) atom.

[CIF] data_Th2BiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.299 _cell_length_b 3.299 _cell_length_c 17.295 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2BiTe2 _chemical_formula_sum 'Th2 Bi1 Te2' _cell_volume 188.253 _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 Th Th0 1 0.500 0.500 0.187 1.0 Th Th1 1 0.500 0.500 0.813 1.0 Bi Bi2 1 0.500 0.500 0.000 1.0 Te Te3 1 0.500 0.500 0.638 1.0 Te Te4 1 0.500 0.500 0.362 1.0 [/CIF]

Tb2(Pt3Ge)3

C2/c

monoclinic

Tb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. Tb(1) is bonded in a 11-coordinate geometry to one Pt(1), two equivalent Pt(4), two equivalent Pt(5), three equivalent Pt(2), three equivalent Pt(3), and four equivalent Ge(1) atoms. There are five inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Tb(1) and two equivalent Ge(1) atoms. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to three equivalent Tb(1), one Ge(2), and two equivalent Ge(1) atoms. In the third Pt site, Pt(3) is bonded in a 6-coordinate geometry to three equivalent Tb(1), one Ge(2), and two equivalent Ge(1) atoms. In the fourth Pt site, Pt(4) is bonded in a 2-coordinate geometry to two equivalent Tb(1), one Ge(1), and one Ge(2) atom. In the fifth Pt site, Pt(5) is bonded in a 3-coordinate geometry to two equivalent Tb(1), one Ge(2), and two equivalent Ge(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 12-coordinate geometry to four equivalent Tb(1), one Pt(1), one Pt(4), two equivalent Pt(2), two equivalent Pt(3), and two equivalent Pt(5) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to two equivalent Pt(2), two equivalent Pt(3), two equivalent Pt(4), and two equivalent Pt(5) atoms.

Tb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. Tb(1) is bonded in a 11-coordinate geometry to one Pt(1), two equivalent Pt(4), two equivalent Pt(5), three equivalent Pt(2), three equivalent Pt(3), and four equivalent Ge(1) atoms. The Tb(1)-Pt(1) bond length is 3.15 Å. There is one shorter (3.11 Å) and one longer (3.17 Å) Tb(1)-Pt(4) bond length. Both Tb(1)-Pt(5) bond lengths are 2.98 Å. There are a spread of Tb(1)-Pt(2) bond distances ranging from 2.94-3.07 Å. There is one shorter (2.95 Å) and two longer (3.02 Å) Tb(1)-Pt(3) bond lengths. There are a spread of Tb(1)-Ge(1) bond distances ranging from 3.30-3.43 Å. There are five inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Tb(1) and two equivalent Ge(1) atoms. Both Pt(1)-Ge(1) bond lengths are 2.47 Å. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to three equivalent Tb(1), one Ge(2), and two equivalent Ge(1) atoms. The Pt(2)-Ge(2) bond length is 2.65 Å. There is one shorter (2.51 Å) and one longer (2.71 Å) Pt(2)-Ge(1) bond length. In the third Pt site, Pt(3) is bonded in a 6-coordinate geometry to three equivalent Tb(1), one Ge(2), and two equivalent Ge(1) atoms. The Pt(3)-Ge(2) bond length is 2.67 Å. There is one shorter (2.55 Å) and one longer (2.68 Å) Pt(3)-Ge(1) bond length. In the fourth Pt site, Pt(4) is bonded in a 2-coordinate geometry to two equivalent Tb(1), one Ge(1), and one Ge(2) atom. The Pt(4)-Ge(1) bond length is 2.46 Å. The Pt(4)-Ge(2) bond length is 2.49 Å. In the fifth Pt site, Pt(5) is bonded in a 3-coordinate geometry to two equivalent Tb(1), one Ge(2), and two equivalent Ge(1) atoms. The Pt(5)-Ge(2) bond length is 2.63 Å. There is one shorter (2.85 Å) and one longer (2.91 Å) Pt(5)-Ge(1) bond length. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 12-coordinate geometry to four equivalent Tb(1), one Pt(1), one Pt(4), two equivalent Pt(2), two equivalent Pt(3), and two equivalent Pt(5) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to two equivalent Pt(2), two equivalent Pt(3), two equivalent Pt(4), and two equivalent Pt(5) atoms.

[CIF] data_Tb2(GePt3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.762 _cell_length_b 7.762 _cell_length_c 10.079 _cell_angle_alpha 67.071 _cell_angle_beta 67.071 _cell_angle_gamma 60.247 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2(GePt3)3 _chemical_formula_sum 'Tb4 Ge6 Pt18' _cell_volume 470.680 _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 Tb Tb0 1 0.245 0.416 0.251 1.0 Tb Tb1 1 0.755 0.584 0.749 1.0 Tb Tb2 1 0.416 0.245 0.751 1.0 Tb Tb3 1 0.584 0.755 0.249 1.0 Ge Ge4 1 0.182 0.638 0.497 1.0 Ge Ge5 1 0.638 0.182 0.997 1.0 Ge Ge6 1 0.000 0.500 0.000 1.0 Ge Ge7 1 0.818 0.362 0.503 1.0 Ge Ge8 1 0.362 0.818 0.003 1.0 Ge Ge9 1 0.500 0.000 0.500 1.0 Pt Pt10 1 0.134 0.866 0.250 1.0 Pt Pt11 1 0.357 0.524 0.924 1.0 Pt Pt12 1 0.697 0.859 0.921 1.0 Pt Pt13 1 0.702 0.087 0.242 1.0 Pt Pt14 1 0.859 0.697 0.421 1.0 Pt Pt15 1 0.977 0.799 0.077 1.0 Pt Pt16 1 0.303 0.141 0.079 1.0 Pt Pt17 1 0.643 0.476 0.076 1.0 Pt Pt18 1 0.913 0.298 0.258 1.0 Pt Pt19 1 0.087 0.702 0.742 1.0 Pt Pt20 1 0.799 0.977 0.577 1.0 Pt Pt21 1 0.524 0.357 0.424 1.0 Pt Pt22 1 0.141 0.303 0.579 1.0 Pt Pt23 1 0.298 0.913 0.758 1.0 Pt Pt24 1 0.023 0.201 0.923 1.0 Pt Pt25 1 0.866 0.134 0.750 1.0 Pt Pt26 1 0.476 0.643 0.576 1.0 Pt Pt27 1 0.201 0.023 0.423 1.0 [/CIF]

SrMg14Ce

Amm2

orthorhombic

SrMg14Ce crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ce(1) atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg10 cuboctahedra, corners with six equivalent Sr(1)Ce2Mg10 cuboctahedra, edges with two equivalent Ce(1)Sr2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10 cuboctahedra, and faces with two equivalent Ce(1)Sr2Mg10 cuboctahedra. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent Sr(1)Ce2Mg10 cuboctahedra, corners with four equivalent Mg(1)Mg10 cuboctahedra, edges with two equivalent Mg(2)Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10 cuboctahedra, and faces with two equivalent Ce(1)Sr2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10 cuboctahedra, corners with four equivalent Ce(1)Sr2Mg10 cuboctahedra, edges with two equivalent Mg(1)Mg10 cuboctahedra, faces with two equivalent Sr(1)Ce2Mg10 cuboctahedra, and faces with two equivalent Mg(1)Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Ce(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Sr(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom. In the sixth Mg site, Mg(6) is bonded in a 10-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(5), and one Ce(1) atom. In the seventh Mg site, Mg(7) is bonded in a 10-coordinate geometry to one Sr(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(5) atoms. Ce(1) is bonded to two equivalent Sr(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10 cuboctahedra, corners with six equivalent Ce(1)Sr2Mg10 cuboctahedra, edges with two equivalent Sr(1)Ce2Mg10 cuboctahedra, faces with two equivalent Sr(1)Ce2Mg10 cuboctahedra, and faces with two equivalent Mg(1)Mg10 cuboctahedra.

SrMg14Ce crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ce(1) atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg10 cuboctahedra, corners with six equivalent Sr(1)Ce2Mg10 cuboctahedra, edges with two equivalent Ce(1)Sr2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10 cuboctahedra, and faces with two equivalent Ce(1)Sr2Mg10 cuboctahedra. Both Sr(1)-Mg(7) bond lengths are 3.39 Å. There are two shorter (3.27 Å) and two longer (3.35 Å) Sr(1)-Mg(3) bond lengths. All Sr(1)-Mg(5) bond lengths are 3.45 Å. Both Sr(1)-Ce(1) bond lengths are 3.53 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent Sr(1)Ce2Mg10 cuboctahedra, corners with four equivalent Mg(1)Mg10 cuboctahedra, edges with two equivalent Mg(2)Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10 cuboctahedra, and faces with two equivalent Ce(1)Sr2Mg10 cuboctahedra. Both Mg(1)-Mg(6) bond lengths are 3.28 Å. There are two shorter (3.28 Å) and two longer (3.34 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.23 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10 cuboctahedra, corners with four equivalent Ce(1)Sr2Mg10 cuboctahedra, edges with two equivalent Mg(1)Mg10 cuboctahedra, faces with two equivalent Sr(1)Ce2Mg10 cuboctahedra, and faces with two equivalent Mg(1)Mg10 cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.25 Å. All Mg(2)-Mg(4) bond lengths are 3.31 Å. All Mg(2)-Mg(5) bond lengths are 3.27 Å. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Ce(1) atoms. Both Mg(3)-Mg(5) bond lengths are 3.37 Å. Both Mg(3)-Mg(6) bond lengths are 3.32 Å. Both Mg(3)-Mg(7) bond lengths are 3.39 Å. There is one shorter (3.25 Å) and one longer (3.36 Å) Mg(3)-Ce(1) bond length. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms. There is one shorter (3.51 Å) and one longer (3.56 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.18 Å. Both Mg(4)-Mg(6) bond lengths are 3.33 Å. Both Mg(4)-Mg(7) bond lengths are 3.27 Å. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Sr(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Ce(1) atom. The Mg(5)-Mg(5) bond length is 3.45 Å. Both Mg(5)-Mg(6) bond lengths are 3.31 Å. There is one shorter (3.23 Å) and one longer (3.39 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Ce(1) bond length is 3.39 Å. In the sixth Mg site, Mg(6) is bonded in a 10-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(5), and one Ce(1) atom. The Mg(6)-Ce(1) bond length is 3.33 Å. In the seventh Mg site, Mg(7) is bonded in a 10-coordinate geometry to one Sr(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(5) atoms. Ce(1) is bonded to two equivalent Sr(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10 cuboctahedra, corners with six equivalent Ce(1)Sr2Mg10 cuboctahedra, edges with two equivalent Sr(1)Ce2Mg10 cuboctahedra, faces with two equivalent Sr(1)Ce2Mg10 cuboctahedra, and faces with two equivalent Mg(1)Mg10 cuboctahedra.

[CIF] data_SrCeMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.617 _cell_length_b 6.617 _cell_length_c 10.728 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 115.444 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCeMg14 _chemical_formula_sum 'Sr1 Ce1 Mg14' _cell_volume 424.195 _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 0.337 0.663 0.500 1.0 Ce Ce1 1 0.841 0.159 0.500 1.0 Mg Mg2 1 0.833 0.167 0.000 1.0 Mg Mg3 1 0.334 0.666 0.000 1.0 Mg Mg4 1 0.337 0.169 0.500 1.0 Mg Mg5 1 0.336 0.167 0.000 1.0 Mg Mg6 1 0.831 0.663 0.500 1.0 Mg Mg7 1 0.833 0.664 0.000 1.0 Mg Mg8 1 0.161 0.327 0.239 1.0 Mg Mg9 1 0.161 0.327 0.761 1.0 Mg Mg10 1 0.673 0.839 0.239 1.0 Mg Mg11 1 0.673 0.839 0.761 1.0 Mg Mg12 1 0.665 0.335 0.250 1.0 Mg Mg13 1 0.665 0.335 0.750 1.0 Mg Mg14 1 0.161 0.839 0.244 1.0 Mg Mg15 1 0.161 0.839 0.756 1.0 [/CIF]

NaClO2

C2/c

monoclinic

NaClO2 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. O(1) is bonded in a distorted see-saw-like geometry to three equivalent Na(1) and one Cl(1) atom. Cl(1) is bonded in a water-like geometry to two equivalent O(1) atoms.

NaClO2 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are a spread of Na(1)-O(1) bond distances ranging from 2.44-2.58 Å. O(1) is bonded in a distorted see-saw-like geometry to three equivalent Na(1) and one Cl(1) atom. The O(1)-Cl(1) bond length is 1.59 Å. Cl(1) is bonded in a water-like geometry to two equivalent O(1) atoms.

[CIF] data_NaClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.676 _cell_length_b 4.676 _cell_length_c 6.538 _cell_angle_alpha 71.559 _cell_angle_beta 71.559 _cell_angle_gamma 89.606 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaClO2 _chemical_formula_sum 'Na2 Cl2 O4' _cell_volume 127.941 _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 0.633 0.367 0.250 1.0 Na Na1 1 0.367 0.633 0.750 1.0 Cl Cl2 1 0.844 0.156 0.750 1.0 Cl Cl3 1 0.156 0.844 0.250 1.0 O O4 1 0.569 0.159 0.656 1.0 O O5 1 0.841 0.431 0.844 1.0 O O6 1 0.431 0.841 0.344 1.0 O O7 1 0.159 0.569 0.156 1.0 [/CIF]

LiMn9CdO10

P1

triclinic

LiMn9CdO10 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Mn(7), one O(10), one O(2), one O(4), and one O(7) atom. There are nine inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the seventh Mn site, Mn(7) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(10), one O(4), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Cd(1) is bonded in a 3-coordinate geometry to one O(1), one O(6), one O(7), and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), one Mn(3), one Mn(5), one Mn(6), one Mn(9), and one Cd(1) atom to form OMn5Cd octahedra that share corners with two equivalent O(8)Mn5Cd octahedra, corners with two equivalent O(9)Mn6 octahedra, edges with two equivalent O(6)Mn5Cd octahedra, edges with two equivalent O(8)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(5)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Mn(1), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and one Mn(8) atom. In the third O site, O(3) is bonded to one Mn(1), one Mn(2), one Mn(3), one Mn(5), one Mn(6), and one Mn(8) atom to form OMn6 octahedra that share corners with two equivalent O(6)Mn5Cd octahedra, corners with two equivalent O(5)Mn6 octahedra, edges with two equivalent O(1)Mn5Cd octahedra, edges with two equivalent O(8)Mn5Cd octahedra, edges with two equivalent O(5)Mn6 octahedra, and edges with two equivalent O(9)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Mn(1), one Mn(4), one Mn(7), one Mn(8), and one Mn(9) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(2), one Mn(3), one Mn(5), one Mn(6), and one Mn(8) atom to form OMn6 octahedra that share corners with two equivalent O(3)Mn6 octahedra, an edgeedge with one O(6)Mn5Cd octahedra, edges with two equivalent O(1)Mn5Cd octahedra, edges with two equivalent O(8)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(9)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the sixth O site, O(6) is bonded to one Mn(2), one Mn(3), one Mn(4), one Mn(7), one Mn(9), and one Cd(1) atom to form OMn5Cd octahedra that share corners with two equivalent O(3)Mn6 octahedra, an edgeedge with one O(5)Mn6 octahedra, an edgeedge with one O(9)Mn6 octahedra, edges with two equivalent O(1)Mn5Cd octahedra, and edges with two equivalent O(8)Mn5Cd octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Mn(2), one Mn(3), one Mn(4), one Mn(7), one Mn(9), and one Cd(1) atom. In the eighth O site, O(8) is bonded to one Mn(2), one Mn(3), one Mn(5), one Mn(6), one Mn(9), and one Cd(1) atom to form OMn5Cd octahedra that share corners with two equivalent O(1)Mn5Cd octahedra, an edgeedge with one O(9)Mn6 octahedra, edges with two equivalent O(1)Mn5Cd octahedra, edges with two equivalent O(6)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(5)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the ninth O site, O(9) is bonded to one Mn(1), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and one Mn(8) atom to form OMn6 octahedra that share corners with two equivalent O(1)Mn5Cd octahedra, an edgeedge with one O(6)Mn5Cd octahedra, an edgeedge with one O(8)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(5)Mn6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(1), one Mn(1), one Mn(4), one Mn(7), one Mn(8), and one Mn(9) atom.

LiMn9CdO10 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Mn(7), one O(10), one O(2), one O(4), and one O(7) atom. The Li(1)-Mn(1) bond length is 2.31 Å. The Li(1)-Mn(4) bond length is 2.34 Å. The Li(1)-Mn(7) bond length is 2.34 Å. The Li(1)-O(10) bond length is 1.91 Å. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(4) bond length is 1.91 Å. The Li(1)-O(7) bond length is 1.96 Å. There are nine inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. The Mn(1)-O(10) bond length is 2.39 Å. The Mn(1)-O(2) bond length is 2.34 Å. The Mn(1)-O(3) bond length is 2.17 Å. The Mn(1)-O(4) bond length is 2.40 Å. The Mn(1)-O(5) bond length is 2.18 Å. The Mn(1)-O(9) bond length is 2.21 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. The Mn(2)-O(1) bond length is 2.31 Å. The Mn(2)-O(3) bond length is 2.21 Å. The Mn(2)-O(5) bond length is 2.24 Å. The Mn(2)-O(6) bond length is 2.34 Å. The Mn(2)-O(7) bond length is 2.51 Å. The Mn(2)-O(8) bond length is 2.33 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Mn(3)-O(1) bond length is 2.33 Å. The Mn(3)-O(3) bond length is 2.29 Å. The Mn(3)-O(5) bond length is 2.37 Å. The Mn(3)-O(6) bond length is 2.32 Å. The Mn(3)-O(7) bond length is 2.36 Å. The Mn(3)-O(8) bond length is 2.28 Å. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. The Mn(4)-O(10) bond length is 2.16 Å. The Mn(4)-O(2) bond length is 2.41 Å. The Mn(4)-O(4) bond length is 2.46 Å. The Mn(4)-O(6) bond length is 2.29 Å. The Mn(4)-O(7) bond length is 2.35 Å. The Mn(4)-O(9) bond length is 2.22 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. The Mn(5)-O(1) bond length is 2.14 Å. The Mn(5)-O(2) bond length is 2.31 Å. The Mn(5)-O(3) bond length is 2.35 Å. The Mn(5)-O(5) bond length is 2.36 Å. The Mn(5)-O(8) bond length is 2.16 Å. The Mn(5)-O(9) bond length is 2.29 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. The Mn(6)-O(1) bond length is 2.30 Å. The Mn(6)-O(2) bond length is 2.30 Å. The Mn(6)-O(3) bond length is 2.27 Å. The Mn(6)-O(5) bond length is 2.24 Å. The Mn(6)-O(8) bond length is 2.39 Å. The Mn(6)-O(9) bond length is 2.27 Å. In the seventh Mn site, Mn(7) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. The Mn(7)-O(10) bond length is 2.48 Å. The Mn(7)-O(2) bond length is 2.38 Å. The Mn(7)-O(4) bond length is 2.16 Å. The Mn(7)-O(6) bond length is 2.30 Å. The Mn(7)-O(7) bond length is 2.34 Å. The Mn(7)-O(9) bond length is 2.23 Å. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. The Mn(8)-O(10) bond length is 2.18 Å. The Mn(8)-O(2) bond length is 2.38 Å. The Mn(8)-O(3) bond length is 2.39 Å. The Mn(8)-O(4) bond length is 2.17 Å. The Mn(8)-O(5) bond length is 2.33 Å. The Mn(8)-O(9) bond length is 2.33 Å. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(10), one O(4), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. The Mn(9)-O(1) bond length is 2.40 Å. The Mn(9)-O(10) bond length is 2.47 Å. The Mn(9)-O(4) bond length is 2.51 Å. The Mn(9)-O(6) bond length is 2.12 Å. The Mn(9)-O(7) bond length is 2.15 Å. The Mn(9)-O(8) bond length is 2.38 Å. Cd(1) is bonded in a 3-coordinate geometry to one O(1), one O(6), one O(7), and one O(8) atom. The Cd(1)-O(1) bond length is 2.28 Å. The Cd(1)-O(6) bond length is 2.35 Å. The Cd(1)-O(7) bond length is 2.69 Å. The Cd(1)-O(8) bond length is 2.27 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), one Mn(3), one Mn(5), one Mn(6), one Mn(9), and one Cd(1) atom to form OMn5Cd octahedra that share corners with two equivalent O(8)Mn5Cd octahedra, corners with two equivalent O(9)Mn6 octahedra, edges with two equivalent O(6)Mn5Cd octahedra, edges with two equivalent O(8)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(5)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Mn(1), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and one Mn(8) atom. In the third O site, O(3) is bonded to one Mn(1), one Mn(2), one Mn(3), one Mn(5), one Mn(6), and one Mn(8) atom to form OMn6 octahedra that share corners with two equivalent O(6)Mn5Cd octahedra, corners with two equivalent O(5)Mn6 octahedra, edges with two equivalent O(1)Mn5Cd octahedra, edges with two equivalent O(8)Mn5Cd octahedra, edges with two equivalent O(5)Mn6 octahedra, and edges with two equivalent O(9)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Mn(1), one Mn(4), one Mn(7), one Mn(8), and one Mn(9) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(2), one Mn(3), one Mn(5), one Mn(6), and one Mn(8) atom to form OMn6 octahedra that share corners with two equivalent O(3)Mn6 octahedra, an edgeedge with one O(6)Mn5Cd octahedra, edges with two equivalent O(1)Mn5Cd octahedra, edges with two equivalent O(8)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(9)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the sixth O site, O(6) is bonded to one Mn(2), one Mn(3), one Mn(4), one Mn(7), one Mn(9), and one Cd(1) atom to form OMn5Cd octahedra that share corners with two equivalent O(3)Mn6 octahedra, an edgeedge with one O(5)Mn6 octahedra, an edgeedge with one O(9)Mn6 octahedra, edges with two equivalent O(1)Mn5Cd octahedra, and edges with two equivalent O(8)Mn5Cd octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Mn(2), one Mn(3), one Mn(4), one Mn(7), one Mn(9), and one Cd(1) atom. In the eighth O site, O(8) is bonded to one Mn(2), one Mn(3), one Mn(5), one Mn(6), one Mn(9), and one Cd(1) atom to form OMn5Cd octahedra that share corners with two equivalent O(1)Mn5Cd octahedra, an edgeedge with one O(9)Mn6 octahedra, edges with two equivalent O(1)Mn5Cd octahedra, edges with two equivalent O(6)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(5)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the ninth O site, O(9) is bonded to one Mn(1), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and one Mn(8) atom to form OMn6 octahedra that share corners with two equivalent O(1)Mn5Cd octahedra, an edgeedge with one O(6)Mn5Cd octahedra, an edgeedge with one O(8)Mn5Cd octahedra, edges with two equivalent O(3)Mn6 octahedra, and edges with two equivalent O(5)Mn6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(1), one Mn(1), one Mn(4), one Mn(7), one Mn(8), and one Mn(9) atom.

[CIF] data_LiMn9CdO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.642 _cell_length_b 8.789 _cell_length_c 5.646 _cell_angle_alpha 70.245 _cell_angle_beta 109.290 _cell_angle_gamma 96.650 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn9CdO10 _chemical_formula_sum 'Li1 Mn9 Cd1 O10' _cell_volume 248.710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.615 0.609 0.079 1.0 Mn Mn1 1 0.494 0.362 0.324 1.0 Mn Mn2 1 0.991 0.006 0.003 1.0 Mn Mn3 1 0.497 0.993 0.520 1.0 Mn Mn4 1 0.053 0.599 0.196 1.0 Mn Mn5 1 0.993 0.208 0.398 1.0 Mn Mn6 1 0.501 0.211 0.904 1.0 Mn Mn7 1 0.506 0.597 0.647 1.0 Mn Mn8 1 0.005 0.400 0.797 1.0 Mn Mn9 1 0.999 0.800 0.602 1.0 Cd Cd10 1 0.482 0.848 0.096 1.0 O O11 1 0.759 0.025 0.262 1.0 O O12 1 0.746 0.409 0.049 1.0 O O13 1 0.743 0.190 0.667 1.0 O O14 1 0.762 0.573 0.450 1.0 O O15 1 0.248 0.193 0.147 1.0 O O16 1 0.227 0.802 0.369 1.0 O O17 1 0.762 0.780 0.841 1.0 O O18 1 0.226 0.022 0.724 1.0 O O19 1 0.256 0.398 0.544 1.0 O O20 1 0.262 0.575 0.951 1.0 [/CIF]

Th2Au3Al4Si2

Cmmm

orthorhombic

Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 14-coordinate geometry to four equivalent Au(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Si(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Al(1), two equivalent Al(2), and one Si(1) atom. In the second Au site, Au(2) is bonded in a body-centered cubic geometry to four equivalent Al(1) and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. Si(1) is bonded in a distorted single-bond geometry to six equivalent Th(1) and one Au(1) atom.

Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 14-coordinate geometry to four equivalent Au(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Si(1) atoms. All Th(1)-Au(1) bond lengths are 3.32 Å. Both Th(1)-Al(1) bond lengths are 3.49 Å. Both Th(1)-Al(2) bond lengths are 3.48 Å. There are two shorter (3.11 Å) and four longer (3.25 Å) Th(1)-Si(1) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Al(1), two equivalent Al(2), and one Si(1) atom. Both Au(1)-Al(1) bond lengths are 2.57 Å. Both Au(1)-Al(2) bond lengths are 2.59 Å. The Au(1)-Si(1) bond length is 2.46 Å. In the second Au site, Au(2) is bonded in a body-centered cubic geometry to four equivalent Al(1) and four equivalent Al(2) atoms. All Au(2)-Al(1) bond lengths are 2.63 Å. All Au(2)-Al(2) bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. Si(1) is bonded in a distorted single-bond geometry to six equivalent Th(1) and one Au(1) atom.

[CIF] data_Th2Al4Si2Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.074 _cell_length_b 12.074 _cell_length_c 4.287 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 159.376 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2Al4Si2Au3 _chemical_formula_sum 'Th2 Al4 Si2 Au3' _cell_volume 220.097 _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 Th Th0 1 0.822 0.178 0.000 1.0 Th Th1 1 0.178 0.822 0.000 1.0 Al Al2 1 0.563 0.437 0.000 1.0 Al Al3 1 0.437 0.563 0.000 1.0 Al Al4 1 0.937 0.063 0.500 1.0 Al Al5 1 0.063 0.937 0.500 1.0 Si Si6 1 0.727 0.273 0.500 1.0 Si Si7 1 0.273 0.727 0.500 1.0 Au Au8 1 0.623 0.377 0.500 1.0 Au Au9 1 0.377 0.623 0.500 1.0 Au Au10 1 0.000 0.000 0.000 1.0 [/CIF]

MgTiZn(BiO3)2

Amm2

orthorhombic

MgTiZn(BiO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Ti(1)O4 tetrahedra and an edgeedge with one Ti(1)O4 tetrahedra. Ti(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form TiO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and an edgeedge with one Mg(1)O4 tetrahedra. Zn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Bi(1) is bonded in a 2-coordinate geometry to two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Mg(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one Zn(1) atom.

MgTiZn(BiO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Ti(1)O4 tetrahedra and an edgeedge with one Ti(1)O4 tetrahedra. Both Mg(1)-O(2) bond lengths are 1.93 Å. Both Mg(1)-O(3) bond lengths are 2.02 Å. Ti(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form TiO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and an edgeedge with one Mg(1)O4 tetrahedra. Both Ti(1)-O(2) bond lengths are 1.81 Å. Both Ti(1)-O(3) bond lengths are 1.87 Å. Zn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 1.96 Å. Both Zn(1)-O(3) bond lengths are 2.02 Å. Bi(1) is bonded in a 2-coordinate geometry to two equivalent O(1) atoms. Both Bi(1)-O(1) bond lengths are 2.23 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Mg(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one Zn(1) atom.

[CIF] data_MgTiZn(BiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.646 _cell_length_b 5.646 _cell_length_c 6.638 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 110.636 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiZn(BiO3)2 _chemical_formula_sum 'Mg1 Ti1 Zn1 Bi2 O6' _cell_volume 197.993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.667 0.333 0.000 1.0 Ti Ti1 1 0.367 0.633 0.000 1.0 Zn Zn2 1 0.454 0.546 0.500 1.0 Bi Bi3 1 0.025 0.975 0.719 1.0 Bi Bi4 1 0.025 0.975 0.281 1.0 O O5 1 0.111 0.294 0.500 1.0 O O6 1 0.706 0.889 0.500 1.0 O O7 1 0.026 0.522 0.000 1.0 O O8 1 0.478 0.974 0.000 1.0 O O9 1 0.506 0.494 0.796 1.0 O O10 1 0.506 0.494 0.204 1.0 [/CIF]

(N2)2(GeF6)2O2

Fm-3m

cubic

(N2)2(GeF6)2O2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms, four water atoms, and four GeF6 clusters. In each GeF6 cluster, Ge(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. F(1) is bonded in a single-bond geometry to one Ge(1) atom.

(N2)2(GeF6)2O2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms, four water atoms, and four GeF6 clusters. In each GeF6 cluster, Ge(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. All Ge(1)-F(1) bond lengths are 1.84 Å. F(1) is bonded in a single-bond geometry to one Ge(1) atom.

[CIF] data_GeN2OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.797 _cell_length_b 5.797 _cell_length_c 5.797 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeN2OF6 _chemical_formula_sum 'Ge1 N2 O1 F6' _cell_volume 137.720 _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 Ge Ge0 1 0.500 0.500 0.500 1.0 N N1 1 0.750 0.750 0.750 1.0 N N2 1 0.250 0.250 0.250 1.0 O O3 1 0.000 0.000 0.000 1.0 F F4 1 0.276 0.724 0.724 1.0 F F5 1 0.276 0.276 0.724 1.0 F F6 1 0.724 0.276 0.724 1.0 F F7 1 0.724 0.724 0.276 1.0 F F8 1 0.276 0.724 0.276 1.0 F F9 1 0.724 0.276 0.276 1.0 [/CIF]

Ag(AgF4)2

P2_1/c

monoclinic

Ag(AgF4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. In the second Ag site, Ag(2) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ag(1) and one Ag(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Ag(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Ag(1) and one Ag(2) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ag(1) and one Ag(2) atom.

Ag(AgF4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. The Ag(1)-F(1) bond length is 1.96 Å. The Ag(1)-F(2) bond length is 1.93 Å. The Ag(1)-F(3) bond length is 1.96 Å. The Ag(1)-F(4) bond length is 1.92 Å. In the second Ag site, Ag(2) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. Both Ag(2)-F(1) bond lengths are 2.07 Å. Both Ag(2)-F(3) bond lengths are 2.13 Å. Both Ag(2)-F(4) bond lengths are 2.46 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ag(1) and one Ag(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Ag(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Ag(1) and one Ag(2) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ag(1) and one Ag(2) atom.

[CIF] data_Ag3F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.906 _cell_length_b 5.430 _cell_length_c 11.112 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 96.298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3F8 _chemical_formula_sum 'Ag6 F16' _cell_volume 294.266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.275 0.024 0.685 1.0 Ag Ag1 1 0.725 0.976 0.315 1.0 Ag Ag2 1 0.225 0.476 0.185 1.0 Ag Ag3 1 0.775 0.524 0.815 1.0 Ag Ag4 1 0.500 0.000 0.000 1.0 Ag Ag5 1 0.000 0.500 0.500 1.0 F F6 1 0.203 0.168 0.092 1.0 F F7 1 0.213 0.767 0.283 1.0 F F8 1 0.797 0.832 0.908 1.0 F F9 1 0.703 0.668 0.408 1.0 F F10 1 0.748 0.161 0.466 1.0 F F11 1 0.794 0.712 0.668 1.0 F F12 1 0.206 0.288 0.332 1.0 F F13 1 0.787 0.233 0.717 1.0 F F14 1 0.294 0.212 0.832 1.0 F F15 1 0.713 0.267 0.217 1.0 F F16 1 0.752 0.339 0.966 1.0 F F17 1 0.252 0.839 0.534 1.0 F F18 1 0.287 0.733 0.783 1.0 F F19 1 0.248 0.661 0.034 1.0 F F20 1 0.297 0.332 0.592 1.0 F F21 1 0.706 0.788 0.168 1.0 [/CIF]

CaPrHfCrO6

F-43m

cubic

CaPrHfCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. Pr(1) is bonded to twelve equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with twelve equivalent Pr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Pr(1), one Hf(1), and one Cr(1) atom.

CaPrHfCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.83 Å. Pr(1) is bonded to twelve equivalent O(1) atoms to form PrO12 cuboctahedra that share corners with twelve equivalent Pr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. All Pr(1)-O(1) bond lengths are 2.83 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.03 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cr(1)-O(1) bond lengths are 1.96 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Pr(1), one Hf(1), and one Cr(1) atom.

[CIF] data_CaPrHfCrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.651 _cell_length_b 5.651 _cell_length_c 5.651 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPrHfCrO6 _chemical_formula_sum 'Ca1 Pr1 Hf1 Cr1 O6' _cell_volume 127.616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.250 0.250 0.250 1.0 Pr Pr1 1 0.750 0.750 0.750 1.0 Hf Hf2 1 0.500 0.500 0.500 1.0 Cr Cr3 1 0.000 0.000 0.000 1.0 O O4 1 0.754 0.246 0.246 1.0 O O5 1 0.246 0.754 0.754 1.0 O O6 1 0.754 0.246 0.754 1.0 O O7 1 0.246 0.754 0.246 1.0 O O8 1 0.754 0.754 0.246 1.0 O O9 1 0.246 0.246 0.754 1.0 [/CIF]

LiVSn3(PO4)6

R3

trigonal

LiVSn3(PO4)6 crystallizes in the trigonal R3 space group. Li(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(6) atoms. V(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Sn site, Sn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Sn site, Sn(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form SnO6 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(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(1) atom.

LiVSn3(PO4)6 crystallizes in the trigonal R3 space group. Li(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(6) atoms. All Li(1)-O(2) bond lengths are 2.46 Å. All Li(1)-O(6) bond lengths are 2.48 Å. V(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All V(1)-O(4) bond lengths are 1.88 Å. All V(1)-O(6) bond lengths are 1.92 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Sn(1)-O(2) bond lengths are 2.06 Å. All Sn(1)-O(5) bond lengths are 2.01 Å. In the second Sn site, Sn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Sn(2)-O(1) bond lengths are 2.08 Å. All Sn(2)-O(3) bond lengths are 2.06 Å. In the third Sn site, Sn(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Sn(3)-O(7) bond lengths are 2.02 Å. All Sn(3)-O(8) bond lengths are 2.03 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and a cornercorner with one Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.52 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(1) atom.

[CIF] data_LiVSn3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.905 _cell_length_b 8.905 _cell_length_c 8.905 _cell_angle_alpha 58.577 _cell_angle_beta 58.577 _cell_angle_gamma 58.577 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVSn3(PO4)6 _chemical_formula_sum 'Li1 V1 Sn3 P6 O24' _cell_volume 483.144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 V V1 1 0.145 0.145 0.145 1.0 Sn Sn2 1 0.854 0.854 0.854 1.0 Sn Sn3 1 0.641 0.641 0.641 1.0 Sn Sn4 1 0.358 0.358 0.358 1.0 P P5 1 0.248 0.537 0.964 1.0 P P6 1 0.964 0.248 0.537 1.0 P P7 1 0.537 0.964 0.248 1.0 P P8 1 0.453 0.039 0.757 1.0 P P9 1 0.039 0.757 0.453 1.0 P P10 1 0.757 0.453 0.039 1.0 O O11 1 0.737 0.475 0.867 1.0 O O12 1 0.475 0.867 0.737 1.0 O O13 1 0.080 0.723 0.940 1.0 O O14 1 0.867 0.737 0.475 1.0 O O15 1 0.420 0.544 0.786 1.0 O O16 1 0.201 0.368 0.009 1.0 O O17 1 0.940 0.080 0.723 1.0 O O18 1 0.786 0.420 0.544 1.0 O O19 1 0.544 0.786 0.420 1.0 O O20 1 0.619 0.014 0.789 1.0 O O21 1 0.271 0.068 0.932 1.0 O O22 1 0.014 0.789 0.619 1.0 O O23 1 0.009 0.201 0.368 1.0 O O24 1 0.723 0.940 0.080 1.0 O O25 1 0.368 0.009 0.201 1.0 O O26 1 0.426 0.220 0.592 1.0 O O27 1 0.220 0.592 0.426 1.0 O O28 1 0.068 0.932 0.271 1.0 O O29 1 0.789 0.619 0.014 1.0 O O30 1 0.592 0.426 0.220 1.0 O O31 1 0.129 0.279 0.514 1.0 O O32 1 0.932 0.271 0.068 1.0 O O33 1 0.514 0.129 0.279 1.0 O O34 1 0.279 0.514 0.129 1.0 [/CIF]

SmRe3

Fm-3m

cubic

SmRe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a distorted body-centered cubic geometry to six equivalent Re(2) and eight equivalent Re(1) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Sm(1) and four equivalent Re(2) atoms to form a mixture of distorted edge, corner, and face-sharing ReSm4Re4 tetrahedra. In the second Re site, Re(2) is bonded in a 14-coordinate geometry to six equivalent Sm(1) and eight equivalent Re(1) atoms.

SmRe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a distorted body-centered cubic geometry to six equivalent Re(2) and eight equivalent Re(1) atoms. All Sm(1)-Re(2) bond lengths are 3.27 Å. All Sm(1)-Re(1) bond lengths are 2.83 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Sm(1) and four equivalent Re(2) atoms to form a mixture of distorted edge, corner, and face-sharing ReSm4Re4 tetrahedra. All Re(1)-Re(2) bond lengths are 2.83 Å. In the second Re site, Re(2) is bonded in a 14-coordinate geometry to six equivalent Sm(1) and eight equivalent Re(1) atoms.

[CIF] data_SmRe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.620 _cell_length_b 4.620 _cell_length_c 4.620 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmRe3 _chemical_formula_sum 'Sm1 Re3' _cell_volume 69.738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.000 0.000 0.000 1.0 Re Re1 1 0.250 0.250 0.250 1.0 Re Re2 1 0.750 0.750 0.750 1.0 Re Re3 1 0.500 0.500 0.500 1.0 [/CIF]

ZrBiO4

I4_1/a

tetragonal

ZrBiO4 crystallizes in the tetragonal I4_1/a space group. Zr(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. O(1) is bonded to two equivalent Zr(1) and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OZr2Bi2 tetrahedra.

ZrBiO4 crystallizes in the tetragonal I4_1/a space group. Zr(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr(1)-O(1) bond lengths. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi(1)-O(1) bond lengths. O(1) is bonded to two equivalent Zr(1) and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing OZr2Bi2 tetrahedra.

[CIF] data_ZrBiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.598 _cell_length_b 6.598 _cell_length_c 6.598 _cell_angle_alpha 132.391 _cell_angle_beta 132.391 _cell_angle_gamma 69.612 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBiO4 _chemical_formula_sum 'Zr2 Bi2 O8' _cell_volume 153.691 _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 Zr Zr0 1 0.750 0.250 0.500 1.0 Zr Zr1 1 0.000 0.000 0.000 1.0 Bi Bi2 1 0.250 0.750 0.500 1.0 Bi Bi3 1 0.500 0.500 0.000 1.0 O O4 1 0.616 0.587 0.494 1.0 O O5 1 0.093 0.122 0.506 1.0 O O6 1 0.878 0.384 0.971 1.0 O O7 1 0.413 0.907 0.029 1.0 O O8 1 0.337 0.343 0.471 1.0 O O9 1 0.872 0.866 0.529 1.0 O O10 1 0.657 0.128 0.994 1.0 O O11 1 0.134 0.663 0.006 1.0 [/CIF]

Mg14LaBO16

Pmmm

orthorhombic

Mg14LaBO16 crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent La(1)O6 octahedra; edges with four equivalent Mg(4)O6 octahedra; edges with four Mg(5,5)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra; corners with four equivalent Mg(3)O6 octahedra; edges with two Mg(5,5)O6 octahedra; edges with two equivalent Mg(6)O6 octahedra; edges with two equivalent La(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra; corners with four Mg(5,5)O6 octahedra; edges with two equivalent Mg(1)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent La(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the seventh Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra; corners with four Mg(5,5)O6 octahedra; edges with two equivalent Mg(1)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent La(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eighth Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one La(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. La(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form LaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent La(1)O6 octahedra; edges with four equivalent Mg(3)O6 octahedra; edges with four Mg(5,5)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in a distorted square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one La(1) atom to form OLaMg5 octahedra that share corners with four equivalent O(1)LaMg5 octahedra, corners with two equivalent O(2)Mg5 square pyramids, edges with two equivalent O(4)La2Mg4 octahedra, edges with two equivalent O(8)LaMg4B octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), and two equivalent Mg(7) atoms to form OMg5 square pyramids that share corners with two equivalent O(8)LaMg4B octahedra, corners with two equivalent O(1)LaMg5 octahedra, corners with two equivalent O(5)Mg4B2 octahedra, corners with three equivalent O(2)Mg5 square pyramids, edges with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 7-85°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(4)La2Mg4 octahedra, an edgeedge with one O(5)Mg4B2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)LaMg4B octahedra, edges with two equivalent O(1)LaMg5 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with two equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth O site, O(4) is bonded to two equivalent Mg(3); two Mg(5,5); and two equivalent La(1) atoms to form OLa2Mg4 octahedra that share corners with two equivalent O(4)La2Mg4 octahedra, corners with two equivalent O(5)Mg4B2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)LaMg4B octahedra, edges with four equivalent O(1)LaMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent B(1) atoms to form distorted OMg4B2 octahedra that share corners with two equivalent O(4)La2Mg4 octahedra, corners with two equivalent O(5)Mg4B2 octahedra, corners with two equivalent O(7)Mg6 octahedra, corners with four equivalent O(2)Mg5 square pyramids, edges with four equivalent O(8)LaMg4B octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Mg(1); two equivalent Mg(4); and two Mg(5,5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)La2Mg4 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)LaMg5 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Mg(2), two equivalent Mg(4), and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4B2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(9)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one La(1), and one B(1) atom to form OLaMg4B octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)LaMg4B octahedra, corners with two equivalent O(2)Mg5 square pyramids, edges with two equivalent O(4)La2Mg4 octahedra, edges with two equivalent O(1)LaMg5 octahedra, edges with two equivalent O(5)Mg4B2 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)LaMg4B octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(1)LaMg5 octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°.

Mg14LaBO16 crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent La(1)O6 octahedra; edges with four equivalent Mg(4)O6 octahedra; edges with four Mg(5,5)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.01 Å. Both Mg(1)-O(6) bond lengths are 2.19 Å. Both Mg(1)-O(9) bond lengths are 2.20 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.00 Å. Both Mg(2)-O(7) bond lengths are 2.19 Å. Both Mg(2)-O(9) bond lengths are 2.20 Å. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra; corners with four equivalent Mg(3)O6 octahedra; edges with two Mg(5,5)O6 octahedra; edges with two equivalent Mg(6)O6 octahedra; edges with two equivalent La(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(3)-O(4) bond length is 2.41 Å. The Mg(3)-O(5) bond length is 1.99 Å. Both Mg(3)-O(3) bond lengths are 2.19 Å. Both Mg(3)-O(8) bond lengths are 2.19 Å. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Mg(4)-O(6) bond length is 2.24 Å. The Mg(4)-O(7) bond length is 2.15 Å. Both Mg(4)-O(3) bond lengths are 2.20 Å. Both Mg(4)-O(9) bond lengths are 2.19 Å. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra; corners with four Mg(5,5)O6 octahedra; edges with two equivalent Mg(1)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent La(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mg(5)-O(4) bond length is 2.34 Å. The Mg(5)-O(6) bond length is 2.04 Å. Both Mg(5)-O(1) bond lengths are 2.19 Å. Both Mg(5)-O(3) bond lengths are 2.20 Å. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Mg(6)-O(5) bond length is 2.17 Å. The Mg(6)-O(7) bond length is 2.21 Å. Both Mg(6)-O(2) bond lengths are 2.20 Å. Both Mg(6)-O(3) bond lengths are 2.20 Å. In the seventh Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra; corners with four Mg(5,5)O6 octahedra; edges with two equivalent Mg(1)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two equivalent Mg(4)O6 octahedra; edges with two equivalent La(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mg(5)-O(4) bond length is 2.34 Å. The Mg(5)-O(6) bond length is 2.04 Å. Both Mg(5)-O(1) bond lengths are 2.19 Å. Both Mg(5)-O(3) bond lengths are 2.20 Å. In the eighth Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one La(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Mg(7)-O(1) bond length is 2.33 Å. The Mg(7)-O(2) bond length is 2.07 Å. The Mg(7)-O(8) bond length is 2.24 Å. The Mg(7)-O(9) bond length is 2.14 Å. Both Mg(7)-O(3) bond lengths are 2.20 Å. La(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form LaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent La(1)O6 octahedra; edges with four equivalent Mg(3)O6 octahedra; edges with four Mg(5,5)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both La(1)-O(1) bond lengths are 2.37 Å. Both La(1)-O(4) bond lengths are 2.19 Å. Both La(1)-O(8) bond lengths are 2.28 Å. B(1) is bonded in a distorted square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. Both B(1)-O(5) bond lengths are 2.19 Å. Both B(1)-O(8) bond lengths are 2.11 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one La(1) atom to form OLaMg5 octahedra that share corners with four equivalent O(1)LaMg5 octahedra, corners with two equivalent O(2)Mg5 square pyramids, edges with two equivalent O(4)La2Mg4 octahedra, edges with two equivalent O(8)LaMg4B octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), and two equivalent Mg(7) atoms to form OMg5 square pyramids that share corners with two equivalent O(8)LaMg4B octahedra, corners with two equivalent O(1)LaMg5 octahedra, corners with two equivalent O(5)Mg4B2 octahedra, corners with three equivalent O(2)Mg5 square pyramids, edges with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 7-85°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(4)La2Mg4 octahedra, an edgeedge with one O(5)Mg4B2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)LaMg4B octahedra, edges with two equivalent O(1)LaMg5 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with two equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth O site, O(4) is bonded to two equivalent Mg(3); two Mg(5,5); and two equivalent La(1) atoms to form OLa2Mg4 octahedra that share corners with two equivalent O(4)La2Mg4 octahedra, corners with two equivalent O(5)Mg4B2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)LaMg4B octahedra, edges with four equivalent O(1)LaMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent B(1) atoms to form distorted OMg4B2 octahedra that share corners with two equivalent O(4)La2Mg4 octahedra, corners with two equivalent O(5)Mg4B2 octahedra, corners with two equivalent O(7)Mg6 octahedra, corners with four equivalent O(2)Mg5 square pyramids, edges with four equivalent O(8)LaMg4B octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Mg(1); two equivalent Mg(4); and two Mg(5,5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)La2Mg4 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)LaMg5 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Mg(2), two equivalent Mg(4), and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4B2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(9)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one La(1), and one B(1) atom to form OLaMg4B octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)LaMg4B octahedra, corners with two equivalent O(2)Mg5 square pyramids, edges with two equivalent O(4)La2Mg4 octahedra, edges with two equivalent O(1)LaMg5 octahedra, edges with two equivalent O(5)Mg4B2 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)LaMg4B octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(1)LaMg5 octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°.

[CIF] data_LaMg14BO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.752 _cell_length_b 8.793 _cell_length_c 4.383 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg14BO16 _chemical_formula_sum 'La1 Mg14 B1 O16' _cell_volume 337.263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.500 0.000 0.000 1.0 Mg Mg2 1 0.500 0.500 0.000 1.0 Mg Mg3 1 0.000 0.274 0.500 1.0 Mg Mg4 1 0.000 0.726 0.500 1.0 Mg Mg5 1 0.500 0.255 0.500 1.0 Mg Mg6 1 0.500 0.745 0.500 1.0 Mg Mg7 1 0.267 0.000 0.500 1.0 Mg Mg8 1 0.248 0.500 0.500 1.0 Mg Mg9 1 0.733 0.000 0.500 1.0 Mg Mg10 1 0.752 0.500 0.500 1.0 Mg Mg11 1 0.256 0.265 0.000 1.0 Mg Mg12 1 0.256 0.735 0.000 1.0 Mg Mg13 1 0.744 0.265 0.000 1.0 Mg Mg14 1 0.744 0.735 0.000 1.0 B B15 1 0.000 0.500 0.000 1.0 O O16 1 0.270 0.000 0.000 1.0 O O17 1 0.271 0.500 0.000 1.0 O O18 1 0.730 0.000 0.000 1.0 O O19 1 0.729 0.500 0.000 1.0 O O20 1 0.249 0.249 0.500 1.0 O O21 1 0.249 0.751 0.500 1.0 O O22 1 0.751 0.249 0.500 1.0 O O23 1 0.751 0.751 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.260 0.000 1.0 O O29 1 0.000 0.740 0.000 1.0 O O30 1 0.500 0.250 0.000 1.0 O O31 1 0.500 0.750 0.000 1.0 [/CIF]

Li8Cr3SbO12

P2

monoclinic

Li8Cr3SbO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and faces with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and faces with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and faces with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fifth Li site, Li(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the sixth Li site, Li(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and faces with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the seventh Li site, Li(7) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and faces with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the eighth Li site, Li(8) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and faces with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and faces with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the third Cr site, Cr(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(8), one Cr(2), and one Sb(1) atom to form distorted OLi4CrSb pentagonal pyramids that share corners with two equivalent O(3)Li4Cr2 pentagonal pyramids, corners with two equivalent O(1)Li4CrSb pentagonal pyramids, corners with two equivalent O(2)Li4CrSb pentagonal pyramids, an edgeedge with one O(3)Li4Cr2 pentagonal pyramid, an edgeedge with one O(2)Li4CrSb pentagonal pyramid, edges with two equivalent O(1)Li4CrSb pentagonal pyramids, and edges with four equivalent O(5)Li4CrSb pentagonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(6), one Li(7), one Cr(3), and one Sb(1) atom to form distorted OLi4CrSb pentagonal pyramids that share corners with two equivalent O(3)Li4Cr2 pentagonal pyramids, corners with two equivalent O(1)Li4CrSb pentagonal pyramids, corners with two equivalent O(2)Li4CrSb pentagonal pyramids, an edgeedge with one O(3)Li4Cr2 pentagonal pyramid, an edgeedge with one O(1)Li4CrSb pentagonal pyramid, edges with two equivalent O(2)Li4CrSb pentagonal pyramids, edges with four equivalent O(6)Li4Cr2 pentagonal pyramids, and edges with four equivalent O(5)Li4CrSb pentagonal pyramids. In the third O site, O(3) is bonded to one Li(5), one Li(6), one Li(7), one Li(8), one Cr(1), and one Cr(2) atom to form distorted OLi4Cr2 pentagonal pyramids that share corners with two equivalent O(3)Li4Cr2 pentagonal pyramids, corners with two equivalent O(1)Li4CrSb pentagonal pyramids, corners with two equivalent O(2)Li4CrSb pentagonal pyramids, an edgeedge with one O(1)Li4CrSb pentagonal pyramid, an edgeedge with one O(2)Li4CrSb pentagonal pyramid, edges with two equivalent O(3)Li4Cr2 pentagonal pyramids, and edges with four equivalent O(6)Li4Cr2 pentagonal pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(8), one Cr(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(3), and one Sb(1) atom to form distorted OLi4CrSb pentagonal pyramids that share corners with two equivalent O(6)Li4Cr2 pentagonal pyramids, corners with two equivalent O(5)Li4CrSb pentagonal pyramids, an edgeedge with one O(6)Li4Cr2 pentagonal pyramid, edges with two equivalent O(5)Li4CrSb pentagonal pyramids, edges with four equivalent O(1)Li4CrSb pentagonal pyramids, and edges with four equivalent O(2)Li4CrSb pentagonal pyramids. In the sixth O site, O(6) is bonded to one Li(3), one Li(5), one Li(6), one Li(7), one Cr(1), and one Cr(3) atom to form distorted OLi4Cr2 pentagonal pyramids that share corners with two equivalent O(6)Li4Cr2 pentagonal pyramids, corners with two equivalent O(5)Li4CrSb pentagonal pyramids, an edgeedge with one O(5)Li4CrSb pentagonal pyramid, edges with two equivalent O(6)Li4Cr2 pentagonal pyramids, edges with four equivalent O(3)Li4Cr2 pentagonal pyramids, and edges with four equivalent O(2)Li4CrSb pentagonal pyramids.

Li8Cr3SbO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and faces with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. Both Li(1)-O(1) bond lengths are 2.12 Å. Both Li(1)-O(2) bond lengths are 2.07 Å. Both Li(1)-O(5) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and faces with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. Both Li(2)-O(1) bond lengths are 2.18 Å. Both Li(2)-O(4) bond lengths are 2.11 Å. Both Li(2)-O(5) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and faces with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. Both Li(3)-O(2) bond lengths are 2.18 Å. Both Li(3)-O(5) bond lengths are 2.08 Å. Both Li(3)-O(6) bond lengths are 2.10 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. Both Li(4)-O(1) bond lengths are 2.19 Å. Both Li(4)-O(4) bond lengths are 2.17 Å. Both Li(4)-O(5) bond lengths are 2.18 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. Both Li(5)-O(3) bond lengths are 2.14 Å. Both Li(5)-O(4) bond lengths are 2.10 Å. Both Li(5)-O(6) bond lengths are 2.10 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and faces with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. Both Li(6)-O(2) bond lengths are 2.12 Å. Both Li(6)-O(3) bond lengths are 2.14 Å. Both Li(6)-O(6) bond lengths are 2.17 Å. In the seventh Li site, Li(7) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and faces with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Both Li(7)-O(2) bond lengths are 2.13 Å. Both Li(7)-O(3) bond lengths are 2.15 Å. Both Li(7)-O(6) bond lengths are 2.20 Å. In the eighth Li site, Li(8) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. Both Li(8)-O(1) bond lengths are 2.15 Å. Both Li(8)-O(3) bond lengths are 2.05 Å. Both Li(8)-O(4) bond lengths are 2.19 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and faces with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. Both Cr(1)-O(3) bond lengths are 1.99 Å. Both Cr(1)-O(4) bond lengths are 1.97 Å. Both Cr(1)-O(6) bond lengths are 1.90 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and faces with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. Both Cr(2)-O(1) bond lengths are 2.04 Å. Both Cr(2)-O(3) bond lengths are 1.92 Å. Both Cr(2)-O(4) bond lengths are 1.97 Å. In the third Cr site, Cr(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. Both Cr(3)-O(2) bond lengths are 2.00 Å. Both Cr(3)-O(5) bond lengths are 2.06 Å. Both Cr(3)-O(6) bond lengths are 2.02 Å. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. Both Sb(1)-O(1) bond lengths are 2.02 Å. Both Sb(1)-O(2) bond lengths are 2.03 Å. Both Sb(1)-O(5) bond lengths are 2.00 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(8), one Cr(2), and one Sb(1) atom to form distorted OLi4CrSb pentagonal pyramids that share corners with two equivalent O(3)Li4Cr2 pentagonal pyramids, corners with two equivalent O(1)Li4CrSb pentagonal pyramids, corners with two equivalent O(2)Li4CrSb pentagonal pyramids, an edgeedge with one O(3)Li4Cr2 pentagonal pyramid, an edgeedge with one O(2)Li4CrSb pentagonal pyramid, edges with two equivalent O(1)Li4CrSb pentagonal pyramids, and edges with four equivalent O(5)Li4CrSb pentagonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(6), one Li(7), one Cr(3), and one Sb(1) atom to form distorted OLi4CrSb pentagonal pyramids that share corners with two equivalent O(3)Li4Cr2 pentagonal pyramids, corners with two equivalent O(1)Li4CrSb pentagonal pyramids, corners with two equivalent O(2)Li4CrSb pentagonal pyramids, an edgeedge with one O(3)Li4Cr2 pentagonal pyramid, an edgeedge with one O(1)Li4CrSb pentagonal pyramid, edges with two equivalent O(2)Li4CrSb pentagonal pyramids, edges with four equivalent O(6)Li4Cr2 pentagonal pyramids, and edges with four equivalent O(5)Li4CrSb pentagonal pyramids. In the third O site, O(3) is bonded to one Li(5), one Li(6), one Li(7), one Li(8), one Cr(1), and one Cr(2) atom to form distorted OLi4Cr2 pentagonal pyramids that share corners with two equivalent O(3)Li4Cr2 pentagonal pyramids, corners with two equivalent O(1)Li4CrSb pentagonal pyramids, corners with two equivalent O(2)Li4CrSb pentagonal pyramids, an edgeedge with one O(1)Li4CrSb pentagonal pyramid, an edgeedge with one O(2)Li4CrSb pentagonal pyramid, edges with two equivalent O(3)Li4Cr2 pentagonal pyramids, and edges with four equivalent O(6)Li4Cr2 pentagonal pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(8), one Cr(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(3), and one Sb(1) atom to form distorted OLi4CrSb pentagonal pyramids that share corners with two equivalent O(6)Li4Cr2 pentagonal pyramids, corners with two equivalent O(5)Li4CrSb pentagonal pyramids, an edgeedge with one O(6)Li4Cr2 pentagonal pyramid, edges with two equivalent O(5)Li4CrSb pentagonal pyramids, edges with four equivalent O(1)Li4CrSb pentagonal pyramids, and edges with four equivalent O(2)Li4CrSb pentagonal pyramids. In the sixth O site, O(6) is bonded to one Li(3), one Li(5), one Li(6), one Li(7), one Cr(1), and one Cr(3) atom to form distorted OLi4Cr2 pentagonal pyramids that share corners with two equivalent O(6)Li4Cr2 pentagonal pyramids, corners with two equivalent O(5)Li4CrSb pentagonal pyramids, an edgeedge with one O(5)Li4CrSb pentagonal pyramid, edges with two equivalent O(6)Li4Cr2 pentagonal pyramids, edges with four equivalent O(3)Li4Cr2 pentagonal pyramids, and edges with four equivalent O(2)Li4CrSb pentagonal pyramids.

[CIF] data_Li8Cr3SbO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.545 _cell_length_b 5.017 _cell_length_c 5.048 _cell_angle_alpha 89.437 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8Cr3SbO12 _chemical_formula_sum 'Li8 Cr3 Sb1 O12' _cell_volume 216.377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.077 0.500 0.000 1.0 Li Li1 1 0.247 0.500 0.500 1.0 Li Li2 1 0.932 0.500 0.500 1.0 Li Li3 1 0.278 0.000 0.500 1.0 Li Li4 1 0.579 0.000 0.500 1.0 Li Li5 1 0.769 0.500 0.000 1.0 Li Li6 1 0.741 0.000 0.000 1.0 Li Li7 1 0.441 0.000 0.000 1.0 Cr Cr8 1 0.602 0.500 0.500 1.0 Cr Cr9 1 0.429 0.500 0.000 1.0 Cr Cr10 1 0.908 0.000 0.500 1.0 Sb Sb11 1 0.097 0.000 0.000 1.0 O O12 1 0.259 0.746 0.853 1.0 O O13 1 0.927 0.777 0.830 1.0 O O14 1 0.581 0.722 0.823 1.0 O O15 1 0.435 0.290 0.674 1.0 O O16 1 0.083 0.222 0.669 1.0 O O17 1 0.750 0.259 0.647 1.0 O O18 1 0.750 0.741 0.353 1.0 O O19 1 0.083 0.778 0.331 1.0 O O20 1 0.435 0.710 0.326 1.0 O O21 1 0.581 0.278 0.177 1.0 O O22 1 0.927 0.223 0.170 1.0 O O23 1 0.259 0.254 0.147 1.0 [/CIF]

MgZn5

Amm2

orthorhombic

MgZn5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(2) atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(4)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(4)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with four equivalent Zn(2)Mg4Zn8 cuboctahedra, edges with eight equivalent Zn(1)Zn12 cuboctahedra, faces with two equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with four equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(2)Mg4Zn8 cuboctahedra, and faces with six equivalent Zn(3)Mg2Zn10 cuboctahedra. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and four equivalent Zn(5) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(3)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(2)Mg4Zn8 cuboctahedra, corners with six equivalent Zn(1)Zn12 cuboctahedra, edges with three equivalent Zn(3)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(2)Mg4Zn8 cuboctahedra, edges with four equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with eight equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with four equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(1)Zn12 cuboctahedra, and faces with six equivalent Zn(4)Mg2Zn10 cuboctahedra. In the second Zn site, Zn(2) is bonded to four equivalent Mg(1), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and two equivalent Zn(5) atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent Zn(3)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(2)Mg4Zn8 cuboctahedra, corners with six equivalent Zn(1)Zn12 cuboctahedra, edges with three equivalent Zn(3)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(1)Zn12 cuboctahedra, edges with four equivalent Mg(1)Mg2Zn10 cuboctahedra, edges with eight equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with four equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(2)Mg4Zn8 cuboctahedra, and faces with six equivalent Zn(5)Mg2Zn10 cuboctahedra. In the third Zn site, Zn(3) is bonded to two equivalent Mg(1), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(4) atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent Zn(3)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(2)Mg4Zn8 cuboctahedra, corners with six equivalent Zn(1)Zn12 cuboctahedra, edges with three equivalent Zn(2)Mg4Zn8 cuboctahedra, edges with three equivalent Zn(1)Zn12 cuboctahedra, edges with four equivalent Zn(4)Mg2Zn10 cuboctahedra, edges with eight equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with four equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(4)Mg2Zn10 cuboctahedra, and faces with six equivalent Mg(1)Mg2Zn10 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to two equivalent Mg(1), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(3) atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(4)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with three equivalent Mg(1)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with four equivalent Zn(3)Mg2Zn10 cuboctahedra, edges with eight equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with two equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with four equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(4)Mg2Zn10 cuboctahedra, and faces with six equivalent Zn(1)Zn12 cuboctahedra. In the fifth Zn site, Zn(5) is bonded to two equivalent Mg(1), two equivalent Zn(2), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(1) atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(4)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with three equivalent Mg(1)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(4)Mg2Zn10 cuboctahedra, edges with four equivalent Zn(1)Zn12 cuboctahedra, edges with eight equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(1)Zn12 cuboctahedra, and faces with six equivalent Zn(2)Mg4Zn8 cuboctahedra.

MgZn5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(2) atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(4)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(4)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with four equivalent Zn(2)Mg4Zn8 cuboctahedra, edges with eight equivalent Zn(1)Zn12 cuboctahedra, faces with two equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with four equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(2)Mg4Zn8 cuboctahedra, and faces with six equivalent Zn(3)Mg2Zn10 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 2.83 Å. Both Mg(1)-Zn(3) bond lengths are 2.78 Å. Both Mg(1)-Zn(4) bond lengths are 2.85 Å. Both Mg(1)-Zn(5) bond lengths are 2.81 Å. All Mg(1)-Zn(2) bond lengths are 2.79 Å. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and four equivalent Zn(5) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(3)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(2)Mg4Zn8 cuboctahedra, corners with six equivalent Zn(1)Zn12 cuboctahedra, edges with three equivalent Zn(3)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(2)Mg4Zn8 cuboctahedra, edges with four equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with eight equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with four equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(1)Zn12 cuboctahedra, and faces with six equivalent Zn(4)Mg2Zn10 cuboctahedra. Both Zn(1)-Zn(1) bond lengths are 2.83 Å. Both Zn(1)-Zn(2) bond lengths are 2.72 Å. Both Zn(1)-Zn(3) bond lengths are 2.74 Å. Both Zn(1)-Zn(4) bond lengths are 2.71 Å. All Zn(1)-Zn(5) bond lengths are 2.76 Å. In the second Zn site, Zn(2) is bonded to four equivalent Mg(1), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and two equivalent Zn(5) atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent Zn(3)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(2)Mg4Zn8 cuboctahedra, corners with six equivalent Zn(1)Zn12 cuboctahedra, edges with three equivalent Zn(3)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(1)Zn12 cuboctahedra, edges with four equivalent Mg(1)Mg2Zn10 cuboctahedra, edges with eight equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with four equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(2)Mg4Zn8 cuboctahedra, and faces with six equivalent Zn(5)Mg2Zn10 cuboctahedra. Both Zn(2)-Zn(2) bond lengths are 2.83 Å. Both Zn(2)-Zn(3) bond lengths are 2.88 Å. Both Zn(2)-Zn(5) bond lengths are 2.73 Å. In the third Zn site, Zn(3) is bonded to two equivalent Mg(1), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(4) atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent Zn(3)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(2)Mg4Zn8 cuboctahedra, corners with six equivalent Zn(1)Zn12 cuboctahedra, edges with three equivalent Zn(2)Mg4Zn8 cuboctahedra, edges with three equivalent Zn(1)Zn12 cuboctahedra, edges with four equivalent Zn(4)Mg2Zn10 cuboctahedra, edges with eight equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with four equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(4)Mg2Zn10 cuboctahedra, and faces with six equivalent Mg(1)Mg2Zn10 cuboctahedra. Both Zn(3)-Zn(3) bond lengths are 2.83 Å. All Zn(3)-Zn(4) bond lengths are 2.78 Å. In the fourth Zn site, Zn(4) is bonded to two equivalent Mg(1), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(3) atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(4)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with three equivalent Mg(1)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with four equivalent Zn(3)Mg2Zn10 cuboctahedra, edges with eight equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with two equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(2)Mg4Zn8 cuboctahedra, faces with four equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(4)Mg2Zn10 cuboctahedra, and faces with six equivalent Zn(1)Zn12 cuboctahedra. Both Zn(4)-Zn(4) bond lengths are 2.83 Å. Both Zn(4)-Zn(5) bond lengths are 2.68 Å. In the fifth Zn site, Zn(5) is bonded to two equivalent Mg(1), two equivalent Zn(2), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(1) atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(4)Mg2Zn10 cuboctahedra, corners with six equivalent Zn(5)Mg2Zn10 cuboctahedra, edges with three equivalent Mg(1)Mg2Zn10 cuboctahedra, edges with three equivalent Zn(4)Mg2Zn10 cuboctahedra, edges with four equivalent Zn(1)Zn12 cuboctahedra, edges with eight equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Mg(1)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(3)Mg2Zn10 cuboctahedra, faces with two equivalent Zn(4)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(5)Mg2Zn10 cuboctahedra, faces with four equivalent Zn(1)Zn12 cuboctahedra, and faces with six equivalent Zn(2)Mg4Zn8 cuboctahedra. Both Zn(5)-Zn(5) bond lengths are 2.83 Å.

[CIF] data_MgZn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.314 _cell_length_b 7.314 _cell_length_c 4.486 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 157.712 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn5 _chemical_formula_sum 'Mg1 Zn5' _cell_volume 91.032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.778 0.222 0.500 1.0 Zn Zn1 1 0.000 1.000 0.000 1.0 Zn Zn2 1 0.338 0.662 0.000 1.0 Zn Zn3 1 0.664 0.336 0.000 1.0 Zn Zn4 1 0.106 0.894 0.500 1.0 Zn Zn5 1 0.447 0.553 0.500 1.0 [/CIF]