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KMg3V3CuO12

C2/c

monoclinic

KMg3V3CuO12 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(6), and four equivalent O(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, and an edgeedge with one Mg(2)O6 pentagonal pyramid. In the second Mg site, Mg(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Mg(1)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra and corners with two equivalent Mg(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 35-64°. In the second V site, V(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra and corners with two equivalent Mg(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 59-61°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mg(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), one Mg(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(1), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), one Mg(2), and one V(1) atom.

KMg3V3CuO12 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(6), and four equivalent O(1) atoms. Both K(1)-O(3) bond lengths are 2.98 Å. Both K(1)-O(6) bond lengths are 3.02 Å. There are two shorter (2.67 Å) and two longer (2.71 Å) K(1)-O(1) bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, an edgeedge with one Mg(1)O6 octahedra, and an edgeedge with one Mg(2)O6 pentagonal pyramid. The Mg(1)-O(1) bond length is 2.05 Å. The Mg(1)-O(2) bond length is 2.10 Å. The Mg(1)-O(3) bond length is 2.16 Å. The Mg(1)-O(6) bond length is 2.12 Å. There is one shorter (2.12 Å) and one longer (2.14 Å) Mg(1)-O(5) bond length. In the second Mg site, Mg(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Mg(1)O6 octahedra. Both Mg(2)-O(3) bond lengths are 2.18 Å. Both Mg(2)-O(4) bond lengths are 2.13 Å. Both Mg(2)-O(6) bond lengths are 2.14 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra and corners with two equivalent Mg(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 35-64°. The V(1)-O(1) bond length is 1.71 Å. The V(1)-O(4) bond length is 1.77 Å. The V(1)-O(5) bond length is 1.75 Å. The V(1)-O(6) bond length is 1.76 Å. In the second V site, V(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with four equivalent Mg(1)O6 octahedra and corners with two equivalent Mg(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 59-61°. Both V(2)-O(2) bond lengths are 1.76 Å. Both V(2)-O(3) bond lengths are 1.75 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Cu(1)-O(2) bond lengths are 1.98 Å. Both Cu(1)-O(4) bond lengths are 1.93 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mg(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), one Mg(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(2), one V(1), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), one Mg(2), and one V(1) atom.

[CIF] data_KMg3V3CuO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.909 _cell_length_b 8.909 _cell_length_c 6.963 _cell_angle_alpha 75.223 _cell_angle_beta 75.223 _cell_angle_gamma 92.542 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg3V3CuO12 _chemical_formula_sum 'K2 Mg6 V6 Cu2 O24' _cell_volume 513.080 _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 0.515 0.485 0.250 1.0 K K1 1 0.485 0.515 0.750 1.0 Mg Mg2 1 0.553 0.876 0.375 1.0 Mg Mg3 1 0.447 0.124 0.625 1.0 Mg Mg4 1 0.124 0.447 0.125 1.0 Mg Mg5 1 0.876 0.553 0.875 1.0 Mg Mg6 1 0.241 0.759 0.250 1.0 Mg Mg7 1 0.759 0.241 0.750 1.0 V V8 1 0.381 0.148 0.122 1.0 V V9 1 0.619 0.852 0.878 1.0 V V10 1 0.852 0.619 0.378 1.0 V V11 1 0.148 0.381 0.622 1.0 V V12 1 0.788 0.212 0.250 1.0 V V13 1 0.212 0.788 0.750 1.0 Cu Cu14 1 0.997 0.003 0.250 1.0 Cu Cu15 1 0.003 0.997 0.750 1.0 O O16 1 0.673 0.684 0.387 1.0 O O17 1 0.327 0.316 0.613 1.0 O O18 1 0.316 0.327 0.113 1.0 O O19 1 0.684 0.673 0.887 1.0 O O20 1 0.773 0.011 0.268 1.0 O O21 1 0.227 0.989 0.732 1.0 O O22 1 0.989 0.227 0.232 1.0 O O23 1 0.011 0.773 0.768 1.0 O O24 1 0.679 0.248 0.478 1.0 O O25 1 0.321 0.752 0.522 1.0 O O26 1 0.752 0.321 0.022 1.0 O O27 1 0.248 0.679 0.978 1.0 O O28 1 0.221 0.004 0.177 1.0 O O29 1 0.779 0.996 0.823 1.0 O O30 1 0.996 0.779 0.323 1.0 O O31 1 0.004 0.221 0.677 1.0 O O32 1 0.472 0.099 0.322 1.0 O O33 1 0.528 0.901 0.678 1.0 O O34 1 0.901 0.528 0.178 1.0 O O35 1 0.099 0.472 0.822 1.0 O O36 1 0.487 0.831 0.122 1.0 O O37 1 0.513 0.169 0.878 1.0 O O38 1 0.169 0.513 0.378 1.0 O O39 1 0.831 0.487 0.622 1.0 [/CIF]

K3Y(VO4)2

P-3m1

trigonal

K3Y(VO4)2 crystallizes in the trigonal P-3m1 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) and six equivalent O(2) atoms. In the second K site, K(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. Y(1) is bonded to six equivalent O(2) atoms to form YO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1) and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(2), two equivalent K(1), one Y(1), and one V(1) atom.

K3Y(VO4)2 crystallizes in the trigonal P-3m1 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) and six equivalent O(2) atoms. The K(1)-O(1) bond length is 2.58 Å. All K(1)-O(2) bond lengths are 3.02 Å. In the second K site, K(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. All K(2)-O(2) bond lengths are 3.14 Å. Y(1) is bonded to six equivalent O(2) atoms to form YO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra. All Y(1)-O(2) bond lengths are 2.26 Å. V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. The V(1)-O(1) bond length is 1.68 Å. All V(1)-O(2) bond lengths are 1.77 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1) and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(2), two equivalent K(1), one Y(1), and one V(1) atom.

[CIF] data_K3YV2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.021 _cell_length_b 6.021 _cell_length_c 7.817 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3YV2O8 _chemical_formula_sum 'K3 Y1 V2 O8' _cell_volume 245.445 _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 0.333 0.667 0.707 1.0 K K1 1 0.667 0.333 0.293 1.0 K K2 1 0.000 0.000 0.000 1.0 Y Y3 1 0.000 0.000 0.500 1.0 V V4 1 0.333 0.667 0.251 1.0 V V5 1 0.667 0.333 0.749 1.0 O O6 1 0.333 0.667 0.036 1.0 O O7 1 0.667 0.333 0.964 1.0 O O8 1 0.174 0.826 0.328 1.0 O O9 1 0.652 0.826 0.328 1.0 O O10 1 0.174 0.348 0.328 1.0 O O11 1 0.826 0.174 0.672 1.0 O O12 1 0.348 0.174 0.672 1.0 O O13 1 0.826 0.652 0.672 1.0 [/CIF]

Ru11B8

Pbam

orthorhombic

Ru11B8 crystallizes in the orthorhombic Pbam space group. There are six inequivalent Ru sites. In the first Ru site, Ru(6) is bonded in a 4-coordinate geometry to one B(1), one B(3), one B(4), and two equivalent B(2) atoms. In the second Ru site, Ru(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) atoms. In the third Ru site, Ru(2) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the fourth Ru site, Ru(3) is bonded in a distorted trigonal non-coplanar geometry to one B(2) and two equivalent B(3) atoms. In the fifth Ru site, Ru(4) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the sixth Ru site, Ru(5) is bonded in a 4-coordinate geometry to one B(3), one B(4), and two equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Ru(6), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Ru(4) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Ru(3), two equivalent Ru(5), two equivalent Ru(6), and two equivalent B(4) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ru(5), one Ru(6), two equivalent Ru(2), two equivalent Ru(3), two equivalent Ru(4), and one B(4) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ru(5), one Ru(6), two equivalent Ru(2), two equivalent Ru(4), one B(3), and two equivalent B(2) atoms.

Ru11B8 crystallizes in the orthorhombic Pbam space group. There are six inequivalent Ru sites. In the first Ru site, Ru(6) is bonded in a 4-coordinate geometry to one B(1), one B(3), one B(4), and two equivalent B(2) atoms. The Ru(6)-B(1) bond length is 2.23 Å. The Ru(6)-B(3) bond length is 2.76 Å. The Ru(6)-B(4) bond length is 2.27 Å. Both Ru(6)-B(2) bond lengths are 2.26 Å. In the second Ru site, Ru(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) atoms. All Ru(1)-B(1) bond lengths are 2.25 Å. In the third Ru site, Ru(2) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. Both Ru(2)-B(1) bond lengths are 2.32 Å. Both Ru(2)-B(3) bond lengths are 2.29 Å. Both Ru(2)-B(4) bond lengths are 2.32 Å. In the fourth Ru site, Ru(3) is bonded in a distorted trigonal non-coplanar geometry to one B(2) and two equivalent B(3) atoms. The Ru(3)-B(2) bond length is 2.19 Å. Both Ru(3)-B(3) bond lengths are 2.12 Å. In the fifth Ru site, Ru(4) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. Both Ru(4)-B(1) bond lengths are 2.32 Å. Both Ru(4)-B(3) bond lengths are 2.27 Å. Both Ru(4)-B(4) bond lengths are 2.21 Å. In the sixth Ru site, Ru(5) is bonded in a 4-coordinate geometry to one B(3), one B(4), and two equivalent B(2) atoms. The Ru(5)-B(3) bond length is 2.53 Å. The Ru(5)-B(4) bond length is 2.15 Å. Both Ru(5)-B(2) bond lengths are 2.23 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Ru(6), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Ru(4) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Ru(3), two equivalent Ru(5), two equivalent Ru(6), and two equivalent B(4) atoms. Both B(2)-B(4) bond lengths are 1.80 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ru(5), one Ru(6), two equivalent Ru(2), two equivalent Ru(3), two equivalent Ru(4), and one B(4) atom. The B(3)-B(4) bond length is 2.01 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ru(5), one Ru(6), two equivalent Ru(2), two equivalent Ru(4), one B(3), and two equivalent B(2) atoms.

[CIF] data_B8Ru11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.876 _cell_length_b 11.676 _cell_length_c 11.966 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B8Ru11 _chemical_formula_sum 'B16 Ru22' _cell_volume 401.780 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.500 0.147 0.021 1.0 B B1 1 0.500 0.853 0.979 1.0 B B2 1 0.500 0.353 0.521 1.0 B B3 1 0.500 0.647 0.479 1.0 B B4 1 0.000 0.378 0.187 1.0 B B5 1 0.000 0.622 0.813 1.0 B B6 1 0.000 0.122 0.687 1.0 B B7 1 0.000 0.878 0.313 1.0 B B8 1 0.500 0.149 0.317 1.0 B B9 1 0.500 0.851 0.683 1.0 B B10 1 0.500 0.351 0.817 1.0 B B11 1 0.500 0.649 0.183 1.0 B B12 1 0.500 0.297 0.233 1.0 B B13 1 0.500 0.703 0.767 1.0 B B14 1 0.500 0.203 0.733 1.0 B B15 1 0.500 0.797 0.267 1.0 Ru Ru16 1 0.000 0.000 0.000 1.0 Ru Ru17 1 0.000 0.500 0.500 1.0 Ru Ru18 1 0.000 0.285 0.384 1.0 Ru Ru19 1 0.000 0.715 0.616 1.0 Ru Ru20 1 0.000 0.215 0.884 1.0 Ru Ru21 1 0.000 0.785 0.116 1.0 Ru Ru22 1 0.000 0.044 0.397 1.0 Ru Ru23 1 0.000 0.956 0.603 1.0 Ru Ru24 1 0.000 0.456 0.897 1.0 Ru Ru25 1 0.000 0.544 0.103 1.0 Ru Ru26 1 0.000 0.168 0.171 1.0 Ru Ru27 1 0.000 0.832 0.829 1.0 Ru Ru28 1 0.000 0.332 0.671 1.0 Ru Ru29 1 0.000 0.668 0.329 1.0 Ru Ru30 1 0.500 0.468 0.300 1.0 Ru Ru31 1 0.500 0.532 0.700 1.0 Ru Ru32 1 0.500 0.032 0.800 1.0 Ru Ru33 1 0.500 0.968 0.200 1.0 Ru Ru34 1 0.500 0.336 0.047 1.0 Ru Ru35 1 0.500 0.664 0.953 1.0 Ru Ru36 1 0.500 0.164 0.547 1.0 Ru Ru37 1 0.500 0.836 0.453 1.0 [/CIF]

Gd2Mo(SeO4)3

P-1

triclinic

Gd2Mo(SeO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(6), one O(8), two equivalent O(12), and two equivalent O(9) atoms. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(8) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(12), and one O(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(6), and one O(9) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(10), one O(2), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Gd(1), one Mo(1), and one Se(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Gd(2), one Mo(1), and one Se(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Gd(2) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Gd(2) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Gd(2) and one Mo(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Gd(1), one Gd(2), and one Se(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Gd(2) and one Se(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Gd(1) and one Mo(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Gd(1) and one Se(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one Se(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Gd(2), one Mo(1), and one Se(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Gd(1) and one Se(1) atom.

Gd2Mo(SeO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(6), one O(8), two equivalent O(12), and two equivalent O(9) atoms. The Gd(1)-O(1) bond length is 2.47 Å. The Gd(1)-O(10) bond length is 2.37 Å. The Gd(1)-O(6) bond length is 2.52 Å. The Gd(1)-O(8) bond length is 2.39 Å. There is one shorter (2.37 Å) and one longer (2.50 Å) Gd(1)-O(12) bond length. There is one shorter (2.42 Å) and one longer (2.44 Å) Gd(1)-O(9) bond length. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Gd(2)-O(10) bond length is 2.51 Å. The Gd(2)-O(11) bond length is 2.46 Å. The Gd(2)-O(2) bond length is 2.52 Å. The Gd(2)-O(3) bond length is 2.36 Å. The Gd(2)-O(4) bond length is 2.35 Å. The Gd(2)-O(5) bond length is 2.39 Å. The Gd(2)-O(6) bond length is 2.41 Å. The Gd(2)-O(7) bond length is 2.44 Å. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(8) atom. The Mo(1)-O(1) bond length is 2.38 Å. The Mo(1)-O(11) bond length is 2.19 Å. The Mo(1)-O(2) bond length is 2.12 Å. The Mo(1)-O(4) bond length is 1.77 Å. The Mo(1)-O(5) bond length is 1.80 Å. The Mo(1)-O(8) bond length is 1.79 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(12), and one O(3) atom. The Se(1)-O(11) bond length is 1.78 Å. The Se(1)-O(12) bond length is 1.78 Å. The Se(1)-O(3) bond length is 1.70 Å. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(6), and one O(9) atom. The Se(2)-O(1) bond length is 1.75 Å. The Se(2)-O(6) bond length is 1.76 Å. The Se(2)-O(9) bond length is 1.75 Å. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(10), one O(2), and one O(7) atom. The Se(3)-O(10) bond length is 1.75 Å. The Se(3)-O(2) bond length is 1.80 Å. The Se(3)-O(7) bond length is 1.70 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Gd(1), one Mo(1), and one Se(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Gd(2), one Mo(1), and one Se(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Gd(2) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Gd(2) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Gd(2) and one Mo(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Gd(1), one Gd(2), and one Se(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Gd(2) and one Se(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Gd(1) and one Mo(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Gd(1) and one Se(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one Se(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Gd(2), one Mo(1), and one Se(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Gd(1) and one Se(1) atom.

[CIF] data_Gd2Mo(SeO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.662 _cell_length_b 7.219 _cell_length_c 10.999 _cell_angle_alpha 85.186 _cell_angle_beta 73.051 _cell_angle_gamma 86.422 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Mo(SeO4)3 _chemical_formula_sum 'Gd4 Mo2 Se6 O24' _cell_volume 503.781 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.768 0.861 0.990 1.0 Gd Gd1 1 0.294 0.321 0.333 1.0 Gd Gd2 1 0.232 0.139 0.010 1.0 Gd Gd3 1 0.706 0.679 0.667 1.0 Mo Mo4 1 0.778 0.609 0.292 1.0 Mo Mo5 1 0.222 0.391 0.708 1.0 Se Se6 1 0.299 0.841 0.284 1.0 Se Se7 1 0.710 0.360 0.008 1.0 Se Se8 1 0.840 0.141 0.359 1.0 Se Se9 1 0.701 0.159 0.716 1.0 Se Se10 1 0.160 0.859 0.641 1.0 Se Se11 1 0.290 0.640 0.992 1.0 O O12 1 0.219 0.461 0.916 1.0 O O13 1 0.677 0.332 0.321 1.0 O O14 1 0.400 0.003 0.350 1.0 O O15 1 0.717 0.669 0.452 1.0 O O16 1 0.323 0.668 0.679 1.0 O O17 1 0.047 0.528 0.265 1.0 O O18 1 0.781 0.539 0.084 1.0 O O19 1 0.458 0.311 0.107 1.0 O O20 1 0.055 0.768 0.537 1.0 O O21 1 0.283 0.331 0.548 1.0 O O22 1 0.806 0.827 0.201 1.0 O O23 1 0.857 0.163 0.041 1.0 O O24 1 0.072 0.152 0.232 1.0 O O25 1 0.557 0.370 0.695 1.0 O O26 1 0.945 0.232 0.463 1.0 O O27 1 0.143 0.837 0.959 1.0 O O28 1 0.542 0.689 0.893 1.0 O O29 1 0.443 0.630 0.305 1.0 O O30 1 0.583 0.102 0.881 1.0 O O31 1 0.417 0.898 0.119 1.0 O O32 1 0.600 0.997 0.650 1.0 O O33 1 0.953 0.472 0.735 1.0 O O34 1 0.194 0.173 0.799 1.0 O O35 1 0.928 0.848 0.768 1.0 [/CIF]

Ba2Cr3AlO7

Pmmm

orthorhombic

Ba2Cr3AlO7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CrO5 square pyramids. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cr(2) atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Cr(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Cr(1), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Cr(1), and one Cr(2) atom to form a mixture of face, edge, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°.

Ba2Cr3AlO7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Both Ba(1)-O(1) bond lengths are 2.87 Å. Both Ba(1)-O(2) bond lengths are 3.12 Å. Both Ba(1)-O(3) bond lengths are 3.07 Å. All Ba(1)-O(4) bond lengths are 2.76 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CrO5 square pyramids. The Cr(1)-O(4) bond length is 2.10 Å. Both Cr(1)-O(2) bond lengths are 1.95 Å. Both Cr(1)-O(3) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Cr(2)-O(1) bond lengths are 1.98 Å. Both Cr(2)-O(4) bond lengths are 2.08 Å. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. All Al(1)-O(2) bond lengths are 2.34 Å. All Al(1)-O(3) bond lengths are 2.28 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cr(2) atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Cr(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Cr(1), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Cr(1), and one Cr(2) atom to form a mixture of face, edge, and corner-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°.

[CIF] data_Ba2AlCr3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.826 _cell_length_b 3.968 _cell_length_c 11.577 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlCr3O7 _chemical_formula_sum 'Ba2 Al1 Cr3 O7' _cell_volume 175.773 _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 0.315 1.0 Ba Ba1 1 0.500 0.500 0.685 1.0 Al Al2 1 0.500 0.500 0.000 1.0 Cr Cr3 1 0.000 0.000 0.139 1.0 Cr Cr4 1 0.000 0.000 0.861 1.0 Cr Cr5 1 0.000 0.000 0.500 1.0 O O6 1 0.000 0.500 0.500 1.0 O O7 1 0.500 0.000 0.107 1.0 O O8 1 0.500 0.000 0.893 1.0 O O9 1 0.000 0.500 0.107 1.0 O O10 1 0.000 0.500 0.893 1.0 O O11 1 0.000 0.000 0.320 1.0 O O12 1 0.000 0.000 0.680 1.0 [/CIF]

Y6MnBi2

P-62m

hexagonal

Y6MnBi2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Mn(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing YMn2Bi2 tetrahedra. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to one Mn(1) and four equivalent Bi(1) atoms. Mn(1) is bonded in a 9-coordinate geometry to three equivalent Y(2) and six equivalent Y(1) atoms. Bi(1) is bonded in a 9-coordinate geometry to three equivalent Y(1) and six equivalent Y(2) atoms.

Y6MnBi2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent Mn(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing YMn2Bi2 tetrahedra. Both Y(1)-Mn(1) bond lengths are 2.97 Å. Both Y(1)-Bi(1) bond lengths are 3.23 Å. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to one Mn(1) and four equivalent Bi(1) atoms. The Y(2)-Mn(1) bond length is 3.32 Å. All Y(2)-Bi(1) bond lengths are 3.36 Å. Mn(1) is bonded in a 9-coordinate geometry to three equivalent Y(2) and six equivalent Y(1) atoms. Bi(1) is bonded in a 9-coordinate geometry to three equivalent Y(1) and six equivalent Y(2) atoms.

[CIF] data_Y6MnBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.284 _cell_length_b 8.284 _cell_length_c 4.443 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y6MnBi2 _chemical_formula_sum 'Y6 Mn1 Bi2' _cell_volume 264.041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.238 1.000 0.500 1.0 Y Y1 1 0.000 0.238 0.500 1.0 Y Y2 1 0.762 0.762 0.500 1.0 Y Y3 1 0.599 1.000 0.000 1.0 Y Y4 1 0.000 0.599 0.000 1.0 Y Y5 1 0.401 0.401 0.000 1.0 Mn Mn6 1 1.000 1.000 0.000 1.0 Bi Bi7 1 0.333 0.667 0.500 1.0 Bi Bi8 1 0.667 0.333 0.500 1.0 [/CIF]

Zr2SbP

P6_3/mmc

hexagonal

Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent Sb(1) and three equivalent P(1) atoms to form a mixture of face, corner, and edge-sharing ZrSb3P3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. Sb(1) is bonded to six equivalent Zr(1) atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent P(1)Zr6 octahedra, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent Sb(1)Zr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P(1) is bonded to six equivalent Zr(1) atoms to form PZr6 octahedra that share corners with six equivalent Sb(1)Zr6 pentagonal pyramids, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent Sb(1)Zr6 pentagonal pyramids.

Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent Sb(1) and three equivalent P(1) atoms to form a mixture of face, corner, and edge-sharing ZrSb3P3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. All Zr(1)-Sb(1) bond lengths are 2.96 Å. All Zr(1)-P(1) bond lengths are 2.61 Å. Sb(1) is bonded to six equivalent Zr(1) atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent P(1)Zr6 octahedra, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent Sb(1)Zr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P(1) is bonded to six equivalent Zr(1) atoms to form PZr6 octahedra that share corners with six equivalent Sb(1)Zr6 pentagonal pyramids, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent Sb(1)Zr6 pentagonal pyramids.

[CIF] data_Zr2SbP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.845 _cell_length_b 3.845 _cell_length_c 13.324 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SbP _chemical_formula_sum 'Zr4 Sb2 P2' _cell_volume 170.550 _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 0.667 0.333 0.603 1.0 Zr Zr1 1 0.333 0.667 0.397 1.0 Zr Zr2 1 0.333 0.667 0.103 1.0 Zr Zr3 1 0.667 0.333 0.897 1.0 Sb Sb4 1 0.667 0.333 0.250 1.0 Sb Sb5 1 0.333 0.667 0.750 1.0 P P6 1 0.000 0.000 0.500 1.0 P P7 1 0.000 0.000 0.000 1.0 [/CIF]

MgLaCrCoO6

Pc

monoclinic

MgLaCrCoO6 crystallizes in the monoclinic Pc space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Cr(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 CrO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. Co(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 CoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent La(1), one Cr(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent La(1), one Cr(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom.

MgLaCrCoO6 crystallizes in the monoclinic Pc space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mg(1)-O(1) bond length is 2.15 Å. The Mg(1)-O(2) bond length is 2.27 Å. The Mg(1)-O(3) bond length is 2.44 Å. The Mg(1)-O(4) bond length is 2.19 Å. The Mg(1)-O(5) bond length is 2.21 Å. The Mg(1)-O(6) bond length is 2.13 Å. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. The La(1)-O(1) bond length is 2.31 Å. The La(1)-O(2) bond length is 2.41 Å. The La(1)-O(3) bond length is 2.44 Å. The La(1)-O(6) bond length is 2.48 Å. There is one shorter (2.67 Å) and one longer (2.75 Å) La(1)-O(4) bond length. There is one shorter (2.70 Å) and one longer (2.72 Å) La(1)-O(5) bond length. Cr(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 CrO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. The Cr(1)-O(1) bond length is 1.97 Å. The Cr(1)-O(2) bond length is 1.90 Å. The Cr(1)-O(3) bond length is 1.86 Å. The Cr(1)-O(4) bond length is 2.11 Å. The Cr(1)-O(5) bond length is 1.90 Å. The Cr(1)-O(6) bond length is 2.03 Å. Co(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 CoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. The Co(1)-O(1) bond length is 2.05 Å. The Co(1)-O(2) bond length is 1.98 Å. The Co(1)-O(3) bond length is 1.99 Å. The Co(1)-O(4) bond length is 1.88 Å. The Co(1)-O(5) bond length is 2.14 Å. The Co(1)-O(6) bond length is 2.08 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent La(1), one Cr(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent La(1), one Cr(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one Cr(1), and one Co(1) atom.

[CIF] data_LaMgCrCoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.376 _cell_length_b 5.311 _cell_length_c 9.392 _cell_angle_alpha 55.990 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgCrCoO6 _chemical_formula_sum 'La2 Mg2 Cr2 Co2 O12' _cell_volume 222.259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.283 0.752 0.247 1.0 La La1 1 0.717 0.752 0.747 1.0 Mg Mg2 1 0.805 0.236 0.245 1.0 Mg Mg3 1 0.195 0.236 0.745 1.0 Cr Cr4 1 0.244 0.990 0.498 1.0 Cr Cr5 1 0.756 0.990 0.998 1.0 Co Co6 1 0.255 0.489 0.001 1.0 Co Co7 1 0.745 0.489 0.501 1.0 O O8 1 0.806 0.319 0.755 1.0 O O9 1 0.010 0.167 0.057 1.0 O O10 1 0.025 0.771 0.454 1.0 O O11 1 0.549 0.261 0.056 1.0 O O12 1 0.550 0.889 0.441 1.0 O O13 1 0.272 0.627 0.746 1.0 O O14 1 0.194 0.319 0.255 1.0 O O15 1 0.990 0.167 0.557 1.0 O O16 1 0.975 0.771 0.954 1.0 O O17 1 0.451 0.261 0.556 1.0 O O18 1 0.450 0.889 0.941 1.0 O O19 1 0.728 0.627 0.246 1.0 [/CIF]

FeSb2S4

Pnma

orthorhombic

FeSb2S4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form edge-sharing FeS6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to two equivalent S(3) and three equivalent S(4) atoms. In the second Sb site, Sb(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Sb(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Sb(2) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Sb(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Fe(1) and three equivalent Sb(1) atoms.

FeSb2S4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form edge-sharing FeS6 octahedra. The Fe(1)-S(2) bond length is 2.23 Å. The Fe(1)-S(3) bond length is 2.27 Å. Both Fe(1)-S(1) bond lengths are 2.36 Å. Both Fe(1)-S(4) bond lengths are 2.34 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to two equivalent S(3) and three equivalent S(4) atoms. Both Sb(1)-S(3) bond lengths are 2.59 Å. There is one shorter (2.62 Å) and two longer (3.01 Å) Sb(1)-S(4) bond lengths. In the second Sb site, Sb(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. The Sb(2)-S(1) bond length is 2.53 Å. Both Sb(2)-S(2) bond lengths are 2.56 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Sb(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Sb(2) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Sb(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Fe(1) and three equivalent Sb(1) atoms.

[CIF] data_Fe(SbS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.632 _cell_length_b 11.295 _cell_length_c 13.739 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe(SbS2)2 _chemical_formula_sum 'Fe4 Sb8 S16' _cell_volume 563.542 _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 Fe Fe0 1 0.250 0.830 0.837 1.0 Fe Fe1 1 0.250 0.330 0.663 1.0 Fe Fe2 1 0.750 0.170 0.163 1.0 Fe Fe3 1 0.750 0.670 0.337 1.0 Sb Sb4 1 0.250 0.649 0.575 1.0 Sb Sb5 1 0.250 0.149 0.925 1.0 Sb Sb6 1 0.750 0.351 0.425 1.0 Sb Sb7 1 0.750 0.851 0.075 1.0 Sb Sb8 1 0.750 0.534 0.889 1.0 Sb Sb9 1 0.750 0.034 0.611 1.0 Sb Sb10 1 0.250 0.466 0.111 1.0 Sb Sb11 1 0.250 0.966 0.389 1.0 S S12 1 0.750 0.716 0.781 1.0 S S13 1 0.750 0.216 0.719 1.0 S S14 1 0.250 0.284 0.219 1.0 S S15 1 0.250 0.784 0.281 1.0 S S16 1 0.250 0.904 0.687 1.0 S S17 1 0.250 0.404 0.813 1.0 S S18 1 0.750 0.096 0.313 1.0 S S19 1 0.750 0.596 0.187 1.0 S S20 1 0.250 0.733 0.982 1.0 S S21 1 0.250 0.233 0.518 1.0 S S22 1 0.750 0.267 0.018 1.0 S S23 1 0.750 0.767 0.482 1.0 S S24 1 0.750 0.939 0.898 1.0 S S25 1 0.750 0.439 0.602 1.0 S S26 1 0.250 0.061 0.102 1.0 S S27 1 0.250 0.561 0.398 1.0 [/CIF]

U6Co12Ge4C

Im-3m

cubic

U6Co12Ge4C crystallizes in the cubic Im-3m space group. U(1) is bonded in a distorted single-bond geometry to eight equivalent Co(1), four equivalent Ge(1), and one C(1) atom. Co(1) is bonded in a 12-coordinate geometry to four equivalent U(1), six equivalent Co(1), and two equivalent Ge(1) atoms. Ge(1) is bonded to six equivalent U(1) and six equivalent Co(1) atoms to form GeU6Co6 cuboctahedra that share corners with six equivalent Ge(1)U6Co6 cuboctahedra, faces with six equivalent Ge(1)U6Co6 cuboctahedra, and faces with two equivalent C(1)U6 octahedra. C(1) is bonded to six equivalent U(1) atoms to form CU6 octahedra that share faces with eight equivalent Ge(1)U6Co6 cuboctahedra.

U6Co12Ge4C crystallizes in the cubic Im-3m space group. U(1) is bonded in a distorted single-bond geometry to eight equivalent Co(1), four equivalent Ge(1), and one C(1) atom. There are four shorter (2.65 Å) and four longer (3.11 Å) U(1)-Co(1) bond lengths. All U(1)-Ge(1) bond lengths are 3.08 Å. The U(1)-C(1) bond length is 2.42 Å. Co(1) is bonded in a 12-coordinate geometry to four equivalent U(1), six equivalent Co(1), and two equivalent Ge(1) atoms. There are four shorter (2.53 Å) and two longer (2.59 Å) Co(1)-Co(1) bond lengths. Both Co(1)-Ge(1) bond lengths are 2.50 Å. Ge(1) is bonded to six equivalent U(1) and six equivalent Co(1) atoms to form GeU6Co6 cuboctahedra that share corners with six equivalent Ge(1)U6Co6 cuboctahedra, faces with six equivalent Ge(1)U6Co6 cuboctahedra, and faces with two equivalent C(1)U6 octahedra. C(1) is bonded to six equivalent U(1) atoms to form CU6 octahedra that share faces with eight equivalent Ge(1)U6Co6 cuboctahedra.

[CIF] data_U6Co12Ge4C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.518 _cell_length_b 7.518 _cell_length_c 7.518 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural U6Co12Ge4C _chemical_formula_sum 'U6 Co12 Ge4 C1' _cell_volume 327.160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.279 0.279 1.0 U U1 1 0.000 0.721 0.721 1.0 U U2 1 0.279 0.000 0.279 1.0 U U3 1 0.279 0.279 0.000 1.0 U U4 1 0.721 0.000 0.721 1.0 U U5 1 0.721 0.721 0.000 1.0 Co Co6 1 0.702 0.351 0.351 1.0 Co Co7 1 0.000 0.351 0.649 1.0 Co Co8 1 0.298 0.649 0.649 1.0 Co Co9 1 0.000 0.649 0.351 1.0 Co Co10 1 0.351 0.702 0.351 1.0 Co Co11 1 0.351 0.351 0.702 1.0 Co Co12 1 0.351 0.000 0.649 1.0 Co Co13 1 0.351 0.649 0.000 1.0 Co Co14 1 0.649 0.000 0.351 1.0 Co Co15 1 0.649 0.649 0.298 1.0 Co Co16 1 0.649 0.298 0.649 1.0 Co Co17 1 0.649 0.351 0.000 1.0 Ge Ge18 1 0.500 0.500 0.500 1.0 Ge Ge19 1 0.000 0.000 0.500 1.0 Ge Ge20 1 0.500 0.000 0.000 1.0 Ge Ge21 1 0.000 0.500 0.000 1.0 C C22 1 0.000 0.000 0.000 1.0 [/CIF]

Li2WCPO7

P2_1/m

monoclinic

Li2WCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form WO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Li(1), one W(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom.

Li2WCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.60 Å. The Li(1)-O(3) bond length is 2.26 Å. The Li(1)-O(4) bond length is 2.56 Å. The Li(1)-O(5) bond length is 2.56 Å. The Li(1)-O(6) bond length is 1.98 Å. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form WO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The W(1)-O(2) bond length is 2.17 Å. The W(1)-O(3) bond length is 2.21 Å. The W(1)-O(4) bond length is 2.15 Å. The W(1)-O(5) bond length is 2.22 Å. Both W(1)-O(1) bond lengths are 2.14 Å. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.34 Å. The C(1)-O(6) bond length is 1.26 Å. P(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.56 Å. Both P(1)-O(1) bond lengths are 1.54 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Li(1), one W(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom.

[CIF] data_Li2PWCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.690 _cell_length_b 4.998 _cell_length_c 8.815 _cell_angle_alpha 84.609 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2PWCO7 _chemical_formula_sum 'Li4 P2 W2 C2 O14' _cell_volume 293.428 _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 0.980 0.257 0.779 1.0 Li Li1 1 0.020 0.743 0.221 1.0 Li Li2 1 0.480 0.743 0.221 1.0 Li Li3 1 0.520 0.257 0.779 1.0 P P4 1 0.250 0.230 0.408 1.0 P P5 1 0.750 0.770 0.592 1.0 W W6 1 0.750 0.290 0.344 1.0 W W7 1 0.250 0.710 0.656 1.0 C C8 1 0.750 0.210 0.055 1.0 C C9 1 0.250 0.790 0.945 1.0 O O10 1 0.934 0.656 0.682 1.0 O O11 1 0.750 0.448 0.106 1.0 O O12 1 0.250 0.993 0.835 1.0 O O13 1 0.750 0.007 0.165 1.0 O O14 1 0.566 0.656 0.682 1.0 O O15 1 0.750 0.681 0.428 1.0 O O16 1 0.250 0.552 0.894 1.0 O O17 1 0.434 0.344 0.318 1.0 O O18 1 0.066 0.344 0.318 1.0 O O19 1 0.250 0.916 0.422 1.0 O O20 1 0.750 0.172 0.915 1.0 O O21 1 0.250 0.828 0.085 1.0 O O22 1 0.750 0.084 0.578 1.0 O O23 1 0.250 0.319 0.572 1.0 [/CIF]

VCoAs

Pnma

orthorhombic

VCoAs crystallizes in the orthorhombic Pnma space group. V(1) is bonded in a 11-coordinate geometry to six equivalent Co(1) and five equivalent As(1) atoms. Co(1) is bonded in a 4-coordinate geometry to six equivalent V(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to five equivalent V(1) and four equivalent Co(1) atoms.

VCoAs crystallizes in the orthorhombic Pnma space group. V(1) is bonded in a 11-coordinate geometry to six equivalent Co(1) and five equivalent As(1) atoms. There are a spread of V(1)-Co(1) bond distances ranging from 2.70-2.85 Å. There are a spread of V(1)-As(1) bond distances ranging from 2.50-2.64 Å. Co(1) is bonded in a 4-coordinate geometry to six equivalent V(1) and four equivalent As(1) atoms. There are a spread of Co(1)-As(1) bond distances ranging from 2.30-2.34 Å. As(1) is bonded in a 9-coordinate geometry to five equivalent V(1) and four equivalent Co(1) atoms.

[CIF] data_VCoAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.729 _cell_length_b 5.997 _cell_length_c 6.881 _cell_angle_alpha 89.997 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoAs _chemical_formula_sum 'V4 Co4 As4' _cell_volume 153.886 _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 V V0 1 0.250 0.526 0.178 1.0 V V1 1 0.750 0.474 0.822 1.0 V V2 1 0.750 0.974 0.678 1.0 V V3 1 0.250 0.026 0.322 1.0 Co Co4 1 0.250 0.642 0.558 1.0 Co Co5 1 0.750 0.358 0.442 1.0 Co Co6 1 0.750 0.858 0.058 1.0 Co Co7 1 0.250 0.142 0.942 1.0 As As8 1 0.250 0.759 0.876 1.0 As As9 1 0.750 0.241 0.124 1.0 As As10 1 0.750 0.741 0.376 1.0 As As11 1 0.250 0.259 0.624 1.0 [/CIF]

Li8MnFe7(BO3)8

P1

triclinic

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(16), one O(23), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Fe(6)O5 trigonal bipyramid, corners with three equivalent Fe(4)O5 trigonal bipyramids, and an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(3)O5 trigonal bipyramids, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(14), one O(18), and one O(24) atom to form LiO4 tetrahedra that share a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with three equivalent Fe(5)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(12), one O(17), one O(5), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and an edgeedge with one Fe(7)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(13), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(6)O5 trigonal bipyramids, and an edgeedge with one Fe(4)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(17), one O(19), one O(21), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(12), one O(14), one O(2), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Fe(7)O5 trigonal bipyramids, and an edgeedge with one Fe(5)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(10), one O(15), one O(20), and one O(22) atom to form LiO4 tetrahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and an edgeedge with one Fe(3)O5 trigonal bipyramid. Mn(1) is bonded to one O(17), one O(21), one O(5), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(7)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Li(6)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(19), one O(21), one O(5), and one O(8) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(18), one O(20), one O(22), and one O(3) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(8)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(15), one O(22), one O(3), one O(4), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(13), one O(16), one O(19), and one O(23) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(6)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(18), one O(2), one O(20), and one O(24) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(8)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(7)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(11), one O(23), one O(4), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(12), one O(2), one O(24), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Li(7)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(15), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(17), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(16), and one O(23) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(14), one O(18), and one O(24) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(19), one O(21), and one O(8) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(10), one O(20), and one O(22) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(5), one Fe(4), one Fe(6), and one B(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(7), one Fe(5), one Fe(7), and one B(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(6), and one B(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Fe(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Fe(7), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(5), one Fe(3), one Fe(6), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Fe(1), and one B(7) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Mn(1), one Fe(7), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(8), one Fe(2), and one B(8) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(5), one Fe(6), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Fe(7), and one B(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(5), one Fe(4), and one B(5) atom. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(7), one Fe(5), and one B(6) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifteenth O site, O(15) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(8), one Fe(3), and one B(1) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one B(5) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one Mn(1), and one B(2) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(5), and one B(6) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(6), one Fe(1), one Fe(4), and one B(7) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(8), one Fe(2), one Fe(5), and one B(8) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(6), one Mn(1), one Fe(1), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(8), one Fe(2), one Fe(3), and one B(8) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), one Fe(6), and one B(5) atom. In the twenty-fourth O site, O(24) is bonded to one Li(3), one Fe(5), one Fe(7), and one B(6) atom to form distorted corner-sharing OLiFe2B tetrahedra.

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(16), one O(23), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Fe(6)O5 trigonal bipyramid, corners with three equivalent Fe(4)O5 trigonal bipyramids, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(1)-O(13) bond length is 1.92 Å. The Li(1)-O(16) bond length is 1.97 Å. The Li(1)-O(23) bond length is 2.01 Å. The Li(1)-O(8) bond length is 2.03 Å. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form LiO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(3)O5 trigonal bipyramids, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Li(2)-O(11) bond length is 2.04 Å. The Li(2)-O(15) bond length is 1.92 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(4) bond length is 1.98 Å. In the third Li site, Li(3) is bonded to one O(10), one O(14), one O(18), and one O(24) atom to form LiO4 tetrahedra that share a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with three equivalent Fe(5)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O5 trigonal bipyramid. The Li(3)-O(10) bond length is 2.03 Å. The Li(3)-O(14) bond length is 1.92 Å. The Li(3)-O(18) bond length is 1.97 Å. The Li(3)-O(24) bond length is 2.02 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(17), one O(5), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Li(7)O4 tetrahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and an edgeedge with one Fe(7)O5 trigonal bipyramid. The Li(4)-O(12) bond length is 2.10 Å. The Li(4)-O(17) bond length is 1.90 Å. The Li(4)-O(5) bond length is 1.99 Å. The Li(4)-O(6) bond length is 1.95 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(13), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(6)O5 trigonal bipyramids, and an edgeedge with one Fe(4)O5 trigonal bipyramid. The Li(5)-O(1) bond length is 2.01 Å. The Li(5)-O(11) bond length is 1.97 Å. The Li(5)-O(13) bond length is 2.10 Å. The Li(5)-O(7) bond length is 1.95 Å. In the sixth Li site, Li(6) is bonded to one O(17), one O(19), one O(21), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(6)-O(17) bond length is 2.09 Å. The Li(6)-O(19) bond length is 1.96 Å. The Li(6)-O(21) bond length is 2.02 Å. The Li(6)-O(8) bond length is 1.97 Å. In the seventh Li site, Li(7) is bonded to one O(12), one O(14), one O(2), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Fe(7)O5 trigonal bipyramids, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Li(7)-O(12) bond length is 1.97 Å. The Li(7)-O(14) bond length is 2.10 Å. The Li(7)-O(2) bond length is 1.98 Å. The Li(7)-O(9) bond length is 1.94 Å. In the eighth Li site, Li(8) is bonded to one O(10), one O(15), one O(20), and one O(22) atom to form LiO4 tetrahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and an edgeedge with one Fe(3)O5 trigonal bipyramid. The Li(8)-O(10) bond length is 1.97 Å. The Li(8)-O(15) bond length is 2.09 Å. The Li(8)-O(20) bond length is 1.97 Å. The Li(8)-O(22) bond length is 2.01 Å. Mn(1) is bonded to one O(17), one O(21), one O(5), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(7)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Li(6)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. The Mn(1)-O(17) bond length is 2.09 Å. The Mn(1)-O(21) bond length is 2.30 Å. The Mn(1)-O(5) bond length is 2.10 Å. The Mn(1)-O(6) bond length is 2.11 Å. The Mn(1)-O(9) bond length is 2.28 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(19), one O(21), one O(5), and one O(8) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(1)-O(16) bond length is 2.28 Å. The Fe(1)-O(19) bond length is 2.05 Å. The Fe(1)-O(21) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 2.26 Å. The Fe(1)-O(8) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(18), one O(20), one O(22), and one O(3) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(8)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.09 Å. The Fe(2)-O(18) bond length is 2.28 Å. The Fe(2)-O(20) bond length is 2.03 Å. The Fe(2)-O(22) bond length is 2.04 Å. The Fe(2)-O(3) bond length is 2.26 Å. In the third Fe site, Fe(3) is bonded to one O(15), one O(22), one O(3), one O(4), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(3)-O(15) bond length is 2.01 Å. The Fe(3)-O(22) bond length is 2.25 Å. The Fe(3)-O(3) bond length is 2.10 Å. The Fe(3)-O(4) bond length is 2.06 Å. The Fe(3)-O(7) bond length is 2.27 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(13), one O(16), one O(19), and one O(23) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(6)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(4)-O(1) bond length is 2.24 Å. The Fe(4)-O(13) bond length is 2.00 Å. The Fe(4)-O(16) bond length is 2.08 Å. The Fe(4)-O(19) bond length is 2.26 Å. The Fe(4)-O(23) bond length is 2.09 Å. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(18), one O(2), one O(20), and one O(24) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(8)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(7)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. The Fe(5)-O(14) bond length is 2.00 Å. The Fe(5)-O(18) bond length is 2.09 Å. The Fe(5)-O(2) bond length is 2.23 Å. The Fe(5)-O(20) bond length is 2.28 Å. The Fe(5)-O(24) bond length is 2.08 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(11), one O(23), one O(4), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(6)-O(1) bond length is 2.01 Å. The Fe(6)-O(11) bond length is 2.07 Å. The Fe(6)-O(23) bond length is 2.24 Å. The Fe(6)-O(4) bond length is 2.29 Å. The Fe(6)-O(7) bond length is 2.08 Å. In the seventh Fe site, Fe(7) is bonded to one O(12), one O(2), one O(24), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Li(7)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Fe(7)-O(12) bond length is 2.00 Å. The Fe(7)-O(2) bond length is 2.07 Å. The Fe(7)-O(24) bond length is 2.23 Å. The Fe(7)-O(6) bond length is 2.28 Å. The Fe(7)-O(9) bond length is 2.10 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(15), one O(3), and one O(4) atom. The B(1)-O(15) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(4) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(17), one O(5), and one O(6) atom. The B(2)-O(17) bond length is 1.38 Å. The B(2)-O(5) bond length is 1.40 Å. The B(2)-O(6) bond length is 1.40 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(7) atom. The B(3)-O(1) bond length is 1.40 Å. The B(3)-O(11) bond length is 1.38 Å. The B(3)-O(7) bond length is 1.40 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(9) atom. The B(4)-O(12) bond length is 1.39 Å. The B(4)-O(2) bond length is 1.39 Å. The B(4)-O(9) bond length is 1.40 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(16), and one O(23) atom. The B(5)-O(13) bond length is 1.39 Å. The B(5)-O(16) bond length is 1.39 Å. The B(5)-O(23) bond length is 1.40 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(14), one O(18), and one O(24) atom. The B(6)-O(14) bond length is 1.39 Å. The B(6)-O(18) bond length is 1.39 Å. The B(6)-O(24) bond length is 1.40 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(19), one O(21), and one O(8) atom. The B(7)-O(19) bond length is 1.41 Å. The B(7)-O(21) bond length is 1.39 Å. The B(7)-O(8) bond length is 1.38 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(10), one O(20), and one O(22) atom. The B(8)-O(10) bond length is 1.38 Å. The B(8)-O(20) bond length is 1.41 Å. The B(8)-O(22) bond length is 1.39 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(5), one Fe(4), one Fe(6), and one B(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(7), one Fe(5), one Fe(7), and one B(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(6), and one B(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Fe(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Fe(7), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(5), one Fe(3), one Fe(6), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Fe(1), and one B(7) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Mn(1), one Fe(7), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(8), one Fe(2), and one B(8) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(5), one Fe(6), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Fe(7), and one B(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(5), one Fe(4), and one B(5) atom. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(7), one Fe(5), and one B(6) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifteenth O site, O(15) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(8), one Fe(3), and one B(1) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one B(5) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one Mn(1), and one B(2) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(5), and one B(6) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(6), one Fe(1), one Fe(4), and one B(7) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(8), one Fe(2), one Fe(5), and one B(8) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(6), one Mn(1), one Fe(1), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(8), one Fe(2), one Fe(3), and one B(8) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), one Fe(6), and one B(5) atom. In the twenty-fourth O site, O(24) is bonded to one Li(3), one Fe(5), one Fe(7), and one B(6) atom to form distorted corner-sharing OLiFe2B tetrahedra.

[CIF] data_Li8MnFe7(BO3)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.219 _cell_length_b 5.227 _cell_length_c 20.804 _cell_angle_alpha 91.735 _cell_angle_beta 89.143 _cell_angle_gamma 119.899 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8MnFe7(BO3)8 _chemical_formula_sum 'Li8 Mn1 Fe7 B8 O24' _cell_volume 491.810 _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 0.020 0.673 0.333 1.0 Li Li1 1 0.981 0.654 0.084 1.0 Li Li2 1 0.016 0.670 0.835 1.0 Li Li3 1 0.978 0.656 0.582 1.0 Li Li4 1 0.014 0.355 0.208 1.0 Li Li5 1 0.988 0.344 0.458 1.0 Li Li6 1 0.015 0.345 0.708 1.0 Li Li7 1 0.988 0.340 0.959 1.0 Mn Mn8 1 0.326 0.326 0.568 1.0 Fe Fe9 1 0.653 0.672 0.439 1.0 Fe Fe10 1 0.652 0.672 0.940 1.0 Fe Fe11 1 0.322 0.319 0.066 1.0 Fe Fe12 1 0.682 0.002 0.315 1.0 Fe Fe13 1 0.680 0.002 0.816 1.0 Fe Fe14 1 0.346 0.012 0.191 1.0 Fe Fe15 1 0.330 0.996 0.693 1.0 B B16 1 0.664 0.996 0.063 1.0 B B17 1 0.660 0.997 0.563 1.0 B B18 1 0.666 0.671 0.188 1.0 B B19 1 0.668 0.669 0.690 1.0 B B20 1 0.338 0.332 0.313 1.0 B B21 1 0.336 0.331 0.814 1.0 B B22 1 0.336 0.009 0.437 1.0 B B23 1 0.331 0.003 0.938 1.0 O O24 1 0.679 0.935 0.208 1.0 O O25 1 0.684 0.934 0.709 1.0 O O26 1 0.677 0.741 0.048 1.0 O O27 1 0.399 0.977 0.082 1.0 O O28 1 0.681 0.747 0.547 1.0 O O29 1 0.391 0.967 0.584 1.0 O O30 1 0.391 0.423 0.174 1.0 O O31 1 0.081 0.739 0.430 1.0 O O32 1 0.396 0.420 0.675 1.0 O O33 1 0.078 0.733 0.931 1.0 O O34 1 0.922 0.658 0.180 1.0 O O35 1 0.923 0.650 0.683 1.0 O O36 1 0.085 0.355 0.307 1.0 O O37 1 0.084 0.354 0.808 1.0 O O38 1 0.917 0.271 0.057 1.0 O O39 1 0.604 0.579 0.331 1.0 O O40 1 0.906 0.274 0.556 1.0 O O41 1 0.602 0.577 0.832 1.0 O O42 1 0.612 0.034 0.422 1.0 O O43 1 0.608 0.029 0.923 1.0 O O44 1 0.325 0.259 0.457 1.0 O O45 1 0.323 0.255 0.959 1.0 O O46 1 0.323 0.063 0.298 1.0 O O47 1 0.321 0.061 0.799 1.0 [/CIF]

Sr2YTi2TlO7

P4/mmm

tetragonal

Sr2YTi2TlO7 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Ti(1) is bonded to one O(2) and four equivalent O(1) atoms to form TiO5 square pyramids that share a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Ti(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and edges with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ti(1), and one Tl(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra are not tilted.

Sr2YTi2TlO7 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(2) atoms. The Sr(1)-O(3) bond length is 2.38 Å. All Sr(1)-O(2) bond lengths are 2.79 Å. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Y(1)-O(1) bond lengths are 2.45 Å. Ti(1) is bonded to one O(2) and four equivalent O(1) atoms to form TiO5 square pyramids that share a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Ti(1)O5 square pyramids. The corner-sharing octahedra are not tilted. The Ti(1)-O(2) bond length is 1.90 Å. All Ti(1)-O(1) bond lengths are 1.98 Å. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and edges with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Tl(1)-O(2) bond lengths are 2.74 Å. All Tl(1)-O(3) bond lengths are 2.77 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ti(1), and one Tl(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Sr2YTi2TlO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.910 _cell_length_b 3.910 _cell_length_c 12.829 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YTi2TlO7 _chemical_formula_sum 'Sr2 Y1 Ti2 Tl1 O7' _cell_volume 196.180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.814 1.0 Sr Sr1 1 0.000 0.000 0.186 1.0 Y Y2 1 0.000 0.000 0.500 1.0 Ti Ti3 1 0.500 0.500 0.638 1.0 Ti Ti4 1 0.500 0.500 0.362 1.0 Tl Tl5 1 0.500 0.500 0.000 1.0 O O6 1 0.000 0.500 0.615 1.0 O O7 1 0.500 0.000 0.615 1.0 O O8 1 0.000 0.500 0.385 1.0 O O9 1 0.500 0.000 0.385 1.0 O O10 1 0.500 0.500 0.787 1.0 O O11 1 0.500 0.500 0.213 1.0 O O12 1 0.000 0.000 0.000 1.0 [/CIF]

NaMg14Hf

Amm2

orthorhombic

NaMg14Hf crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(6); four Mg(3,3,3); four Mg(5,5); and two equivalent Hf(1) atoms to form NaHf2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with six equivalent Na(1)Hf2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; faces with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(7)HfMg11 cuboctahedra. There are eleven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); two equivalent Mg(6); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Hf(1)Na2Mg10 cuboctahedra; corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(7)HfMg11 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); two equivalent Mg(7); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Hf2Mg10 cuboctahedra; corners with six equivalent Mg(2)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(6)NaMg11 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Hf(1) atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded 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 to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; corners with four equivalent Hf(1)Na2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Hf(1) atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. In the sixth Mg site, Mg(4) is bonded 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 to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; corners with four equivalent Hf(1)Na2Mg10 cuboctahedra; corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. In the seventh Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Hf(1) atom to form distorted MgNaHfMg10 cuboctahedra that share corners with four equivalent Mg(7)HfMg11 cuboctahedra; corners with four equivalent Mg(6)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(7)HfMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(5)NaHfMg10 cuboctahedra; edges with two equivalent Mg(6)NaMg11 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Hf2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Hf(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(3,3)Na2Hf2Mg8 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. In the eighth Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Hf(1) atom to form distorted MgNaHfMg10 cuboctahedra that share corners with four equivalent Mg(7)HfMg11 cuboctahedra; corners with four equivalent Mg(6)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(7)HfMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(5)NaHfMg10 cuboctahedra; edges with two equivalent Mg(6)NaMg11 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Hf2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Hf(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. In the ninth Mg site, Mg(6) is bonded to one Na(1); one Mg(1); two Mg(3,3); two Mg(4,4); two equivalent Mg(7); and four Mg(5,5) atoms to form distorted MgNaMg11 cuboctahedra that share corners with four equivalent Mg(7)HfMg11 cuboctahedra; corners with six equivalent Mg(6)NaMg11 cuboctahedra; corners with eight Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(7)HfMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with four Mg(5,5)NaHfMg10 cuboctahedra; a faceface with one Na(1)Hf2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with two Mg(3,3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with three equivalent Mg(2)Mg12 cuboctahedra; faces with three equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. In the tenth Mg site, Mg(7) is bonded to one Mg(2); two Mg(3,3); two Mg(4,4); two equivalent Mg(6); four Mg(5,5); and one Hf(1) atom to form MgHfMg11 cuboctahedra that share corners with four equivalent Mg(6)NaMg11 cuboctahedra; corners with six equivalent Mg(7)HfMg11 cuboctahedra; corners with eight Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(6)NaMg11 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with four Mg(5,5)NaHfMg10 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Hf(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with two Mg(3,3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with three equivalent Na(1)Hf2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. In the eleventh Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Hf(1) atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. Hf(1) is bonded to two equivalent Na(1); two equivalent Mg(7); four Mg(3,3,3); and four Mg(5,5) atoms to form HfNa2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Hf(1)Na2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(6)NaMg11 cuboctahedra.

NaMg14Hf crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(6); four Mg(3,3,3); four Mg(5,5); and two equivalent Hf(1) atoms to form NaHf2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with six equivalent Na(1)Hf2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; faces with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(7)HfMg11 cuboctahedra. Both Na(1)-Mg(6) bond lengths are 3.19 Å. There are two shorter (3.17 Å) and two longer (3.27 Å) Na(1)-Mg(3,3,3) bond lengths. All Na(1)-Mg(5,5) bond lengths are 3.20 Å. Both Na(1)-Hf(1) bond lengths are 3.25 Å. There are eleven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); two equivalent Mg(6); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Hf(1)Na2Mg10 cuboctahedra; corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(7)HfMg11 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.25 Å. Both Mg(1)-Mg(6) bond lengths are 3.18 Å. All Mg(1)-Mg(4,4) bond lengths are 3.22 Å. All Mg(1)-Mg(5,5) bond lengths are 3.20 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); two equivalent Mg(7); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Hf2Mg10 cuboctahedra; corners with six equivalent Mg(2)Mg12 cuboctahedra; corners with eight Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(6)NaMg11 cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.17 Å. There are two shorter (3.21 Å) and two longer (3.23 Å) Mg(2)-Mg(4,4) bond lengths. All Mg(2)-Mg(5,5) bond lengths are 3.16 Å. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Hf(1) atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. There is one shorter (3.19 Å) and one longer (3.31 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 3.16 Å. Both Mg(3)-Mg(6) bond lengths are 3.21 Å. Both Mg(3)-Mg(7) bond lengths are 3.17 Å. There is one shorter (3.18 Å) and one longer (3.26 Å) Mg(3)-Hf(1) bond length. In the fourth Mg site, Mg(4) is bonded 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 to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; corners with four equivalent Hf(1)Na2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.25 Å. Both Mg(4)-Mg(5) bond lengths are 3.18 Å. Both Mg(4)-Mg(6) bond lengths are 3.17 Å. Both Mg(4)-Mg(7) bond lengths are 3.21 Å. In the fifth Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Hf(1) atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. There is one shorter (3.19 Å) and one longer (3.31 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 3.16 Å. Both Mg(3)-Mg(6) bond lengths are 3.21 Å. Both Mg(3)-Mg(7) bond lengths are 3.17 Å. There is one shorter (3.18 Å) and one longer (3.26 Å) Mg(3)-Hf(1) bond length. In the sixth Mg site, Mg(4) is bonded 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 to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; corners with four equivalent Hf(1)Na2Mg10 cuboctahedra; corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.25 Å. Both Mg(4)-Mg(5) bond lengths are 3.18 Å. Both Mg(4)-Mg(6) bond lengths are 3.17 Å. Both Mg(4)-Mg(7) bond lengths are 3.21 Å. In the seventh Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Hf(1) atom to form distorted MgNaHfMg10 cuboctahedra that share corners with four equivalent Mg(7)HfMg11 cuboctahedra; corners with four equivalent Mg(6)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(7)HfMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(5)NaHfMg10 cuboctahedra; edges with two equivalent Mg(6)NaMg11 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Hf2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Hf(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(3,3)Na2Hf2Mg8 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. There is one shorter (3.17 Å) and one longer (3.33 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.19 Å) and one longer (3.25 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.17 Å) and one longer (3.27 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Hf(1) bond length is 3.15 Å. In the eighth Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Hf(1) atom to form distorted MgNaHfMg10 cuboctahedra that share corners with four equivalent Mg(7)HfMg11 cuboctahedra; corners with four equivalent Mg(6)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(7)HfMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(5)NaHfMg10 cuboctahedra; edges with two equivalent Mg(6)NaMg11 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Hf2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Hf(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. There is one shorter (3.19 Å) and one longer (3.25 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.17 Å) and one longer (3.27 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Hf(1) bond length is 3.15 Å. In the ninth Mg site, Mg(6) is bonded to one Na(1); one Mg(1); two Mg(3,3); two Mg(4,4); two equivalent Mg(7); and four Mg(5,5) atoms to form distorted MgNaMg11 cuboctahedra that share corners with four equivalent Mg(7)HfMg11 cuboctahedra; corners with six equivalent Mg(6)NaMg11 cuboctahedra; corners with eight Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(7)HfMg11 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with four Mg(5,5)NaHfMg10 cuboctahedra; a faceface with one Na(1)Hf2Mg10 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with two Mg(3,3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with three equivalent Mg(2)Mg12 cuboctahedra; faces with three equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. Both Mg(6)-Mg(7) bond lengths are 3.25 Å. In the tenth Mg site, Mg(7) is bonded to one Mg(2); two Mg(3,3); two Mg(4,4); two equivalent Mg(6); four Mg(5,5); and one Hf(1) atom to form MgHfMg11 cuboctahedra that share corners with four equivalent Mg(6)NaMg11 cuboctahedra; corners with six equivalent Mg(7)HfMg11 cuboctahedra; corners with eight Mg(5,5)NaHfMg10 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(6)NaMg11 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with four Mg(5,5)NaHfMg10 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Hf(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two Mg(4,4)Mg12 cuboctahedra; faces with two Mg(3,3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with three equivalent Na(1)Hf2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; and faces with four Mg(5,5)NaHfMg10 cuboctahedra. The Mg(7)-Hf(1) bond length is 3.16 Å. In the eleventh Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Hf(1) atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six Mg(3,3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four equivalent Mg(5)NaHfMg10 cuboctahedra; edges with four equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(6)NaMg11 cuboctahedra; faces with two equivalent Hf(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaHfMg10 cuboctahedra. Both Mg(3)-Mg(5) bond lengths are 3.16 Å. Both Mg(3)-Mg(6) bond lengths are 3.21 Å. Both Mg(3)-Mg(7) bond lengths are 3.17 Å. There is one shorter (3.18 Å) and one longer (3.26 Å) Mg(3)-Hf(1) bond length. Hf(1) is bonded to two equivalent Na(1); two equivalent Mg(7); four Mg(3,3,3); and four Mg(5,5) atoms to form HfNa2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Hf(1)Na2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Na(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(7)HfMg11 cuboctahedra; edges with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; edges with eight Mg(5,5)NaHfMg10 cuboctahedra; faces with two equivalent Na(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(7)HfMg11 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with four Mg(3,3,3)Na2Hf2Mg8 cuboctahedra; faces with four Mg(5,5)NaHfMg10 cuboctahedra; and faces with six equivalent Mg(6)NaMg11 cuboctahedra.

[CIF] data_NaHfMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.439 _cell_length_b 6.503 _cell_length_c 10.296 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.326 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfMg14 _chemical_formula_sum 'Na1 Hf1 Mg14' _cell_volume 372.119 _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 0.169 0.335 0.125 1.0 Hf Hf1 1 0.174 0.837 0.125 1.0 Mg Mg2 1 0.167 0.333 0.625 1.0 Mg Mg3 1 0.166 0.833 0.625 1.0 Mg Mg4 1 0.662 0.336 0.125 1.0 Mg Mg5 1 0.667 0.334 0.625 1.0 Mg Mg6 1 0.662 0.826 0.125 1.0 Mg Mg7 1 0.667 0.834 0.625 1.0 Mg Mg8 1 0.332 0.160 0.375 1.0 Mg Mg9 1 0.332 0.160 0.875 1.0 Mg Mg10 1 0.332 0.672 0.375 1.0 Mg Mg11 1 0.332 0.672 0.875 1.0 Mg Mg12 1 0.830 0.165 0.376 1.0 Mg Mg13 1 0.830 0.165 0.874 1.0 Mg Mg14 1 0.839 0.670 0.373 1.0 Mg Mg15 1 0.839 0.670 0.877 1.0 [/CIF]

YbNi2Si2

I4/mmm

tetragonal

YbNi2Si2 crystallizes in the tetragonal I4/mmm space group. Yb(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Si(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to four equivalent Yb(1) and four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Yb(1), four equivalent Ni(1), and one Si(1) atom.

YbNi2Si2 crystallizes in the tetragonal I4/mmm space group. Yb(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Si(1) atoms. All Yb(1)-Ni(1) bond lengths are 3.08 Å. All Yb(1)-Si(1) bond lengths are 3.05 Å. Ni(1) is bonded in a 8-coordinate geometry to four equivalent Yb(1) and four equivalent Si(1) atoms. All Ni(1)-Si(1) bond lengths are 2.28 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Yb(1), four equivalent Ni(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.45 Å.

[CIF] data_Yb(SiNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.955 _cell_length_b 3.955 _cell_length_c 5.480 _cell_angle_alpha 111.151 _cell_angle_beta 111.151 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(SiNi)2 _chemical_formula_sum 'Yb1 Si2 Ni2' _cell_volume 73.722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.630 0.630 0.260 1.0 Si Si2 1 0.370 0.370 0.740 1.0 Ni Ni3 1 0.750 0.250 0.500 1.0 Ni Ni4 1 0.250 0.750 0.500 1.0 [/CIF]

Gd5Pb3

P6_3/mcm

hexagonal

Gd5Pb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Gd site, Gd(2) is bonded in a 5-coordinate geometry to five equivalent Pb(1) atoms. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Gd(1) and five equivalent Gd(2) atoms.

Gd5Pb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. All Gd(1)-Pb(1) bond lengths are 3.29 Å. In the second Gd site, Gd(2) is bonded in a 5-coordinate geometry to five equivalent Pb(1) atoms. There are a spread of Gd(2)-Pb(1) bond distances ranging from 3.14-3.61 Å. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Gd(1) and five equivalent Gd(2) atoms.

[CIF] data_Gd5Pb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.191 _cell_length_b 9.191 _cell_length_c 6.648 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd5Pb3 _chemical_formula_sum 'Gd10 Pb6' _cell_volume 486.336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.667 0.333 0.000 1.0 Gd Gd1 1 0.333 0.667 1.000 1.0 Gd Gd2 1 0.333 0.667 0.500 1.0 Gd Gd3 1 0.667 0.333 0.500 1.0 Gd Gd4 1 0.761 0.761 0.750 1.0 Gd Gd5 1 0.239 1.000 0.750 1.0 Gd Gd6 1 0.000 0.239 0.750 1.0 Gd Gd7 1 0.239 0.239 0.250 1.0 Gd Gd8 1 0.761 1.000 0.250 1.0 Gd Gd9 1 0.000 0.761 0.250 1.0 Pb Pb10 1 0.391 0.391 0.750 1.0 Pb Pb11 1 0.609 0.000 0.750 1.0 Pb Pb12 1 1.000 0.609 0.750 1.0 Pb Pb13 1 0.609 0.609 0.250 1.0 Pb Pb14 1 0.391 1.000 0.250 1.0 Pb Pb15 1 1.000 0.391 0.250 1.0 [/CIF]

NaCuN

Amm2

orthorhombic

NaCuN crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to six equivalent Cu(1) and six equivalent N(1) atoms to form a mixture of distorted face and edge-sharing NaCu6N6 cuboctahedra. Cu(1) is bonded in a trigonal planar geometry to six equivalent Na(1) and three equivalent N(1) atoms. N(1) is bonded in a distorted trigonal planar geometry to six equivalent Na(1) and three equivalent Cu(1) atoms.

NaCuN crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to six equivalent Cu(1) and six equivalent N(1) atoms to form a mixture of distorted face and edge-sharing NaCu6N6 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.88 Å) Na(1)-Cu(1) bond lengths. There are two shorter (2.76 Å) and four longer (2.89 Å) Na(1)-N(1) bond lengths. Cu(1) is bonded in a trigonal planar geometry to six equivalent Na(1) and three equivalent N(1) atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Cu(1)-N(1) bond lengths. N(1) is bonded in a distorted trigonal planar geometry to six equivalent Na(1) and three equivalent Cu(1) atoms.

[CIF] data_NaCuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.353 _cell_length_b 3.276 _cell_length_c 4.230 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.781 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCuN _chemical_formula_sum 'Na1 Cu1 N1' _cell_volume 39.926 _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 0.455 0.910 0.000 1.0 Cu Cu1 1 0.108 0.216 0.500 1.0 N N2 1 0.770 0.541 0.500 1.0 [/CIF]

Al(V4Ge)3

Pmmm

orthorhombic

Al(V4Ge)3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one V(1), one V(2), four equivalent V(3), two equivalent Al(1), and two equivalent Ge(2) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one V(1), one V(2), four equivalent V(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. In the third V site, V(3) is bonded in a 14-coordinate geometry to two equivalent V(1), two equivalent V(2), two equivalent V(3), two equivalent V(4), two equivalent V(5), one Al(1), one Ge(1), and two equivalent Ge(2) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to two equivalent V(4), four equivalent V(3), two equivalent Al(1), and two equivalent Ge(2) atoms. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to two equivalent V(5), four equivalent V(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. Al(1) is bonded to four equivalent V(1), four equivalent V(3), and four equivalent V(4) atoms to form AlV12 cuboctahedra that share edges with two equivalent Ge(1)V12 cuboctahedra, edges with four equivalent Al(1)V12 cuboctahedra, and faces with eight equivalent Ge(2)V12 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to four equivalent V(2), four equivalent V(3), and four equivalent V(5) atoms to form GeV12 cuboctahedra that share edges with two equivalent Al(1)V12 cuboctahedra, edges with four equivalent Ge(1)V12 cuboctahedra, and faces with eight equivalent Ge(2)V12 cuboctahedra. In the second Ge site, Ge(2) is bonded to two equivalent V(1), two equivalent V(2), two equivalent V(4), two equivalent V(5), and four equivalent V(3) atoms to form GeV12 cuboctahedra that share edges with six equivalent Ge(2)V12 cuboctahedra, faces with four equivalent Al(1)V12 cuboctahedra, and faces with four equivalent Ge(1)V12 cuboctahedra.

Al(V4Ge)3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one V(1), one V(2), four equivalent V(3), two equivalent Al(1), and two equivalent Ge(2) atoms. The V(1)-V(1) bond length is 2.37 Å. The V(1)-V(2) bond length is 2.37 Å. All V(1)-V(3) bond lengths are 2.92 Å. Both V(1)-Al(1) bond lengths are 2.66 Å. Both V(1)-Ge(2) bond lengths are 2.66 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to one V(1), one V(2), four equivalent V(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. The V(2)-V(2) bond length is 2.38 Å. All V(2)-V(3) bond lengths are 2.91 Å. Both V(2)-Ge(1) bond lengths are 2.66 Å. Both V(2)-Ge(2) bond lengths are 2.65 Å. In the third V site, V(3) is bonded in a 14-coordinate geometry to two equivalent V(1), two equivalent V(2), two equivalent V(3), two equivalent V(4), two equivalent V(5), one Al(1), one Ge(1), and two equivalent Ge(2) atoms. There is one shorter (2.37 Å) and one longer (2.38 Å) V(3)-V(3) bond length. Both V(3)-V(4) bond lengths are 2.92 Å. Both V(3)-V(5) bond lengths are 2.90 Å. The V(3)-Al(1) bond length is 2.67 Å. The V(3)-Ge(1) bond length is 2.64 Å. Both V(3)-Ge(2) bond lengths are 2.66 Å. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to two equivalent V(4), four equivalent V(3), two equivalent Al(1), and two equivalent Ge(2) atoms. There is one shorter (2.37 Å) and one longer (2.38 Å) V(4)-V(4) bond length. Both V(4)-Al(1) bond lengths are 2.66 Å. Both V(4)-Ge(2) bond lengths are 2.66 Å. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to two equivalent V(5), four equivalent V(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. There is one shorter (2.37 Å) and one longer (2.38 Å) V(5)-V(5) bond length. Both V(5)-Ge(1) bond lengths are 2.66 Å. Both V(5)-Ge(2) bond lengths are 2.65 Å. Al(1) is bonded to four equivalent V(1), four equivalent V(3), and four equivalent V(4) atoms to form AlV12 cuboctahedra that share edges with two equivalent Ge(1)V12 cuboctahedra, edges with four equivalent Al(1)V12 cuboctahedra, and faces with eight equivalent Ge(2)V12 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to four equivalent V(2), four equivalent V(3), and four equivalent V(5) atoms to form GeV12 cuboctahedra that share edges with two equivalent Al(1)V12 cuboctahedra, edges with four equivalent Ge(1)V12 cuboctahedra, and faces with eight equivalent Ge(2)V12 cuboctahedra. In the second Ge site, Ge(2) is bonded to two equivalent V(1), two equivalent V(2), two equivalent V(4), two equivalent V(5), and four equivalent V(3) atoms to form GeV12 cuboctahedra that share edges with six equivalent Ge(2)V12 cuboctahedra, faces with four equivalent Al(1)V12 cuboctahedra, and faces with four equivalent Ge(1)V12 cuboctahedra.

[CIF] data_Al(V4Ge)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.754 _cell_length_b 4.754 _cell_length_c 9.494 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(V4Ge)3 _chemical_formula_sum 'Al1 V12 Ge3' _cell_volume 214.549 _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 Al Al0 1 0.500 0.500 0.500 1.0 V V1 1 0.500 0.000 0.625 1.0 V V2 1 0.500 0.000 0.125 1.0 V V3 1 0.750 0.500 0.249 1.0 V V4 1 0.750 0.500 0.751 1.0 V V5 1 0.000 0.749 0.500 1.0 V V6 1 0.000 0.749 0.000 1.0 V V7 1 0.500 0.000 0.375 1.0 V V8 1 0.500 0.000 0.875 1.0 V V9 1 0.250 0.500 0.249 1.0 V V10 1 0.250 0.500 0.751 1.0 V V11 1 0.000 0.251 0.500 1.0 V V12 1 0.000 0.251 0.000 1.0 Ge Ge13 1 0.500 0.500 0.000 1.0 Ge Ge14 1 0.000 0.000 0.249 1.0 Ge Ge15 1 0.000 0.000 0.751 1.0 [/CIF]

RhBi

P6_3/mmc

hexagonal

RhBi crystallizes in the hexagonal P6_3/mmc space group. Rh(1) is bonded to two equivalent Rh(1) and six equivalent Bi(1) atoms to form a mixture of distorted edge, corner, and face-sharing RhBi6Rh2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. Bi(1) is bonded in a 6-coordinate geometry to six equivalent Rh(1) atoms.

RhBi crystallizes in the hexagonal P6_3/mmc space group. Rh(1) is bonded to two equivalent Rh(1) and six equivalent Bi(1) atoms to form a mixture of distorted edge, corner, and face-sharing RhBi6Rh2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. Both Rh(1)-Rh(1) bond lengths are 2.84 Å. All Rh(1)-Bi(1) bond lengths are 2.78 Å. Bi(1) is bonded in a 6-coordinate geometry to six equivalent Rh(1) atoms.

[CIF] data_BiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.134 _cell_length_b 4.134 _cell_length_c 5.687 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.002 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiRh _chemical_formula_sum 'Bi2 Rh2' _cell_volume 84.176 _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 Bi Bi0 1 0.667 0.333 0.750 1.0 Bi Bi1 1 0.333 0.667 0.250 1.0 Rh Rh2 1 0.000 0.000 0.500 1.0 Rh Rh3 1 0.000 0.000 0.000 1.0 [/CIF]

Sc2RhCu

Fm-3m

cubic

Sc2RhCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to four equivalent Rh(1) and four equivalent Cu(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms.

Sc2RhCu is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to four equivalent Rh(1) and four equivalent Cu(1) atoms. All Sc(1)-Rh(1) bond lengths are 2.80 Å. All Sc(1)-Cu(1) bond lengths are 2.80 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms.

[CIF] data_Sc2CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.569 _cell_length_b 4.569 _cell_length_c 4.569 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuRh _chemical_formula_sum 'Sc2 Cu1 Rh1' _cell_volume 67.464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.750 0.750 0.750 1.0 Sc Sc1 1 0.250 0.250 0.250 1.0 Cu Cu2 1 0.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

KCN3O2

P2_1/c

monoclinic

KCN3O2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one N(3), three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. C(1) is bonded in a linear geometry to one N(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one N(3), one O(1), and one O(2) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one K(1), one C(1), and one N(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent K(1) and one N(2) atom.

KCN3O2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one N(3), three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. The K(1)-N(3) bond length is 2.99 Å. There are a spread of K(1)-N(1) bond distances ranging from 2.89-3.16 Å. There is one shorter (2.98 Å) and one longer (2.99 Å) K(1)-O(1) bond length. There are a spread of K(1)-O(2) bond distances ranging from 3.02-3.22 Å. C(1) is bonded in a linear geometry to one N(1) and one N(3) atom. The C(1)-N(1) bond length is 1.18 Å. The C(1)-N(3) bond length is 1.32 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one N(3), one O(1), and one O(2) atom. The N(2)-N(3) bond length is 1.35 Å. The N(2)-O(1) bond length is 1.26 Å. The N(2)-O(2) bond length is 1.26 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one K(1), one C(1), and one N(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent K(1) and one N(2) atom.

[CIF] data_KCN3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.789 _cell_length_b 6.971 _cell_length_c 8.722 _cell_angle_alpha 70.997 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCN3O2 _chemical_formula_sum 'K4 C4 N12 O8' _cell_volume 447.769 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.095 0.148 0.651 1.0 K K1 1 0.405 0.148 0.151 1.0 K K2 1 0.905 0.852 0.349 1.0 K K3 1 0.595 0.852 0.849 1.0 C C4 1 0.567 0.570 0.292 1.0 C C5 1 0.067 0.430 0.208 1.0 C C6 1 0.933 0.570 0.792 1.0 C C7 1 0.433 0.430 0.708 1.0 N N8 1 0.052 0.254 0.272 1.0 N N9 1 0.701 0.299 0.457 1.0 N N10 1 0.799 0.299 0.957 1.0 N N11 1 0.948 0.746 0.728 1.0 N N12 1 0.448 0.254 0.772 1.0 N N13 1 0.930 0.370 0.853 1.0 N N14 1 0.070 0.630 0.147 1.0 N N15 1 0.552 0.746 0.228 1.0 N N16 1 0.299 0.701 0.543 1.0 N N17 1 0.570 0.370 0.353 1.0 N N18 1 0.201 0.701 0.043 1.0 N N19 1 0.430 0.630 0.647 1.0 O O20 1 0.697 0.419 0.993 1.0 O O21 1 0.803 0.419 0.493 1.0 O O22 1 0.303 0.581 0.007 1.0 O O23 1 0.283 0.890 0.485 1.0 O O24 1 0.217 0.890 0.985 1.0 O O25 1 0.197 0.581 0.507 1.0 O O26 1 0.783 0.110 0.015 1.0 O O27 1 0.717 0.110 0.515 1.0 [/CIF]

Pb5P3O13

P2_1

monoclinic

Pb5P3O13 crystallizes in the monoclinic P2_1 space group. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(6), and one O(7) atom. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(13), one O(4), and one O(8) atom. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(5), and one O(9) atom. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the fifth Pb site, Pb(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(4), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(11), one O(2), one O(5), and one O(8) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(12), one O(3), one O(6), and one O(9) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Pb(4), one Pb(5), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(4), one Pb(5), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pb(4), one Pb(5), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pb(2), one Pb(4), one Pb(5), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Pb(3), one Pb(4), one Pb(5), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(4), one Pb(5), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Pb(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pb(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Pb(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Pb(2), one Pb(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Pb(1), one Pb(2), and one Pb(3) atom.

Pb5P3O13 crystallizes in the monoclinic P2_1 space group. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(6), and one O(7) atom. The Pb(1)-O(10) bond length is 2.68 Å. The Pb(1)-O(12) bond length is 2.46 Å. The Pb(1)-O(13) bond length is 2.24 Å. The Pb(1)-O(6) bond length is 2.51 Å. The Pb(1)-O(7) bond length is 2.41 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(13), one O(4), and one O(8) atom. The Pb(2)-O(10) bond length is 2.54 Å. The Pb(2)-O(11) bond length is 2.72 Å. The Pb(2)-O(13) bond length is 2.47 Å. The Pb(2)-O(4) bond length is 2.61 Å. The Pb(2)-O(8) bond length is 2.46 Å. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(5), and one O(9) atom. The Pb(3)-O(11) bond length is 2.47 Å. The Pb(3)-O(12) bond length is 2.77 Å. The Pb(3)-O(13) bond length is 2.40 Å. The Pb(3)-O(5) bond length is 2.54 Å. The Pb(3)-O(9) bond length is 2.48 Å. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Pb(4)-O(1) bond length is 2.59 Å. The Pb(4)-O(2) bond length is 2.59 Å. The Pb(4)-O(3) bond length is 2.59 Å. The Pb(4)-O(4) bond length is 2.65 Å. The Pb(4)-O(5) bond length is 2.70 Å. The Pb(4)-O(6) bond length is 2.73 Å. In the fifth Pb site, Pb(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Pb(5)-O(1) bond length is 2.62 Å. The Pb(5)-O(2) bond length is 2.62 Å. The Pb(5)-O(3) bond length is 2.61 Å. The Pb(5)-O(4) bond length is 2.73 Å. The Pb(5)-O(5) bond length is 2.73 Å. The Pb(5)-O(6) bond length is 2.74 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(4), and one O(7) atom. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(10) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(11), one O(2), one O(5), and one O(8) atom. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.56 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(12), one O(3), one O(6), and one O(9) atom. The P(3)-O(12) bond length is 1.57 Å. The P(3)-O(3) bond length is 1.55 Å. The P(3)-O(6) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.56 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Pb(4), one Pb(5), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(4), one Pb(5), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pb(4), one Pb(5), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pb(2), one Pb(4), one Pb(5), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Pb(3), one Pb(4), one Pb(5), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(4), one Pb(5), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Pb(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Pb(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Pb(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Pb(2), one Pb(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Pb(1), one Pb(2), and one Pb(3) atom.

[CIF] data_P3Pb5O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.529 _cell_length_b 9.915 _cell_length_c 9.958 _cell_angle_alpha 60.269 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P3Pb5O13 _chemical_formula_sum 'P6 Pb10 O26' _cell_volume 645.538 _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 0.250 0.404 0.625 1.0 P P1 1 0.251 0.974 0.402 1.0 P P2 1 0.251 0.622 0.975 1.0 P P3 1 0.750 0.596 0.375 1.0 P P4 1 0.751 0.026 0.598 1.0 P P5 1 0.751 0.378 0.025 1.0 Pb Pb6 1 0.288 0.239 0.987 1.0 Pb Pb7 1 0.277 0.774 0.231 1.0 Pb Pb8 1 0.282 0.997 0.766 1.0 Pb Pb9 1 0.788 0.761 0.013 1.0 Pb Pb10 1 0.777 0.226 0.769 1.0 Pb Pb11 1 0.782 0.003 0.234 1.0 Pb Pb12 1 0.500 0.333 0.336 1.0 Pb Pb13 1 0.000 0.667 0.664 1.0 Pb Pb14 1 0.506 0.666 0.664 1.0 Pb Pb15 1 0.006 0.334 0.336 1.0 O O16 1 0.256 0.329 0.521 1.0 O O17 1 0.255 0.153 0.331 1.0 O O18 1 0.255 0.514 0.152 1.0 O O19 1 0.756 0.671 0.479 1.0 O O20 1 0.755 0.847 0.669 1.0 O O21 1 0.755 0.486 0.848 1.0 O O22 1 0.245 0.585 0.528 1.0 O O23 1 0.251 0.889 0.583 1.0 O O24 1 0.251 0.525 0.889 1.0 O O25 1 0.745 0.415 0.472 1.0 O O26 1 0.751 0.111 0.417 1.0 O O27 1 0.751 0.475 0.111 1.0 O O28 1 0.417 0.358 0.733 1.0 O O29 1 0.415 0.914 0.350 1.0 O O30 1 0.415 0.734 0.916 1.0 O O31 1 0.917 0.642 0.267 1.0 O O32 1 0.915 0.086 0.650 1.0 O O33 1 0.915 0.266 0.084 1.0 O O34 1 0.584 0.655 0.265 1.0 O O35 1 0.581 0.079 0.651 1.0 O O36 1 0.582 0.272 0.077 1.0 O O37 1 0.084 0.345 0.735 1.0 O O38 1 0.081 0.921 0.349 1.0 O O39 1 0.082 0.728 0.923 1.0 O O40 1 0.351 0.017 0.991 1.0 O O41 1 0.851 0.983 0.009 1.0 [/CIF]

LiSnPO4

P2_12_12_1

orthorhombic

LiSnPO4 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with five equivalent Sn(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, an edgeedge with one Sn(1)O6 pentagonal pyramid, and edges with two equivalent P(1)O4 tetrahedra. Sn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent Sn(1)O6 pentagonal pyramids, corners with five equivalent Li(1)O5 square pyramids, corners with four equivalent P(1)O4 tetrahedra, an edgeedge with one Li(1)O5 square pyramid, and an edgeedge with one 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 four equivalent Sn(1)O6 pentagonal pyramids, a cornercorner with one Li(1)O5 square pyramid, an edgeedge with one Sn(1)O6 pentagonal pyramid, and edges with two equivalent Li(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Sn(1), and one P(1) atom to form distorted corner-sharing OLi2SnP trigonal pyramids.

LiSnPO4 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with five equivalent Sn(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, an edgeedge with one Sn(1)O6 pentagonal pyramid, and edges with two equivalent P(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.13 Å. The Li(1)-O(2) bond length is 2.21 Å. The Li(1)-O(3) bond length is 2.21 Å. There is one shorter (2.18 Å) and one longer (2.21 Å) Li(1)-O(4) bond length. Sn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent Sn(1)O6 pentagonal pyramids, corners with five equivalent Li(1)O5 square pyramids, corners with four equivalent P(1)O4 tetrahedra, an edgeedge with one Li(1)O5 square pyramid, and an edgeedge with one P(1)O4 tetrahedra. The Sn(1)-O(3) bond length is 2.72 Å. The Sn(1)-O(4) bond length is 2.35 Å. There is one shorter (2.47 Å) and one longer (2.58 Å) Sn(1)-O(1) bond length. There is one shorter (2.45 Å) and one longer (2.59 Å) Sn(1)-O(2) bond length. 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 four equivalent Sn(1)O6 pentagonal pyramids, a cornercorner with one Li(1)O5 square pyramid, an edgeedge with one Sn(1)O6 pentagonal pyramid, and edges with two equivalent Li(1)O5 square pyramids. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.58 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Sn(1), and one P(1) atom to form distorted corner-sharing OLi2SnP trigonal pyramids.

[CIF] data_LiSnPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.869 _cell_length_b 7.169 _cell_length_c 10.870 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSnPO4 _chemical_formula_sum 'Li4 Sn4 P4 O16' _cell_volume 379.444 _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 0.471 0.744 0.241 1.0 Li Li1 1 0.529 0.244 0.259 1.0 Li Li2 1 0.029 0.256 0.741 1.0 Li Li3 1 0.971 0.756 0.759 1.0 Sn Sn4 1 0.945 0.005 0.041 1.0 Sn Sn5 1 0.055 0.505 0.459 1.0 Sn Sn6 1 0.555 0.995 0.541 1.0 Sn Sn7 1 0.445 0.495 0.959 1.0 P P8 1 0.874 0.512 0.167 1.0 P P9 1 0.126 0.012 0.333 1.0 P P10 1 0.626 0.488 0.667 1.0 P P11 1 0.374 0.988 0.833 1.0 O O12 1 0.746 0.681 0.095 1.0 O O13 1 0.767 0.335 0.096 1.0 O O14 1 0.187 0.522 0.180 1.0 O O15 1 0.268 0.008 0.202 1.0 O O16 1 0.732 0.508 0.298 1.0 O O17 1 0.813 0.022 0.320 1.0 O O18 1 0.233 0.835 0.404 1.0 O O19 1 0.254 0.181 0.405 1.0 O O20 1 0.754 0.319 0.595 1.0 O O21 1 0.733 0.665 0.596 1.0 O O22 1 0.313 0.478 0.680 1.0 O O23 1 0.232 0.992 0.702 1.0 O O24 1 0.768 0.492 0.798 1.0 O O25 1 0.687 0.978 0.820 1.0 O O26 1 0.267 0.165 0.904 1.0 O O27 1 0.246 0.819 0.905 1.0 [/CIF]

SrCo6O11

P6_3/mmc

hexagonal

SrCo6O11 crystallizes in the hexagonal P6_3/mmc space group. Sr(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, edges with six equivalent Co(3)O6 octahedra, edges with three equivalent Co(1)O5 trigonal bipyramids, and faces with six equivalent Co(2)O6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form CoO5 trigonal bipyramids that share corners with six equivalent Co(2)O6 octahedra, corners with six equivalent Co(3)O6 octahedra, and edges with three equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second Co site, Co(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, corners with three equivalent Co(1)O5 trigonal bipyramids, faces with three equivalent Sr(1)O12 cuboctahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, edges with two equivalent Sr(1)O12 cuboctahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Co(3) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), one Co(2), and two equivalent Co(3) atoms.

SrCo6O11 crystallizes in the hexagonal P6_3/mmc space group. Sr(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, edges with six equivalent Co(3)O6 octahedra, edges with three equivalent Co(1)O5 trigonal bipyramids, and faces with six equivalent Co(2)O6 octahedra. All Sr(1)-O(2) bond lengths are 2.80 Å. All Sr(1)-O(3) bond lengths are 2.60 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form CoO5 trigonal bipyramids that share corners with six equivalent Co(2)O6 octahedra, corners with six equivalent Co(3)O6 octahedra, and edges with three equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-57°. Both Co(1)-O(1) bond lengths are 2.03 Å. All Co(1)-O(2) bond lengths are 1.82 Å. In the second Co site, Co(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, corners with three equivalent Co(1)O5 trigonal bipyramids, faces with three equivalent Sr(1)O12 cuboctahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Co(2)-O(2) bond lengths are 1.90 Å. All Co(2)-O(3) bond lengths are 1.88 Å. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, edges with two equivalent Sr(1)O12 cuboctahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Co(3)-O(1) bond lengths are 1.92 Å. All Co(3)-O(3) bond lengths are 1.85 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Co(3) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), one Co(2), and two equivalent Co(3) atoms.

[CIF] data_SrCo6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.585 _cell_length_b 5.585 _cell_length_c 12.299 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCo6O11 _chemical_formula_sum 'Sr2 Co12 O22' _cell_volume 332.266 _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 Sr Sr0 1 0.667 0.333 0.750 1.0 Sr Sr1 1 0.333 0.667 0.250 1.0 Co Co2 1 0.333 0.667 0.750 1.0 Co Co3 1 0.667 0.333 0.250 1.0 Co Co4 1 0.000 1.000 0.353 1.0 Co Co5 1 1.000 1.000 0.853 1.0 Co Co6 1 1.000 0.000 0.647 1.0 Co Co7 1 1.000 0.000 0.147 1.0 Co Co8 1 0.500 0.500 0.500 1.0 Co Co9 1 1.000 0.500 0.000 1.0 Co Co10 1 0.500 0.000 0.000 1.0 Co Co11 1 0.500 0.000 0.500 1.0 Co Co12 1 1.000 0.500 0.500 1.0 Co Co13 1 0.500 0.500 0.000 1.0 O O14 1 0.667 0.333 0.085 1.0 O O15 1 0.333 0.667 0.585 1.0 O O16 1 0.333 0.667 0.915 1.0 O O17 1 0.667 0.333 0.415 1.0 O O18 1 0.855 0.145 0.250 1.0 O O19 1 0.709 0.855 0.750 1.0 O O20 1 0.145 0.291 0.750 1.0 O O21 1 0.855 0.709 0.250 1.0 O O22 1 0.291 0.145 0.250 1.0 O O23 1 0.145 0.855 0.750 1.0 O O24 1 0.175 0.349 0.421 1.0 O O25 1 0.651 0.825 0.421 1.0 O O26 1 0.175 0.825 0.421 1.0 O O27 1 0.825 0.175 0.921 1.0 O O28 1 0.175 0.825 0.079 1.0 O O29 1 0.349 0.175 0.579 1.0 O O30 1 0.825 0.651 0.579 1.0 O O31 1 0.175 0.349 0.079 1.0 O O32 1 0.651 0.825 0.079 1.0 O O33 1 0.349 0.175 0.921 1.0 O O34 1 0.825 0.651 0.921 1.0 O O35 1 0.825 0.175 0.579 1.0 [/CIF]

Pr(RhP)2

P4/nmm

tetragonal

Pr(RhP)2 crystallizes in the tetragonal P4/nmm space group. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Rh(1), four equivalent Rh(2), four equivalent P(1), and four equivalent P(2) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent P(2) atoms. In the second Rh site, Rh(2) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one P(2), and four equivalent P(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Rh(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to four equivalent Pr(1), one Rh(2), and four equivalent Rh(1) atoms.

Pr(RhP)2 crystallizes in the tetragonal P4/nmm space group. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Rh(1), four equivalent Rh(2), four equivalent P(1), and four equivalent P(2) atoms. All Pr(1)-Rh(1) bond lengths are 3.23 Å. All Pr(1)-Rh(2) bond lengths are 3.21 Å. All Pr(1)-P(1) bond lengths are 3.12 Å. All Pr(1)-P(2) bond lengths are 3.16 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent P(2) atoms. All Rh(1)-P(2) bond lengths are 2.47 Å. In the second Rh site, Rh(2) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one P(2), and four equivalent P(1) atoms. The Rh(2)-P(2) bond length is 2.41 Å. All Rh(2)-P(1) bond lengths are 2.34 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Rh(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to four equivalent Pr(1), one Rh(2), and four equivalent Rh(1) atoms.

[CIF] data_Pr(PRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.172 _cell_length_b 4.172 _cell_length_c 9.575 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(PRh)2 _chemical_formula_sum 'Pr2 P4 Rh4' _cell_volume 166.618 _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 0.750 0.750 0.257 1.0 Pr Pr1 1 0.250 0.250 0.743 1.0 P P2 1 0.750 0.250 0.500 1.0 P P3 1 0.250 0.750 0.500 1.0 P P4 1 0.750 0.750 0.862 1.0 P P5 1 0.250 0.250 0.138 1.0 Rh Rh6 1 0.750 0.250 0.000 1.0 Rh Rh7 1 0.250 0.750 0.000 1.0 Rh Rh8 1 0.750 0.750 0.611 1.0 Rh Rh9 1 0.250 0.250 0.389 1.0 [/CIF]

BaAl2O4

P6_322

hexagonal

BaAl2O4 crystallizes in the hexagonal P6_322 space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to three equivalent Ba(1) and two equivalent Al(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms.

BaAl2O4 crystallizes in the hexagonal P6_322 space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 3.01 Å. All Ba(1)-O(1) bond lengths are 2.90 Å. Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. The Al(1)-O(2) bond length is 1.74 Å. All Al(1)-O(1) bond lengths are 1.75 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to three equivalent Ba(1) and two equivalent Al(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms.

[CIF] data_BaAl2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.210 _cell_length_b 5.210 _cell_length_c 8.919 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2O4 _chemical_formula_sum 'Ba2 Al4 O8' _cell_volume 209.631 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.250 1.0 Ba Ba1 1 0.000 0.000 0.750 1.0 Al Al2 1 0.667 0.333 0.554 1.0 Al Al3 1 0.333 0.667 0.054 1.0 Al Al4 1 0.333 0.667 0.446 1.0 Al Al5 1 0.667 0.333 0.946 1.0 O O6 1 0.355 0.000 0.500 1.0 O O7 1 0.645 0.645 0.500 1.0 O O8 1 0.355 0.355 0.000 1.0 O O9 1 0.667 0.333 0.750 1.0 O O10 1 0.645 0.000 0.000 1.0 O O11 1 0.000 0.355 0.500 1.0 O O12 1 0.333 0.667 0.250 1.0 O O13 1 0.000 0.645 0.000 1.0 [/CIF]

Cu5(PO6)2

P-1

triclinic

Cu5(PO6)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to one O(3), one O(6), and two equivalent O(5) atoms. 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 two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-74°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom.

Cu5(PO6)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. Both Cu(1)-O(2) bond lengths are 1.88 Å. Both Cu(1)-O(4) bond lengths are 2.52 Å. Both Cu(1)-O(5) bond lengths are 1.96 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. Both Cu(2)-O(1) bond lengths are 2.34 Å. Both Cu(2)-O(3) bond lengths are 1.99 Å. Both Cu(2)-O(6) bond lengths are 1.87 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. Both Cu(3)-O(1) bond lengths are 1.87 Å. Both Cu(3)-O(6) bond lengths are 1.86 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to one O(3), one O(6), and two equivalent O(5) atoms. The Cu(4)-O(3) bond length is 1.90 Å. The Cu(4)-O(6) bond length is 1.91 Å. There is one shorter (1.86 Å) and one longer (1.88 Å) Cu(4)-O(5) bond length. 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 two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-74°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.61 Å. The P(1)-O(4) bond length is 1.51 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom.

[CIF] data_Cu5(PO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.572 _cell_length_b 5.744 _cell_length_c 8.427 _cell_angle_alpha 76.073 _cell_angle_beta 89.601 _cell_angle_gamma 84.526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu5(PO6)2 _chemical_formula_sum 'Cu5 P2 O12' _cell_volume 213.774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.000 0.500 0.500 1.0 Cu Cu1 1 0.000 0.000 0.000 1.0 Cu Cu2 1 0.000 0.500 0.000 1.0 Cu Cu3 1 0.053 0.042 0.330 1.0 Cu Cu4 1 0.947 0.958 0.670 1.0 P P5 1 0.506 0.657 0.230 1.0 P P6 1 0.494 0.343 0.770 1.0 O O7 1 0.695 0.688 0.072 1.0 O O8 1 0.305 0.312 0.928 1.0 O O9 1 0.696 0.697 0.370 1.0 O O10 1 0.304 0.303 0.630 1.0 O O11 1 0.289 0.901 0.184 1.0 O O12 1 0.711 0.099 0.816 1.0 O O13 1 0.675 0.555 0.734 1.0 O O14 1 0.325 0.445 0.266 1.0 O O15 1 0.142 0.802 0.524 1.0 O O16 1 0.858 0.198 0.476 1.0 O O17 1 0.126 0.784 0.873 1.0 O O18 1 0.874 0.216 0.127 1.0 [/CIF]

Rb4MgV4O10

P1

triclinic

Rb4MgV4O10 crystallizes in the triclinic P1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(7), one O(9), and two equivalent O(5) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(8), one O(9), and two equivalent O(6) atoms. In the third Rb site, Rb(3) is bonded in a 10-coordinate geometry to one Mg(1), one O(1), one O(10), one O(3), one O(8), one O(9), two equivalent O(5), and two equivalent O(7) atoms. In the fourth Rb site, Rb(4) is bonded in a 10-coordinate geometry to one Mg(1), one O(10), one O(2), one O(4), one O(7), one O(9), two equivalent O(6), and two equivalent O(8) atoms. Mg(1) is bonded in a square co-planar geometry to one Rb(3), one Rb(4), one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent V sites. In the first V site, 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 corner-sharing VO6 octahedra. In the second V site, V(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the third V site, V(3) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth V site, V(4) is bonded to one O(10), one O(6), one O(7), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(3), one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Rb(1), one Rb(2), one Rb(4), one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Rb(1), one Rb(2), one Rb(3), one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Rb(1), one Rb(2), one Rb(4), one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Rb(1), two equivalent Rb(3), one V(1), and one V(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Rb(2), two equivalent Rb(4), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(4), two equivalent Rb(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Rb(2), one Rb(3), two equivalent Rb(4), and one V(3) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), one V(3), and one V(4) atom.

Rb4MgV4O10 crystallizes in the triclinic P1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(7), one O(9), and two equivalent O(5) atoms. The Rb(1)-O(1) bond length is 2.91 Å. The Rb(1)-O(10) bond length is 3.28 Å. The Rb(1)-O(2) bond length is 3.01 Å. The Rb(1)-O(3) bond length is 3.00 Å. The Rb(1)-O(4) bond length is 2.97 Å. The Rb(1)-O(7) bond length is 2.94 Å. The Rb(1)-O(9) bond length is 3.01 Å. There is one shorter (2.90 Å) and one longer (2.92 Å) Rb(1)-O(5) bond length. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(8), one O(9), and two equivalent O(6) atoms. The Rb(2)-O(1) bond length is 2.96 Å. The Rb(2)-O(10) bond length is 3.05 Å. The Rb(2)-O(2) bond length is 2.94 Å. The Rb(2)-O(3) bond length is 3.01 Å. The Rb(2)-O(4) bond length is 2.95 Å. The Rb(2)-O(8) bond length is 2.97 Å. The Rb(2)-O(9) bond length is 3.32 Å. There is one shorter (2.90 Å) and one longer (2.92 Å) Rb(2)-O(6) bond length. In the third Rb site, Rb(3) is bonded in a 10-coordinate geometry to one Mg(1), one O(1), one O(10), one O(3), one O(8), one O(9), two equivalent O(5), and two equivalent O(7) atoms. The Rb(3)-Mg(1) bond length is 2.89 Å. The Rb(3)-O(1) bond length is 3.33 Å. The Rb(3)-O(10) bond length is 2.85 Å. The Rb(3)-O(3) bond length is 3.29 Å. The Rb(3)-O(8) bond length is 2.70 Å. The Rb(3)-O(9) bond length is 2.96 Å. There is one shorter (2.89 Å) and one longer (3.39 Å) Rb(3)-O(5) bond length. There is one shorter (2.94 Å) and one longer (3.20 Å) Rb(3)-O(7) bond length. In the fourth Rb site, Rb(4) is bonded in a 10-coordinate geometry to one Mg(1), one O(10), one O(2), one O(4), one O(7), one O(9), two equivalent O(6), and two equivalent O(8) atoms. The Rb(4)-Mg(1) bond length is 2.90 Å. The Rb(4)-O(10) bond length is 2.93 Å. The Rb(4)-O(2) bond length is 3.36 Å. The Rb(4)-O(4) bond length is 3.33 Å. The Rb(4)-O(7) bond length is 2.75 Å. The Rb(4)-O(9) bond length is 2.82 Å. There is one shorter (2.88 Å) and one longer (3.41 Å) Rb(4)-O(6) bond length. There is one shorter (2.88 Å) and one longer (3.30 Å) Rb(4)-O(8) bond length. Mg(1) is bonded in a square co-planar geometry to one Rb(3), one Rb(4), one O(1), one O(2), one O(3), and one O(4) atom. The Mg(1)-O(1) bond length is 1.99 Å. The Mg(1)-O(2) bond length is 1.97 Å. The Mg(1)-O(3) bond length is 1.97 Å. The Mg(1)-O(4) bond length is 2.00 Å. There are four inequivalent V sites. In the first V site, 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 corner-sharing VO6 octahedra. The V(1)-O(1) bond length is 2.35 Å. The V(1)-O(2) bond length is 2.11 Å. The V(1)-O(3) bond length is 2.10 Å. The V(1)-O(4) bond length is 2.33 Å. The V(1)-O(5) bond length is 2.04 Å. The V(1)-O(6) bond length is 2.19 Å. In the second V site, V(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. The V(2)-O(1) bond length is 1.91 Å. The V(2)-O(2) bond length is 2.09 Å. The V(2)-O(3) bond length is 2.09 Å. The V(2)-O(4) bond length is 1.91 Å. In the third V site, V(3) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. The V(3)-O(10) bond length is 1.86 Å. The V(3)-O(5) bond length is 1.86 Å. The V(3)-O(8) bond length is 1.72 Å. The V(3)-O(9) bond length is 1.84 Å. In the fourth V site, V(4) is bonded to one O(10), one O(6), one O(7), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. The V(4)-O(10) bond length is 1.87 Å. The V(4)-O(6) bond length is 1.82 Å. The V(4)-O(7) bond length is 1.72 Å. The V(4)-O(9) bond length is 1.89 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(3), one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Rb(1), one Rb(2), one Rb(4), one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Rb(1), one Rb(2), one Rb(3), one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Rb(1), one Rb(2), one Rb(4), one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Rb(1), two equivalent Rb(3), one V(1), and one V(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Rb(2), two equivalent Rb(4), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(4), two equivalent Rb(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Rb(2), one Rb(3), two equivalent Rb(4), and one V(3) atom. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), one V(3), and one V(4) atom.

[CIF] data_Rb4MgV4O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.804 _cell_length_b 6.101 _cell_length_c 9.683 _cell_angle_alpha 107.245 _cell_angle_beta 107.550 _cell_angle_gamma 89.233 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4MgV4O10 _chemical_formula_sum 'Rb4 Mg1 V4 O10' _cell_volume 311.118 _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 0.601 0.100 0.223 1.0 Rb Rb1 1 0.382 0.901 0.780 1.0 Rb Rb2 1 0.151 0.594 0.325 1.0 Rb Rb3 1 0.814 0.404 0.672 1.0 Mg Mg4 1 0.996 0.500 0.999 1.0 V V5 1 0.997 0.002 0.006 1.0 V V6 1 0.496 0.501 0.001 1.0 V V7 1 0.210 0.148 0.448 1.0 V V8 1 0.768 0.848 0.553 1.0 O O9 1 0.262 0.290 0.008 1.0 O O10 1 0.225 0.730 0.993 1.0 O O11 1 0.765 0.270 0.005 1.0 O O12 1 0.732 0.713 0.998 1.0 O O13 1 0.111 0.097 0.239 1.0 O O14 1 0.873 0.899 0.758 1.0 O O15 1 0.727 0.574 0.429 1.0 O O16 1 0.297 0.427 0.563 1.0 O O17 1 0.970 0.014 0.492 1.0 O O18 1 0.479 0.989 0.507 1.0 [/CIF]

Mg2YW3S8

R-3m

trigonal

Mg2YW3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Y(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. Y(1) is bonded to six equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent W(1) atoms.

Mg2YW3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Y(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Mg(1)-S(1) bond length is 2.49 Å. All Mg(1)-S(2) bond lengths are 2.45 Å. Y(1) is bonded to six equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. All Y(1)-S(2) bond lengths are 2.71 Å. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. Both W(1)-S(1) bond lengths are 2.53 Å. All W(1)-S(2) bond lengths are 2.49 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent W(1) atoms.

[CIF] data_YMg2W3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.457 _cell_length_b 7.457 _cell_length_c 7.453 _cell_angle_alpha 60.307 _cell_angle_beta 60.276 _cell_angle_gamma 60.389 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg2W3S8 _chemical_formula_sum 'Y1 Mg2 W3 S8' _cell_volume 295.225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.500 0.500 0.500 1.0 Mg Mg1 1 0.875 0.875 0.875 1.0 Mg Mg2 1 0.125 0.125 0.125 1.0 W W3 1 0.500 0.500 1.000 1.0 W W4 1 1.000 0.500 0.500 1.0 W W5 1 0.500 0.000 0.500 1.0 S S6 1 0.738 0.738 0.738 1.0 S S7 1 0.245 0.245 0.725 1.0 S S8 1 0.245 0.725 0.245 1.0 S S9 1 0.725 0.245 0.245 1.0 S S10 1 0.755 0.275 0.755 1.0 S S11 1 0.275 0.755 0.755 1.0 S S12 1 0.262 0.262 0.262 1.0 S S13 1 0.755 0.755 0.275 1.0 [/CIF]

Li2W(OF2)2

Pbcn

orthorhombic

Li2W(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. In the second Li site, Li(2) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form LiO4F2 octahedra that share corners with six equivalent W(1)O2F4 octahedra and edges with two equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. W(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted WO2F4 octahedra that share corners with six equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one W(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one W(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one W(1) atom.

Li2W(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. Both Li(1)-F(2) bond lengths are 2.33 Å. There are two shorter (1.96 Å) and two longer (2.09 Å) Li(1)-F(1) bond lengths. In the second Li site, Li(2) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form LiO4F2 octahedra that share corners with six equivalent W(1)O2F4 octahedra and edges with two equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. All Li(2)-O(1) bond lengths are 2.17 Å. Both Li(2)-F(2) bond lengths are 2.09 Å. W(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted WO2F4 octahedra that share corners with six equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. Both W(1)-O(1) bond lengths are 1.78 Å. Both W(1)-F(1) bond lengths are 2.08 Å. Both W(1)-F(2) bond lengths are 1.96 Å. O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one W(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one W(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one W(1) atom.

[CIF] data_Li2W(OF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.760 _cell_length_b 5.101 _cell_length_c 17.413 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2W(OF2)2 _chemical_formula_sum 'Li8 W4 O8 F16' _cell_volume 422.755 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.750 0.232 1.0 Li Li1 1 0.000 0.250 0.450 1.0 Li Li2 1 0.000 0.750 0.550 1.0 Li Li3 1 0.000 0.250 0.768 1.0 Li Li4 1 0.500 0.250 0.268 1.0 Li Li5 1 0.500 0.250 0.950 1.0 Li Li6 1 0.500 0.750 0.050 1.0 Li Li7 1 0.500 0.750 0.732 1.0 W W8 1 0.000 0.250 0.107 1.0 W W9 1 0.000 0.750 0.893 1.0 W W10 1 0.500 0.750 0.393 1.0 W W11 1 0.500 0.250 0.607 1.0 O O12 1 0.247 0.103 0.044 1.0 O O13 1 0.247 0.603 0.956 1.0 O O14 1 0.253 0.603 0.456 1.0 O O15 1 0.253 0.103 0.544 1.0 O O16 1 0.747 0.397 0.544 1.0 O O17 1 0.747 0.897 0.456 1.0 O O18 1 0.753 0.397 0.044 1.0 O O19 1 0.753 0.897 0.956 1.0 F F20 1 0.212 0.093 0.201 1.0 F F21 1 0.212 0.593 0.799 1.0 F F22 1 0.226 0.064 0.873 1.0 F F23 1 0.226 0.564 0.127 1.0 F F24 1 0.274 0.564 0.627 1.0 F F25 1 0.274 0.064 0.373 1.0 F F26 1 0.288 0.093 0.701 1.0 F F27 1 0.288 0.593 0.299 1.0 F F28 1 0.712 0.907 0.299 1.0 F F29 1 0.712 0.407 0.701 1.0 F F30 1 0.726 0.436 0.373 1.0 F F31 1 0.726 0.936 0.627 1.0 F F32 1 0.774 0.936 0.127 1.0 F F33 1 0.774 0.436 0.873 1.0 F F34 1 0.788 0.907 0.799 1.0 F F35 1 0.788 0.407 0.201 1.0 [/CIF]

DyNi10Si2

P4/nmm

tetragonal

DyNi10Si2 crystallizes in the tetragonal P4/nmm space group. Dy(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), eight equivalent Ni(3), and four equivalent Si(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Dy(1), four equivalent Ni(2), four equivalent Ni(3), and two equivalent Si(1) atoms to form NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, corners with six equivalent Si(1)Dy2Ni10 cuboctahedra, corners with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Si(1)Dy2Ni10 cuboctahedra, faces with two equivalent Si(1)Dy2Ni10 cuboctahedra, faces with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, and faces with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to one Dy(1), two equivalent Ni(1), four equivalent Ni(3), five equivalent Ni(2), and two equivalent Si(1) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Dy(1), two equivalent Ni(1), two equivalent Ni(3), four equivalent Ni(2), and two equivalent Si(1) atoms to form distorted NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, corners with four equivalent Si(1)Dy2Ni10 cuboctahedra, corners with ten equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with two equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, edges with two equivalent Si(1)Dy2Ni10 cuboctahedra, edges with three equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, faces with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, faces with four equivalent Si(1)Dy2Ni10 cuboctahedra, and faces with seven equivalent Ni(3)Dy2Si2Ni8 cuboctahedra. Si(1) is bonded to two equivalent Dy(1), two equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form distorted SiDy2Ni10 cuboctahedra that share corners with four equivalent Si(1)Dy2Ni10 cuboctahedra, corners with six equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, corners with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, faces with two equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, faces with four equivalent Si(1)Dy2Ni10 cuboctahedra, and faces with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra.

DyNi10Si2 crystallizes in the tetragonal P4/nmm space group. Dy(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), eight equivalent Ni(3), and four equivalent Si(1) atoms. All Dy(1)-Ni(1) bond lengths are 3.04 Å. All Dy(1)-Ni(2) bond lengths are 2.86 Å. There are four shorter (2.91 Å) and four longer (2.97 Å) Dy(1)-Ni(3) bond lengths. All Dy(1)-Si(1) bond lengths are 3.14 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Dy(1), four equivalent Ni(2), four equivalent Ni(3), and two equivalent Si(1) atoms to form NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, corners with six equivalent Si(1)Dy2Ni10 cuboctahedra, corners with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Si(1)Dy2Ni10 cuboctahedra, faces with two equivalent Si(1)Dy2Ni10 cuboctahedra, faces with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, and faces with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.45 Å. All Ni(1)-Ni(3) bond lengths are 2.39 Å. Both Ni(1)-Si(1) bond lengths are 2.32 Å. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to one Dy(1), two equivalent Ni(1), four equivalent Ni(3), five equivalent Ni(2), and two equivalent Si(1) atoms. There are a spread of Ni(2)-Ni(3) bond distances ranging from 2.50-2.58 Å. There are a spread of Ni(2)-Ni(2) bond distances ranging from 2.37-2.95 Å. Both Ni(2)-Si(1) bond lengths are 2.50 Å. In the third Ni site, Ni(3) is bonded to two equivalent Dy(1), two equivalent Ni(1), two equivalent Ni(3), four equivalent Ni(2), and two equivalent Si(1) atoms to form distorted NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, corners with four equivalent Si(1)Dy2Ni10 cuboctahedra, corners with ten equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with two equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, edges with two equivalent Si(1)Dy2Ni10 cuboctahedra, edges with three equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, faces with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, faces with four equivalent Si(1)Dy2Ni10 cuboctahedra, and faces with seven equivalent Ni(3)Dy2Si2Ni8 cuboctahedra. Both Ni(3)-Ni(3) bond lengths are 2.57 Å. Both Ni(3)-Si(1) bond lengths are 2.29 Å. Si(1) is bonded to two equivalent Dy(1), two equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form distorted SiDy2Ni10 cuboctahedra that share corners with four equivalent Si(1)Dy2Ni10 cuboctahedra, corners with six equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, corners with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, edges with four equivalent Ni(3)Dy2Si2Ni8 cuboctahedra, faces with two equivalent Ni(1)Dy2Si2Ni8 cuboctahedra, faces with four equivalent Si(1)Dy2Ni10 cuboctahedra, and faces with eight equivalent Ni(3)Dy2Si2Ni8 cuboctahedra.

[CIF] data_Dy(SiNi5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.084 _cell_length_b 8.084 _cell_length_c 4.632 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(SiNi5)2 _chemical_formula_sum 'Dy2 Si4 Ni20' _cell_volume 302.675 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.500 0.221 1.0 Dy Dy1 1 0.500 0.000 0.779 1.0 Si Si2 1 0.750 0.750 0.500 1.0 Si Si3 1 0.250 0.750 0.500 1.0 Si Si4 1 0.750 0.250 0.500 1.0 Si Si5 1 0.250 0.250 0.500 1.0 Ni Ni6 1 0.750 0.250 1.000 1.0 Ni Ni7 1 0.750 0.750 1.000 1.0 Ni Ni8 1 0.250 0.250 1.000 1.0 Ni Ni9 1 0.250 0.750 1.000 1.0 Ni Ni10 1 0.353 0.500 0.238 1.0 Ni Ni11 1 0.000 0.147 0.239 1.0 Ni Ni12 1 0.000 0.853 0.239 1.0 Ni Ni13 1 0.647 0.500 0.238 1.0 Ni Ni14 1 0.147 0.000 0.761 1.0 Ni Ni15 1 0.853 0.000 0.761 1.0 Ni Ni16 1 0.500 0.353 0.762 1.0 Ni Ni17 1 0.500 0.647 0.762 1.0 Ni Ni18 1 0.776 0.500 0.729 1.0 Ni Ni19 1 0.000 0.724 0.729 1.0 Ni Ni20 1 0.000 0.276 0.729 1.0 Ni Ni21 1 0.224 0.500 0.729 1.0 Ni Ni22 1 0.724 0.000 0.271 1.0 Ni Ni23 1 0.276 0.000 0.271 1.0 Ni Ni24 1 0.500 0.776 0.271 1.0 Ni Ni25 1 0.500 0.224 0.271 1.0 [/CIF]

Ca(ErS2)2

Cmc2_1

orthorhombic

Ca(ErS2)2 crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. In the second Er site, Er(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Er(1), and one Er(2) atom to form SCa2Er2 tetrahedra that share corners with two equivalent S(4)CaEr4 square pyramids, corners with two equivalent S(1)Ca2Er2 tetrahedra, corners with five equivalent S(2)Ca2Er3 trigonal bipyramids, corners with five equivalent S(3)Ca2Er3 trigonal bipyramids, edges with two equivalent S(4)CaEr4 square pyramids, an edgeedge with one S(2)Ca2Er3 trigonal bipyramid, and an edgeedge with one S(3)Ca2Er3 trigonal bipyramid. In the second S site, S(2) is bonded to two equivalent Ca(1), one Er(1), and two equivalent Er(2) atoms to form SCa2Er3 trigonal bipyramids that share corners with two equivalent S(4)CaEr4 square pyramids, corners with five equivalent S(1)Ca2Er2 tetrahedra, corners with two equivalent S(3)Ca2Er3 trigonal bipyramids, edges with three equivalent S(4)CaEr4 square pyramids, an edgeedge with one S(1)Ca2Er2 tetrahedra, edges with two equivalent S(2)Ca2Er3 trigonal bipyramids, and edges with three equivalent S(3)Ca2Er3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ca(1), one Er(2), and two equivalent Er(1) atoms to form distorted SCa2Er3 trigonal bipyramids that share corners with six equivalent S(4)CaEr4 square pyramids, corners with five equivalent S(1)Ca2Er2 tetrahedra, corners with two equivalent S(2)Ca2Er3 trigonal bipyramids, an edgeedge with one S(4)CaEr4 square pyramid, an edgeedge with one S(1)Ca2Er2 tetrahedra, edges with two equivalent S(3)Ca2Er3 trigonal bipyramids, and edges with three equivalent S(2)Ca2Er3 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ca(1), two equivalent Er(1), and two equivalent Er(2) atoms to form SCaEr4 square pyramids that share corners with two equivalent S(1)Ca2Er2 tetrahedra, corners with two equivalent S(2)Ca2Er3 trigonal bipyramids, corners with six equivalent S(3)Ca2Er3 trigonal bipyramids, edges with two equivalent S(4)CaEr4 square pyramids, edges with two equivalent S(1)Ca2Er2 tetrahedra, an edgeedge with one S(3)Ca2Er3 trigonal bipyramid, and edges with three equivalent S(2)Ca2Er3 trigonal bipyramids.

Ca(ErS2)2 crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. The Ca(1)-S(4) bond length is 3.34 Å. Both Ca(1)-S(1) bond lengths are 2.77 Å. Both Ca(1)-S(2) bond lengths are 2.97 Å. Both Ca(1)-S(3) bond lengths are 3.03 Å. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. The Er(1)-S(1) bond length is 2.63 Å. The Er(1)-S(2) bond length is 2.74 Å. Both Er(1)-S(3) bond lengths are 2.68 Å. Both Er(1)-S(4) bond lengths are 2.76 Å. In the second Er site, Er(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. The Er(2)-S(1) bond length is 2.63 Å. The Er(2)-S(3) bond length is 2.75 Å. Both Er(2)-S(2) bond lengths are 2.68 Å. Both Er(2)-S(4) bond lengths are 2.74 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Er(1), and one Er(2) atom to form SCa2Er2 tetrahedra that share corners with two equivalent S(4)CaEr4 square pyramids, corners with two equivalent S(1)Ca2Er2 tetrahedra, corners with five equivalent S(2)Ca2Er3 trigonal bipyramids, corners with five equivalent S(3)Ca2Er3 trigonal bipyramids, edges with two equivalent S(4)CaEr4 square pyramids, an edgeedge with one S(2)Ca2Er3 trigonal bipyramid, and an edgeedge with one S(3)Ca2Er3 trigonal bipyramid. In the second S site, S(2) is bonded to two equivalent Ca(1), one Er(1), and two equivalent Er(2) atoms to form SCa2Er3 trigonal bipyramids that share corners with two equivalent S(4)CaEr4 square pyramids, corners with five equivalent S(1)Ca2Er2 tetrahedra, corners with two equivalent S(3)Ca2Er3 trigonal bipyramids, edges with three equivalent S(4)CaEr4 square pyramids, an edgeedge with one S(1)Ca2Er2 tetrahedra, edges with two equivalent S(2)Ca2Er3 trigonal bipyramids, and edges with three equivalent S(3)Ca2Er3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ca(1), one Er(2), and two equivalent Er(1) atoms to form distorted SCa2Er3 trigonal bipyramids that share corners with six equivalent S(4)CaEr4 square pyramids, corners with five equivalent S(1)Ca2Er2 tetrahedra, corners with two equivalent S(2)Ca2Er3 trigonal bipyramids, an edgeedge with one S(4)CaEr4 square pyramid, an edgeedge with one S(1)Ca2Er2 tetrahedra, edges with two equivalent S(3)Ca2Er3 trigonal bipyramids, and edges with three equivalent S(2)Ca2Er3 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ca(1), two equivalent Er(1), and two equivalent Er(2) atoms to form SCaEr4 square pyramids that share corners with two equivalent S(1)Ca2Er2 tetrahedra, corners with two equivalent S(2)Ca2Er3 trigonal bipyramids, corners with six equivalent S(3)Ca2Er3 trigonal bipyramids, edges with two equivalent S(4)CaEr4 square pyramids, edges with two equivalent S(1)Ca2Er2 tetrahedra, an edgeedge with one S(3)Ca2Er3 trigonal bipyramid, and edges with three equivalent S(2)Ca2Er3 trigonal bipyramids.

[CIF] data_Ca(ErS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.669 _cell_length_b 6.669 _cell_length_c 13.157 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 146.324 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(ErS2)2 _chemical_formula_sum 'Ca2 Er4 S8' _cell_volume 324.465 _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 0.887 0.113 0.012 1.0 Ca Ca1 1 0.113 0.887 0.512 1.0 Er Er2 1 0.360 0.640 0.323 1.0 Er Er3 1 0.640 0.360 0.823 1.0 Er Er4 1 0.628 0.372 0.181 1.0 Er Er5 1 0.372 0.628 0.681 1.0 S S6 1 0.542 0.458 1.000 1.0 S S7 1 0.458 0.542 0.500 1.0 S S8 1 0.734 0.266 0.636 1.0 S S9 1 0.266 0.734 0.136 1.0 S S10 1 0.722 0.278 0.370 1.0 S S11 1 0.278 0.722 0.870 1.0 S S12 1 0.991 0.009 0.245 1.0 S S13 1 0.009 0.991 0.745 1.0 [/CIF]

CaZnPb

P6_3/mmc

hexagonal

CaZnPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to six equivalent Zn(1) and six equivalent Pb(1) atoms to form a mixture of edge and face-sharing CaZn6Pb6 cuboctahedra. Zn(1) is bonded in a distorted trigonal planar geometry to six equivalent Ca(1) and three equivalent Pb(1) atoms. Pb(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Zn(1) atoms.

CaZnPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to six equivalent Zn(1) and six equivalent Pb(1) atoms to form a mixture of edge and face-sharing CaZn6Pb6 cuboctahedra. All Ca(1)-Zn(1) bond lengths are 3.40 Å. All Ca(1)-Pb(1) bond lengths are 3.40 Å. Zn(1) is bonded in a distorted trigonal planar geometry to six equivalent Ca(1) and three equivalent Pb(1) atoms. All Zn(1)-Pb(1) bond lengths are 2.76 Å. Pb(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Zn(1) atoms.

[CIF] data_CaZnPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.789 _cell_length_b 4.789 _cell_length_c 7.924 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnPb _chemical_formula_sum 'Ca2 Zn2 Pb2' _cell_volume 157.389 _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 0.000 0.000 0.500 1.0 Ca Ca1 1 0.000 0.000 0.000 1.0 Zn Zn2 1 0.333 0.667 0.250 1.0 Zn Zn3 1 0.667 0.333 0.750 1.0 Pb Pb4 1 0.333 0.667 0.750 1.0 Pb Pb5 1 0.667 0.333 0.250 1.0 [/CIF]

Pb2In4P6O23

P1

triclinic

Pb2In4P6O23 crystallizes in the triclinic P1 space group. There are four inequivalent In sites. In the first In site, In(1) is bonded to one O(13), one O(2), one O(5), one O(7), one O(8), and one O(9) atom to form distorted InO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second In site, In(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(14), one O(6), one O(7), and one O(8) atom. In the third In site, In(3) is bonded to one O(12), one O(16), one O(17), one O(19), one O(22), and one O(3) atom to form InO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. In the fourth In site, In(4) is bonded to one O(11), one O(15), one O(18), one O(20), one O(21), and one O(4) atom to form InO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(13), one O(15), and one O(9) atom. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(2) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(15), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and a cornercorner with one In(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second P site, P(2) is bonded to one O(14), one O(16), one O(2), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and a cornercorner with one In(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third P site, P(3) is bonded to one O(19), one O(23), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one In(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the fourth P site, P(4) is bonded to one O(10), one O(20), one O(23), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one In(4)O6 octahedra and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. In the fifth P site, P(5) is bonded to one O(11), one O(17), one O(21), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and corners with two equivalent In(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the sixth P site, P(6) is bonded to one O(12), one O(18), one O(22), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(4)O6 octahedra, and corners with two equivalent In(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. There are twenty-three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one In(2), one Pb(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one In(1), one Pb(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one In(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one In(4) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one In(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one In(1), one In(2), and one P(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one In(1), one In(2), and one P(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one In(1), one Pb(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one In(2), one Pb(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one In(4), one Pb(1), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one In(3), one Pb(2), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one In(1), one Pb(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one In(2), one Pb(2), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one In(4), one Pb(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one In(3), one Pb(2), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one In(4) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one In(4) and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one In(4) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one In(3) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one P(3) and one P(4) atom.

Pb2In4P6O23 crystallizes in the triclinic P1 space group. There are four inequivalent In sites. In the first In site, In(1) is bonded to one O(13), one O(2), one O(5), one O(7), one O(8), and one O(9) atom to form distorted InO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The In(1)-O(13) bond length is 2.11 Å. The In(1)-O(2) bond length is 2.14 Å. The In(1)-O(5) bond length is 2.13 Å. The In(1)-O(7) bond length is 2.57 Å. The In(1)-O(8) bond length is 2.12 Å. The In(1)-O(9) bond length is 2.20 Å. In the second In site, In(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(14), one O(6), one O(7), and one O(8) atom. The In(2)-O(1) bond length is 2.14 Å. The In(2)-O(10) bond length is 2.22 Å. The In(2)-O(14) bond length is 2.12 Å. The In(2)-O(6) bond length is 2.16 Å. The In(2)-O(7) bond length is 2.12 Å. The In(2)-O(8) bond length is 2.59 Å. In the third In site, In(3) is bonded to one O(12), one O(16), one O(17), one O(19), one O(22), and one O(3) atom to form InO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. The In(3)-O(12) bond length is 2.28 Å. The In(3)-O(16) bond length is 2.21 Å. The In(3)-O(17) bond length is 2.13 Å. The In(3)-O(19) bond length is 2.16 Å. The In(3)-O(22) bond length is 2.17 Å. The In(3)-O(3) bond length is 2.17 Å. In the fourth In site, In(4) is bonded to one O(11), one O(15), one O(18), one O(20), one O(21), and one O(4) atom to form InO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The In(4)-O(11) bond length is 2.28 Å. The In(4)-O(15) bond length is 2.20 Å. The In(4)-O(18) bond length is 2.13 Å. The In(4)-O(20) bond length is 2.14 Å. The In(4)-O(21) bond length is 2.17 Å. The In(4)-O(4) bond length is 2.17 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(13), one O(15), and one O(9) atom. The Pb(1)-O(1) bond length is 2.75 Å. The Pb(1)-O(11) bond length is 2.49 Å. The Pb(1)-O(13) bond length is 2.52 Å. The Pb(1)-O(15) bond length is 2.44 Å. The Pb(1)-O(9) bond length is 2.69 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(2) atom. The Pb(2)-O(10) bond length is 2.68 Å. The Pb(2)-O(12) bond length is 2.49 Å. The Pb(2)-O(14) bond length is 2.52 Å. The Pb(2)-O(16) bond length is 2.44 Å. The Pb(2)-O(2) bond length is 2.76 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(15), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and a cornercorner with one In(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(13) bond length is 1.56 Å. The P(1)-O(15) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(14), one O(16), one O(2), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and a cornercorner with one In(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. The P(2)-O(14) bond length is 1.56 Å. The P(2)-O(16) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(19), one O(23), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one In(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. The P(3)-O(19) bond length is 1.53 Å. The P(3)-O(23) bond length is 1.59 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(10), one O(20), one O(23), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one In(4)O6 octahedra and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. The P(4)-O(10) bond length is 1.55 Å. The P(4)-O(20) bond length is 1.52 Å. The P(4)-O(23) bond length is 1.59 Å. The P(4)-O(6) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(11), one O(17), one O(21), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and corners with two equivalent In(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. The P(5)-O(11) bond length is 1.57 Å. The P(5)-O(17) bond length is 1.54 Å. The P(5)-O(21) bond length is 1.54 Å. The P(5)-O(7) bond length is 1.60 Å. In the sixth P site, P(6) is bonded to one O(12), one O(18), one O(22), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, a cornercorner with one In(4)O6 octahedra, and corners with two equivalent In(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. The P(6)-O(12) bond length is 1.57 Å. The P(6)-O(18) bond length is 1.54 Å. The P(6)-O(22) bond length is 1.54 Å. The P(6)-O(8) bond length is 1.59 Å. There are twenty-three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one In(2), one Pb(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one In(1), one Pb(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one In(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one In(4) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one In(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one In(1), one In(2), and one P(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one In(1), one In(2), and one P(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one In(1), one Pb(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one In(2), one Pb(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one In(4), one Pb(1), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one In(3), one Pb(2), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one In(1), one Pb(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one In(2), one Pb(2), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one In(4), one Pb(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one In(3), one Pb(2), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one In(4) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one In(4) and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one In(4) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one In(3) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one P(3) and one P(4) atom.

[CIF] data_In4P6Pb2O23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.675 _cell_length_b 8.383 _cell_length_c 9.138 _cell_angle_alpha 100.191 _cell_angle_beta 103.723 _cell_angle_gamma 103.979 _symmetry_Int_Tables_number 1 _chemical_formula_structural In4P6Pb2O23 _chemical_formula_sum 'In4 P6 Pb2 O23' _cell_volume 466.925 _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 In In0 1 0.973 0.788 0.051 1.0 In In1 1 0.026 0.212 0.948 1.0 In In2 1 0.773 0.179 0.427 1.0 In In3 1 0.227 0.820 0.574 1.0 P P4 1 0.989 0.510 0.740 1.0 P P5 1 0.012 0.490 0.260 1.0 P P6 1 0.523 0.859 0.092 1.0 P P7 1 0.489 0.145 0.912 1.0 P P8 1 0.784 0.896 0.657 1.0 P P9 1 0.216 0.104 0.343 1.0 Pb Pb10 1 0.465 0.507 0.727 1.0 Pb Pb11 1 0.536 0.493 0.274 1.0 O O12 1 0.098 0.386 0.810 1.0 O O13 1 0.904 0.615 0.191 1.0 O O14 1 0.814 0.419 0.584 1.0 O O15 1 0.187 0.580 0.416 1.0 O O16 1 0.291 0.768 0.076 1.0 O O17 1 0.711 0.251 0.914 1.0 O O18 1 0.921 0.950 0.836 1.0 O O19 1 0.079 0.050 0.164 1.0 O O20 1 0.621 0.737 0.003 1.0 O O21 1 0.380 0.257 0.001 1.0 O O22 1 0.556 0.776 0.643 1.0 O O23 1 0.445 0.224 0.357 1.0 O O24 1 0.869 0.593 0.843 1.0 O O25 1 0.132 0.407 0.156 1.0 O O26 1 0.184 0.648 0.727 1.0 O O27 1 0.816 0.352 0.273 1.0 O O28 1 0.758 0.060 0.612 1.0 O O29 1 0.243 0.941 0.389 1.0 O O30 1 0.665 0.936 0.259 1.0 O O31 1 0.338 0.053 0.751 1.0 O O32 1 0.891 0.798 0.556 1.0 O O33 1 0.110 0.202 0.444 1.0 O O34 1 0.534 0.011 0.008 1.0 [/CIF]

Ba2PdO2F2

I4/mmm

tetragonal

Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(1)Ba4Pd2 octahedra, corners with twelve equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, edges with two equivalent F(1)Ba4 tetrahedra, and faces with four equivalent O(1)Ba4Pd2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with twelve equivalent O(1)Ba4Pd2 octahedra, corners with four equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, and edges with four equivalent F(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-66°.

Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. All Ba(1)-O(1) bond lengths are 2.85 Å. All Ba(1)-F(1) bond lengths are 2.67 Å. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Pd(1)-O(1) bond lengths are 2.11 Å. O(1) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(1)Ba4Pd2 octahedra, corners with twelve equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, edges with two equivalent F(1)Ba4 tetrahedra, and faces with four equivalent O(1)Ba4Pd2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with twelve equivalent O(1)Ba4Pd2 octahedra, corners with four equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, and edges with four equivalent F(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-66°.

[CIF] data_Ba2Pd(OF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.709 _cell_length_b 7.709 _cell_length_c 7.709 _cell_angle_alpha 148.197 _cell_angle_beta 148.197 _cell_angle_gamma 45.595 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Pd(OF)2 _chemical_formula_sum 'Ba2 Pd1 O2 F2' _cell_volume 126.801 _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 0.635 0.635 0.000 1.0 Ba Ba1 1 0.365 0.365 0.000 1.0 Pd Pd2 1 0.000 0.000 0.000 1.0 O O3 1 0.000 0.500 0.500 1.0 O O4 1 0.500 0.000 0.500 1.0 F F5 1 0.250 0.750 0.500 1.0 F F6 1 0.750 0.250 0.500 1.0 [/CIF]

P2N2S(OCl3)2

P2_1/c

monoclinic

P2N2S(OCl3)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N2S(OCl3)2 clusters. There are two inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one Cl(1), one Cl(2), and one Cl(3) atom to form PNCl3 tetrahedra that share a cornercorner with one S(1)N2O2 tetrahedra. In the second P site, P(2) is bonded to one N(2), one Cl(4), one Cl(5), and one Cl(6) atom to form PNCl3 tetrahedra that share a cornercorner with one S(1)N2O2 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one P(1) and one S(1) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one P(2) and one S(1) atom. S(1) is bonded to one N(1), one N(2), one O(1), and one O(2) atom to form SN2O2 tetrahedra that share a cornercorner with one P(1)NCl3 tetrahedra and a cornercorner with one P(2)NCl3 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a single-bond geometry to one P(2) atom. In the second Cl site, Cl(5) is bonded in a single-bond geometry to one P(2) atom. In the third Cl site, Cl(6) is bonded in a single-bond geometry to one P(2) atom. In the fourth Cl site, Cl(1) is bonded in a single-bond geometry to one P(1) atom. In the fifth Cl site, Cl(2) is bonded in a single-bond geometry to one P(1) atom. In the sixth Cl site, Cl(3) is bonded in a single-bond geometry to one P(1) atom.

P2N2S(OCl3)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N2S(OCl3)2 clusters. There are two inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one Cl(1), one Cl(2), and one Cl(3) atom to form PNCl3 tetrahedra that share a cornercorner with one S(1)N2O2 tetrahedra. The P(1)-N(1) bond length is 1.55 Å. The P(1)-Cl(1) bond length is 2.01 Å. The P(1)-Cl(2) bond length is 2.01 Å. The P(1)-Cl(3) bond length is 1.99 Å. In the second P site, P(2) is bonded to one N(2), one Cl(4), one Cl(5), and one Cl(6) atom to form PNCl3 tetrahedra that share a cornercorner with one S(1)N2O2 tetrahedra. The P(2)-N(2) bond length is 1.55 Å. The P(2)-Cl(4) bond length is 2.01 Å. The P(2)-Cl(5) bond length is 2.01 Å. The P(2)-Cl(6) bond length is 1.99 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one P(1) and one S(1) atom. The N(1)-S(1) bond length is 1.63 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one P(2) and one S(1) atom. The N(2)-S(1) bond length is 1.62 Å. S(1) is bonded to one N(1), one N(2), one O(1), and one O(2) atom to form SN2O2 tetrahedra that share a cornercorner with one P(1)NCl3 tetrahedra and a cornercorner with one P(2)NCl3 tetrahedra. The S(1)-O(1) bond length is 1.44 Å. The S(1)-O(2) bond length is 1.45 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a single-bond geometry to one P(2) atom. In the second Cl site, Cl(5) is bonded in a single-bond geometry to one P(2) atom. In the third Cl site, Cl(6) is bonded in a single-bond geometry to one P(2) atom. In the fourth Cl site, Cl(1) is bonded in a single-bond geometry to one P(1) atom. In the fifth Cl site, Cl(2) is bonded in a single-bond geometry to one P(1) atom. In the sixth Cl site, Cl(3) is bonded in a single-bond geometry to one P(1) atom.

[CIF] data_P2SN2(Cl3O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.025 _cell_length_b 12.548 _cell_length_c 12.926 _cell_angle_alpha 84.437 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2SN2(Cl3O)2 _chemical_formula_sum 'P8 S4 N8 Cl24 O8' _cell_volume 1295.364 _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 P P0 1 0.546 0.366 0.672 1.0 P P1 1 0.046 0.634 0.828 1.0 P P2 1 0.454 0.634 0.328 1.0 P P3 1 0.954 0.366 0.172 1.0 P P4 1 0.160 0.132 0.817 1.0 P P5 1 0.660 0.868 0.683 1.0 P P6 1 0.840 0.868 0.183 1.0 P P7 1 0.340 0.132 0.317 1.0 S S8 1 0.454 0.254 0.871 1.0 S S9 1 0.954 0.746 0.629 1.0 S S10 1 0.546 0.746 0.129 1.0 S S11 1 0.046 0.254 0.371 1.0 N N12 1 0.550 0.272 0.760 1.0 N N13 1 0.050 0.728 0.740 1.0 N N14 1 0.450 0.728 0.240 1.0 N N15 1 0.950 0.272 0.260 1.0 N N16 1 0.260 0.232 0.844 1.0 N N17 1 0.760 0.768 0.656 1.0 N N18 1 0.740 0.768 0.156 1.0 N N19 1 0.240 0.232 0.344 1.0 Cl Cl20 1 0.561 0.516 0.713 1.0 Cl Cl21 1 0.061 0.484 0.787 1.0 Cl Cl22 1 0.439 0.484 0.287 1.0 Cl Cl23 1 0.939 0.516 0.213 1.0 Cl Cl24 1 0.349 0.371 0.577 1.0 Cl Cl25 1 0.849 0.629 0.923 1.0 Cl Cl26 1 0.651 0.629 0.423 1.0 Cl Cl27 1 0.151 0.371 0.077 1.0 Cl Cl28 1 0.741 0.351 0.580 1.0 Cl Cl29 1 0.241 0.649 0.920 1.0 Cl Cl30 1 0.259 0.649 0.420 1.0 Cl Cl31 1 0.759 0.351 0.080 1.0 Cl Cl32 1 0.209 0.992 0.900 1.0 Cl Cl33 1 0.709 0.008 0.600 1.0 Cl Cl34 1 0.791 0.008 0.100 1.0 Cl Cl35 1 0.291 0.992 0.400 1.0 Cl Cl36 1 0.169 0.097 0.669 1.0 Cl Cl37 1 0.669 0.903 0.831 1.0 Cl Cl38 1 0.831 0.903 0.331 1.0 Cl Cl39 1 0.331 0.097 0.169 1.0 Cl Cl40 1 0.920 0.161 0.841 1.0 Cl Cl41 1 0.420 0.839 0.659 1.0 Cl Cl42 1 0.080 0.839 0.159 1.0 Cl Cl43 1 0.580 0.161 0.341 1.0 O O44 1 0.529 0.159 0.925 1.0 O O45 1 0.029 0.841 0.575 1.0 O O46 1 0.471 0.841 0.075 1.0 O O47 1 0.971 0.159 0.425 1.0 O O48 1 0.455 0.351 0.923 1.0 O O49 1 0.955 0.649 0.577 1.0 O O50 1 0.545 0.649 0.077 1.0 O O51 1 0.045 0.351 0.423 1.0 [/CIF]

TeO3

Pna2_1

orthorhombic

TeO3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the second Te site, Te(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Te(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Te(1) and one Te(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Te(1) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to one Te(1) and one Te(2) atom.

TeO3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. The Te(1)-O(1) bond length is 1.92 Å. The Te(1)-O(3) bond length is 2.02 Å. The Te(1)-O(4) bond length is 1.97 Å. The Te(1)-O(6) bond length is 1.97 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Te(1)-O(5) bond length. In the second Te site, Te(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. The Te(2)-O(1) bond length is 1.97 Å. The Te(2)-O(3) bond length is 1.96 Å. The Te(2)-O(4) bond length is 1.95 Å. The Te(2)-O(6) bond length is 1.99 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Te(2)-O(2) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Te(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Te(1) and one Te(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Te(1) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to one Te(1) and one Te(2) atom.

[CIF] data_TeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.145 _cell_length_b 8.093 _cell_length_c 9.724 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeO3 _chemical_formula_sum 'Te8 O24' _cell_volume 404.887 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.188 0.380 0.090 1.0 Te Te1 1 0.688 0.620 0.910 1.0 Te Te2 1 0.688 0.880 0.410 1.0 Te Te3 1 0.188 0.120 0.590 1.0 Te Te4 1 0.983 0.472 0.375 1.0 Te Te5 1 0.483 0.528 0.625 1.0 Te Te6 1 0.483 0.972 0.125 1.0 Te Te7 1 0.983 0.028 0.875 1.0 O O8 1 0.089 0.249 0.432 1.0 O O9 1 0.589 0.751 0.568 1.0 O O10 1 0.589 0.749 0.068 1.0 O O11 1 0.089 0.251 0.932 1.0 O O12 1 0.663 0.420 0.475 1.0 O O13 1 0.163 0.580 0.525 1.0 O O14 1 0.163 0.920 0.025 1.0 O O15 1 0.663 0.080 0.975 1.0 O O16 1 0.867 0.358 0.207 1.0 O O17 1 0.367 0.642 0.793 1.0 O O18 1 0.367 0.858 0.293 1.0 O O19 1 0.867 0.142 0.707 1.0 O O20 1 0.346 0.314 0.681 1.0 O O21 1 0.846 0.686 0.319 1.0 O O22 1 0.846 0.814 0.819 1.0 O O23 1 0.346 0.186 0.181 1.0 O O24 1 0.519 0.431 0.001 1.0 O O25 1 0.019 0.569 0.999 1.0 O O26 1 0.019 0.931 0.499 1.0 O O27 1 0.519 0.069 0.501 1.0 O O28 1 0.289 0.506 0.254 1.0 O O29 1 0.789 0.494 0.746 1.0 O O30 1 0.789 0.006 0.246 1.0 O O31 1 0.289 0.994 0.754 1.0 [/CIF]

LiTmAu2

Fm-3m

cubic

LiTmAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Tm(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Au(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Tm(1) atoms.

LiTmAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Li(1)-Au(1) bond lengths are 2.92 Å. Tm(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Tm(1)-Au(1) bond lengths are 2.92 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Tm(1) atoms.

[CIF] data_LiTmAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.766 _cell_length_b 4.766 _cell_length_c 4.766 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTmAu2 _chemical_formula_sum 'Li1 Tm1 Au2' _cell_volume 76.534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.250 0.250 1.0 Tm Tm1 1 0.750 0.750 0.750 1.0 Au Au2 1 0.500 0.500 0.500 1.0 Au Au3 1 0.000 0.000 0.000 1.0 [/CIF]

LiEr2Rh

Fm-3m

cubic

LiEr2Rh is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Er(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Rh(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

LiEr2Rh is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. All Li(1)-Er(1) bond lengths are 2.97 Å. Er(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Rh(1) atoms. All Er(1)-Rh(1) bond lengths are 2.97 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

[CIF] data_LiEr2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.857 _cell_length_b 4.857 _cell_length_c 4.857 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiEr2Rh _chemical_formula_sum 'Li1 Er2 Rh1' _cell_volume 81.015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.250 0.250 1.0 Er Er1 1 0.000 0.000 0.000 1.0 Er Er2 1 0.500 0.500 0.500 1.0 Rh Rh3 1 0.750 0.750 0.750 1.0 [/CIF]

CoGa2O4

Fd-3m

cubic

CoGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Co(1) is bonded to four equivalent O(1) atoms to form CoO4 tetrahedra that share corners with twelve equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra and edges with six equivalent Ga(1)O6 octahedra. O(1) is bonded to one Co(1) and three equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids.

CoGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Co(1) is bonded to four equivalent O(1) atoms to form CoO4 tetrahedra that share corners with twelve equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Co(1)-O(1) bond lengths are 1.97 Å. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra and edges with six equivalent Ga(1)O6 octahedra. All Ga(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded to one Co(1) and three equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids.

[CIF] data_Ga2CoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.902 _cell_length_b 5.902 _cell_length_c 5.904 _cell_angle_alpha 119.989 _cell_angle_beta 89.989 _cell_angle_gamma 120.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2CoO4 _chemical_formula_sum 'Ga4 Co2 O8' _cell_volume 145.482 _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 Co Co0 1 0.875 0.250 0.125 1.0 Co Co1 1 0.125 0.750 0.875 1.0 Ga Ga2 1 0.500 0.500 1.000 1.0 Ga Ga3 1 0.500 0.000 0.500 1.0 Ga Ga4 1 0.500 0.500 0.500 1.0 Ga Ga5 1 1.000 0.000 0.500 1.0 O O6 1 0.262 0.023 0.739 1.0 O O7 1 0.738 0.523 0.261 1.0 O O8 1 0.738 0.977 0.715 1.0 O O9 1 0.285 0.523 0.261 1.0 O O10 1 0.715 0.477 0.739 1.0 O O11 1 0.262 0.023 0.285 1.0 O O12 1 0.738 0.977 0.261 1.0 O O13 1 0.262 0.477 0.739 1.0 [/CIF]

LiBi2(PO4)3

P-1

triclinic

LiBi2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Bi(1)O6 octahedra, a cornercorner with one Bi(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(6), and one O(7) atom to form BiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. In the second Bi site, Bi(2) is bonded to one O(1), one O(12), one O(2), one O(5), one O(8), and one O(9) atom to form BiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. There are three 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 corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 17-52°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-58°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Bi(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Bi(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Bi(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Bi(2) and one P(3) atom.

LiBi2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Bi(1)O6 octahedra, a cornercorner with one Bi(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Li(1)-O(11) bond length is 1.93 Å. The Li(1)-O(2) bond length is 2.07 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(8) bond length is 2.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(6), and one O(7) atom to form BiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. The Bi(1)-O(10) bond length is 2.33 Å. The Bi(1)-O(11) bond length is 2.42 Å. The Bi(1)-O(3) bond length is 2.32 Å. The Bi(1)-O(4) bond length is 2.36 Å. The Bi(1)-O(6) bond length is 2.36 Å. The Bi(1)-O(7) bond length is 2.32 Å. In the second Bi site, Bi(2) is bonded to one O(1), one O(12), one O(2), one O(5), one O(8), and one O(9) atom to form BiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. The Bi(2)-O(1) bond length is 2.16 Å. The Bi(2)-O(12) bond length is 2.15 Å. The Bi(2)-O(2) bond length is 2.24 Å. The Bi(2)-O(5) bond length is 2.23 Å. The Bi(2)-O(8) bond length is 2.24 Å. The Bi(2)-O(9) bond length is 2.17 Å. There are three 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 corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 17-52°. The P(1)-O(2) bond length is 1.60 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(1), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-58°. The P(2)-O(1) bond length is 1.58 Å. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(9) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-49°. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(12) bond length is 1.57 Å. The P(3)-O(5) bond length is 1.60 Å. The P(3)-O(6) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Bi(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Bi(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Bi(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Bi(2) and one P(3) atom.

[CIF] data_LiBi2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.787 _cell_length_b 9.683 _cell_length_c 8.772 _cell_angle_alpha 63.442 _cell_angle_beta 60.145 _cell_angle_gamma 62.969 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBi2(PO4)3 _chemical_formula_sum 'Li2 Bi4 P6 O24' _cell_volume 552.470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.682 0.122 0.258 1.0 Li Li1 1 0.318 0.878 0.742 1.0 Bi Bi2 1 0.136 0.565 0.148 1.0 Bi Bi3 1 0.339 0.967 0.337 1.0 Bi Bi4 1 0.661 0.033 0.663 1.0 Bi Bi5 1 0.864 0.435 0.852 1.0 P P6 1 0.265 0.236 0.549 1.0 P P7 1 0.054 0.759 0.739 1.0 P P8 1 0.453 0.754 0.047 1.0 P P9 1 0.547 0.246 0.953 1.0 P P10 1 0.946 0.241 0.261 1.0 P P11 1 0.735 0.764 0.451 1.0 O O12 1 0.139 0.109 0.208 1.0 O O13 1 0.228 0.086 0.554 1.0 O O14 1 0.219 0.386 0.398 1.0 O O15 1 0.153 0.250 0.743 1.0 O O16 1 0.532 0.116 0.150 1.0 O O17 1 0.257 0.746 0.131 1.0 O O18 1 0.034 0.595 0.786 1.0 O O19 1 0.479 0.188 0.500 1.0 O O20 1 0.165 0.810 0.527 1.0 O O21 1 0.601 0.593 0.027 1.0 O O22 1 0.151 0.754 0.848 1.0 O O23 1 0.495 0.814 0.158 1.0 O O24 1 0.505 0.186 0.842 1.0 O O25 1 0.849 0.246 0.152 1.0 O O26 1 0.399 0.407 0.973 1.0 O O27 1 0.835 0.190 0.473 1.0 O O28 1 0.521 0.812 0.500 1.0 O O29 1 0.966 0.405 0.214 1.0 O O30 1 0.743 0.254 0.869 1.0 O O31 1 0.468 0.884 0.850 1.0 O O32 1 0.847 0.750 0.257 1.0 O O33 1 0.781 0.614 0.602 1.0 O O34 1 0.772 0.914 0.446 1.0 O O35 1 0.861 0.890 0.792 1.0 [/CIF]

FeIr3

I4/mmm

tetragonal

FeIr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Fe(1) is bonded to four equivalent Ir(2) and eight equivalent Ir(1) atoms to form FeIr12 cuboctahedra that share corners with four equivalent Fe(1)Ir12 cuboctahedra, corners with eight equivalent Ir(2)Fe4Ir8 cuboctahedra, edges with eight equivalent Fe(1)Ir12 cuboctahedra, edges with sixteen equivalent Ir(1)Fe4Ir8 cuboctahedra, faces with four equivalent Fe(1)Ir12 cuboctahedra, faces with six equivalent Ir(2)Fe4Ir8 cuboctahedra, and faces with eight equivalent Ir(1)Fe4Ir8 cuboctahedra. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Fe(1), four equivalent Ir(1), and four equivalent Ir(2) atoms to form IrFe4Ir8 cuboctahedra that share corners with twelve equivalent Ir(1)Fe4Ir8 cuboctahedra, edges with eight equivalent Fe(1)Ir12 cuboctahedra, edges with eight equivalent Ir(1)Fe4Ir8 cuboctahedra, edges with eight equivalent Ir(2)Fe4Ir8 cuboctahedra, faces with four equivalent Fe(1)Ir12 cuboctahedra, faces with four equivalent Ir(2)Fe4Ir8 cuboctahedra, and faces with ten equivalent Ir(1)Fe4Ir8 cuboctahedra. In the second Ir site, Ir(2) is bonded to four equivalent Fe(1) and eight equivalent Ir(1) atoms to form IrFe4Ir8 cuboctahedra that share corners with four equivalent Ir(2)Fe4Ir8 cuboctahedra, corners with eight equivalent Fe(1)Ir12 cuboctahedra, edges with eight equivalent Ir(2)Fe4Ir8 cuboctahedra, edges with sixteen equivalent Ir(1)Fe4Ir8 cuboctahedra, faces with four equivalent Ir(2)Fe4Ir8 cuboctahedra, faces with six equivalent Fe(1)Ir12 cuboctahedra, and faces with eight equivalent Ir(1)Fe4Ir8 cuboctahedra.

FeIr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Fe(1) is bonded to four equivalent Ir(2) and eight equivalent Ir(1) atoms to form FeIr12 cuboctahedra that share corners with four equivalent Fe(1)Ir12 cuboctahedra, corners with eight equivalent Ir(2)Fe4Ir8 cuboctahedra, edges with eight equivalent Fe(1)Ir12 cuboctahedra, edges with sixteen equivalent Ir(1)Fe4Ir8 cuboctahedra, faces with four equivalent Fe(1)Ir12 cuboctahedra, faces with six equivalent Ir(2)Fe4Ir8 cuboctahedra, and faces with eight equivalent Ir(1)Fe4Ir8 cuboctahedra. All Fe(1)-Ir(2) bond lengths are 2.70 Å. All Fe(1)-Ir(1) bond lengths are 2.69 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Fe(1), four equivalent Ir(1), and four equivalent Ir(2) atoms to form IrFe4Ir8 cuboctahedra that share corners with twelve equivalent Ir(1)Fe4Ir8 cuboctahedra, edges with eight equivalent Fe(1)Ir12 cuboctahedra, edges with eight equivalent Ir(1)Fe4Ir8 cuboctahedra, edges with eight equivalent Ir(2)Fe4Ir8 cuboctahedra, faces with four equivalent Fe(1)Ir12 cuboctahedra, faces with four equivalent Ir(2)Fe4Ir8 cuboctahedra, and faces with ten equivalent Ir(1)Fe4Ir8 cuboctahedra. All Ir(1)-Ir(1) bond lengths are 2.70 Å. All Ir(1)-Ir(2) bond lengths are 2.69 Å. In the second Ir site, Ir(2) is bonded to four equivalent Fe(1) and eight equivalent Ir(1) atoms to form IrFe4Ir8 cuboctahedra that share corners with four equivalent Ir(2)Fe4Ir8 cuboctahedra, corners with eight equivalent Fe(1)Ir12 cuboctahedra, edges with eight equivalent Ir(2)Fe4Ir8 cuboctahedra, edges with sixteen equivalent Ir(1)Fe4Ir8 cuboctahedra, faces with four equivalent Ir(2)Fe4Ir8 cuboctahedra, faces with six equivalent Fe(1)Ir12 cuboctahedra, and faces with eight equivalent Ir(1)Fe4Ir8 cuboctahedra.

[CIF] data_FeIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.663 _cell_length_b 4.663 _cell_length_c 4.663 _cell_angle_alpha 131.683 _cell_angle_beta 131.683 _cell_angle_gamma 70.730 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeIr3 _chemical_formula_sum 'Fe1 Ir3' _cell_volume 55.401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.000 0.000 1.0 Ir Ir1 1 0.750 0.250 0.500 1.0 Ir Ir2 1 0.250 0.750 0.500 1.0 Ir Ir3 1 0.500 0.500 0.000 1.0 [/CIF]

Li9Mn2Co5O16

P1

triclinic

Li9Mn2Co5O16 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(15), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to one O(10), one O(16), one O(2), one O(4), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(3), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(16), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the sixth Li site, Li(6) is bonded to one O(12), one O(13), one O(14), one O(3), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the seventh Li site, Li(7) is bonded to one O(1), one O(10), one O(13), one O(15), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the eighth Li site, Li(8) is bonded to one O(14), one O(15), one O(16), one O(2), one O(5), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the ninth Li site, Li(9) is bonded to one O(15), one O(16), one O(2), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(15), one O(2), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Mn site, Mn(2) is bonded to one O(11), one O(14), one O(16), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), one O(16), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Co site, Co(2) is bonded to one O(13), one O(14), one O(15), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(3), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Co site, Co(4) is bonded to one O(12), one O(14), one O(2), one O(3), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the fifth Co site, Co(5) is bonded to one O(1), one O(10), one O(11), one O(4), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(7), one Mn(1), one Co(3), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li3MnCo2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(12)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(8), one Li(9), one Mn(1), and one Co(4) atom to form OLi4MnCo octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(16)Li4MnCo octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(9)Li4Co2 octahedra, and edges with two equivalent O(15)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(6), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, and edges with two equivalent O(14)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(2), one Co(4), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(10)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(16)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded to one Li(3), one Li(5), one Li(8), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(11)Li3MnCo2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(14)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Li(6), one Mn(2), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(16)Li4MnCo octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, and edges with two equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), one Li(7), one Li(9), one Co(1), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth O site, O(8) is bonded to one Li(6), one Li(7), one Li(8), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(10)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(16)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, and edges with two equivalent O(15)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Li(9), one Co(4), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(7), one Mn(1), one Co(1), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Li(5), one Mn(2), one Co(3), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Li(6), one Mn(1), one Co(3), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(3)Li3Co3 octahedra, and edges with two equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(7), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(6), one Li(8), one Mn(2), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(3)Li3Co3 octahedra, and edges with two equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(7), one Li(8), one Li(9), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(5), one Li(8), one Li(9), one Mn(2), and one Co(1) atom to form OLi4MnCo octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(7)Li4Co2 octahedra, and edges with two equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-5°.

Li9Mn2Co5O16 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(15), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(1)-O(1) bond length is 2.20 Å. The Li(1)-O(12) bond length is 2.10 Å. The Li(1)-O(15) bond length is 2.14 Å. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(3) bond length is 2.15 Å. The Li(1)-O(9) bond length is 2.14 Å. In the second Li site, Li(2) is bonded to one O(10), one O(16), one O(2), one O(4), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. The Li(2)-O(10) bond length is 2.28 Å. The Li(2)-O(16) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.23 Å. The Li(2)-O(4) bond length is 2.14 Å. The Li(2)-O(7) bond length is 2.20 Å. The Li(2)-O(9) bond length is 2.19 Å. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(3), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Li(3)-O(11) bond length is 2.16 Å. The Li(3)-O(14) bond length is 2.12 Å. The Li(3)-O(3) bond length is 2.21 Å. The Li(3)-O(4) bond length is 2.09 Å. The Li(3)-O(5) bond length is 2.04 Å. The Li(3)-O(9) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(4)-O(1) bond length is 2.23 Å. The Li(4)-O(10) bond length is 2.06 Å. The Li(4)-O(11) bond length is 2.22 Å. The Li(4)-O(12) bond length is 2.10 Å. The Li(4)-O(4) bond length is 2.08 Å. The Li(4)-O(6) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(16), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Li(5)-O(11) bond length is 2.16 Å. The Li(5)-O(13) bond length is 2.21 Å. The Li(5)-O(16) bond length is 2.05 Å. The Li(5)-O(5) bond length is 2.11 Å. The Li(5)-O(6) bond length is 2.11 Å. The Li(5)-O(7) bond length is 2.11 Å. In the sixth Li site, Li(6) is bonded to one O(12), one O(13), one O(14), one O(3), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. The Li(6)-O(12) bond length is 2.13 Å. The Li(6)-O(13) bond length is 2.15 Å. The Li(6)-O(14) bond length is 2.27 Å. The Li(6)-O(3) bond length is 2.21 Å. The Li(6)-O(6) bond length is 2.25 Å. The Li(6)-O(8) bond length is 2.14 Å. In the seventh Li site, Li(7) is bonded to one O(1), one O(10), one O(13), one O(15), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(7)-O(1) bond length is 2.16 Å. The Li(7)-O(10) bond length is 2.12 Å. The Li(7)-O(13) bond length is 2.14 Å. The Li(7)-O(15) bond length is 2.08 Å. The Li(7)-O(7) bond length is 2.08 Å. The Li(7)-O(8) bond length is 2.10 Å. In the eighth Li site, Li(8) is bonded to one O(14), one O(15), one O(16), one O(2), one O(5), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(8)-O(14) bond length is 2.18 Å. The Li(8)-O(15) bond length is 2.25 Å. The Li(8)-O(16) bond length is 2.12 Å. The Li(8)-O(2) bond length is 2.12 Å. The Li(8)-O(5) bond length is 2.18 Å. The Li(8)-O(8) bond length is 2.18 Å. In the ninth Li site, Li(9) is bonded to one O(15), one O(16), one O(2), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Li(9)-O(15) bond length is 2.13 Å. The Li(9)-O(16) bond length is 2.09 Å. The Li(9)-O(2) bond length is 2.09 Å. The Li(9)-O(5) bond length is 2.07 Å. The Li(9)-O(7) bond length is 2.17 Å. The Li(9)-O(9) bond length is 2.03 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(15), one O(2), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Mn(1)-O(1) bond length is 1.95 Å. The Mn(1)-O(10) bond length is 2.00 Å. The Mn(1)-O(12) bond length is 1.93 Å. The Mn(1)-O(15) bond length is 1.94 Å. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(14), one O(16), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. The Mn(2)-O(11) bond length is 1.97 Å. The Mn(2)-O(14) bond length is 1.97 Å. The Mn(2)-O(16) bond length is 1.94 Å. The Mn(2)-O(4) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 1.91 Å. The Mn(2)-O(6) bond length is 1.96 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), one O(16), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Co(1)-O(10) bond length is 2.01 Å. The Co(1)-O(13) bond length is 2.05 Å. The Co(1)-O(16) bond length is 2.01 Å. The Co(1)-O(6) bond length is 2.04 Å. The Co(1)-O(7) bond length is 1.94 Å. The Co(1)-O(8) bond length is 2.15 Å. In the second Co site, Co(2) is bonded to one O(13), one O(14), one O(15), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Co(2)-O(13) bond length is 2.14 Å. The Co(2)-O(14) bond length is 2.07 Å. The Co(2)-O(15) bond length is 1.91 Å. The Co(2)-O(3) bond length is 1.98 Å. The Co(2)-O(5) bond length is 2.00 Å. The Co(2)-O(8) bond length is 2.04 Å. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(3), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Co(3)-O(1) bond length is 1.96 Å. The Co(3)-O(11) bond length is 2.05 Å. The Co(3)-O(12) bond length is 2.06 Å. The Co(3)-O(13) bond length is 1.92 Å. The Co(3)-O(3) bond length is 2.05 Å. The Co(3)-O(6) bond length is 2.08 Å. In the fourth Co site, Co(4) is bonded to one O(12), one O(14), one O(2), one O(3), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Co(4)-O(12) bond length is 2.14 Å. The Co(4)-O(14) bond length is 1.96 Å. The Co(4)-O(2) bond length is 1.93 Å. The Co(4)-O(3) bond length is 1.99 Å. The Co(4)-O(4) bond length is 2.12 Å. The Co(4)-O(9) bond length is 1.92 Å. In the fifth Co site, Co(5) is bonded to one O(1), one O(10), one O(11), one O(4), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Co(5)-O(1) bond length is 2.15 Å. The Co(5)-O(10) bond length is 2.07 Å. The Co(5)-O(11) bond length is 2.00 Å. The Co(5)-O(4) bond length is 2.04 Å. The Co(5)-O(7) bond length is 1.92 Å. The Co(5)-O(9) bond length is 1.97 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(7), one Mn(1), one Co(3), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li3MnCo2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(12)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(8), one Li(9), one Mn(1), and one Co(4) atom to form OLi4MnCo octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(16)Li4MnCo octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(9)Li4Co2 octahedra, and edges with two equivalent O(15)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(6), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(12)Li3MnCo2 octahedra, and edges with two equivalent O(14)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(2), one Co(4), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(10)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(16)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded to one Li(3), one Li(5), one Li(8), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(11)Li3MnCo2 octahedra, a cornercorner with one O(15)Li4MnCo octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(14)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Li(6), one Mn(2), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3MnCo2 octahedra, a cornercorner with one O(16)Li4MnCo octahedra, corners with two equivalent O(10)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, and edges with two equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), one Li(7), one Li(9), one Co(1), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, corners with two equivalent O(15)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(10)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth O site, O(8) is bonded to one Li(6), one Li(7), one Li(8), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(10)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(12)Li3MnCo2 octahedra, corners with two equivalent O(16)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(2)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, and edges with two equivalent O(15)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Li(9), one Co(4), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(7), one Mn(1), one Co(1), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Li(5), one Mn(2), one Co(3), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Li(6), one Mn(1), one Co(3), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(3)Li3Co3 octahedra, and edges with two equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(7), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4MnCo octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(6), one Li(8), one Mn(2), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(16)Li4MnCo octahedra, edges with two equivalent O(3)Li3Co3 octahedra, and edges with two equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(7), one Li(8), one Li(9), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li4MnCo octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4MnCo octahedra, an edgeedge with one O(5)Li4MnCo octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(5), one Li(8), one Li(9), one Mn(2), and one Co(1) atom to form OLi4MnCo octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(15)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(7)Li4Co2 octahedra, and edges with two equivalent O(5)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-5°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.120 _cell_length_b 7.637 _cell_length_c 7.827 _cell_angle_alpha 98.032 _cell_angle_beta 101.708 _cell_angle_gamma 103.271 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 286.017 _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 0.494 0.124 0.870 1.0 Li Li1 1 0.499 0.998 0.506 1.0 Li Li2 1 0.500 0.372 0.622 1.0 Li Li3 1 0.500 0.249 0.252 1.0 Li Li4 1 0.507 0.629 0.383 1.0 Li Li5 1 0.499 0.500 0.001 1.0 Li Li6 1 0.499 0.874 0.124 1.0 Li Li7 1 0.504 0.753 0.741 1.0 Li Li8 1 0.003 0.876 0.626 1.0 Mn Mn9 1 0.002 0.001 0.997 1.0 Mn Mn10 1 0.994 0.501 0.500 1.0 Co Co11 1 0.001 0.754 0.258 1.0 Co Co12 1 0.994 0.629 0.867 1.0 Co Co13 1 0.005 0.377 0.126 1.0 Co Co14 1 0.002 0.248 0.748 1.0 Co Co15 1 0.002 0.121 0.384 1.0 O O16 1 0.784 0.129 0.120 1.0 O O17 1 0.781 0.014 0.769 1.0 O O18 1 0.784 0.380 0.877 1.0 O O19 1 0.761 0.257 0.497 1.0 O O20 1 0.771 0.615 0.622 1.0 O O21 1 0.769 0.501 0.266 1.0 O O22 1 0.767 0.880 0.364 1.0 O O23 1 0.767 0.761 1.000 1.0 O O24 1 0.225 0.133 0.624 1.0 O O25 1 0.228 0.998 0.237 1.0 O O26 1 0.217 0.373 0.377 1.0 O O27 1 0.241 0.240 0.004 1.0 O O28 1 0.224 0.616 0.125 1.0 O O29 1 0.219 0.490 0.732 1.0 O O30 1 0.224 0.870 0.886 1.0 O O31 1 0.232 0.735 0.493 1.0 [/CIF]

Be2RuAu

Fm-3m

cubic

Be2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. Be(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Au(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Be(1) atoms. Au(1) is bonded in a body-centered cubic geometry to eight equivalent Be(1) atoms.

Be2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. Be(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Au(1) atoms. All Be(1)-Ru(1) bond lengths are 2.45 Å. All Be(1)-Au(1) bond lengths are 2.45 Å. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Be(1) atoms. Au(1) is bonded in a body-centered cubic geometry to eight equivalent Be(1) atoms.

[CIF] data_Be2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.004 _cell_length_b 4.004 _cell_length_c 4.004 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2RuAu _chemical_formula_sum 'Be2 Ru1 Au1' _cell_volume 45.387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.500 0.500 0.500 1.0 Be Be1 1 0.000 0.000 0.000 1.0 Ru Ru2 1 0.750 0.750 0.750 1.0 Au Au3 1 0.250 0.250 0.250 1.0 [/CIF]

K2PuCl5

Pnma

orthorhombic

K2PuCl5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. Pu(1) is bonded to one Cl(1), one Cl(3), one Cl(4), and four equivalent Cl(2) atoms to form distorted edge-sharing PuCl7 pentagonal bipyramids. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and one Pu(1) atom to form distorted ClK4Pu trigonal bipyramids that share a cornercorner with one Cl(3)K4Pu trigonal bipyramid, corners with four equivalent Cl(1)K4Pu trigonal bipyramids, corners with four equivalent Cl(4)K4Pu trigonal bipyramids, corners with four equivalent Cl(2)K2Pu2 trigonal pyramids, an edgeedge with one Cl(4)K4Pu trigonal bipyramid, edges with four equivalent Cl(3)K4Pu trigonal bipyramids, edges with four equivalent Cl(2)K2Pu2 trigonal pyramids, and a faceface with one Cl(4)K4Pu trigonal bipyramid. In the second Cl site, Cl(2) is bonded to two equivalent K(1) and two equivalent Pu(1) atoms to form distorted ClK2Pu2 trigonal pyramids that share corners with two equivalent Cl(1)K4Pu trigonal bipyramids, corners with two equivalent Cl(3)K4Pu trigonal bipyramids, corners with four equivalent Cl(4)K4Pu trigonal bipyramids, corners with six equivalent Cl(2)K2Pu2 trigonal pyramids, an edgeedge with one Cl(4)K4Pu trigonal bipyramid, edges with two equivalent Cl(1)K4Pu trigonal bipyramids, edges with two equivalent Cl(3)K4Pu trigonal bipyramids, and an edgeedge with one Cl(2)K2Pu2 trigonal pyramid. In the third Cl site, Cl(3) is bonded to four equivalent K(1) and one Pu(1) atom to form distorted ClK4Pu trigonal bipyramids that share a cornercorner with one Cl(1)K4Pu trigonal bipyramid, corners with four equivalent Cl(3)K4Pu trigonal bipyramids, corners with five equivalent Cl(4)K4Pu trigonal bipyramids, corners with four equivalent Cl(2)K2Pu2 trigonal pyramids, edges with two equivalent Cl(4)K4Pu trigonal bipyramids, edges with four equivalent Cl(1)K4Pu trigonal bipyramids, and edges with four equivalent Cl(2)K2Pu2 trigonal pyramids. In the fourth Cl site, Cl(4) is bonded to four equivalent K(1) and one Pu(1) atom to form ClK4Pu trigonal bipyramids that share corners with four equivalent Cl(1)K4Pu trigonal bipyramids, corners with five equivalent Cl(3)K4Pu trigonal bipyramids, corners with eight equivalent Cl(2)K2Pu2 trigonal pyramids, an edgeedge with one Cl(1)K4Pu trigonal bipyramid, edges with two equivalent Cl(3)K4Pu trigonal bipyramids, edges with two equivalent Cl(4)K4Pu trigonal bipyramids, edges with two equivalent Cl(2)K2Pu2 trigonal pyramids, and a faceface with one Cl(1)K4Pu trigonal bipyramid.

K2PuCl5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. There is one shorter (3.17 Å) and one longer (3.21 Å) K(1)-Cl(1) bond length. There is one shorter (3.29 Å) and one longer (3.33 Å) K(1)-Cl(2) bond length. There is one shorter (3.27 Å) and one longer (3.34 Å) K(1)-Cl(3) bond length. There is one shorter (3.16 Å) and one longer (3.20 Å) K(1)-Cl(4) bond length. Pu(1) is bonded to one Cl(1), one Cl(3), one Cl(4), and four equivalent Cl(2) atoms to form distorted edge-sharing PuCl7 pentagonal bipyramids. The Pu(1)-Cl(1) bond length is 2.75 Å. The Pu(1)-Cl(3) bond length is 2.75 Å. The Pu(1)-Cl(4) bond length is 2.81 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Pu(1)-Cl(2) bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and one Pu(1) atom to form distorted ClK4Pu trigonal bipyramids that share a cornercorner with one Cl(3)K4Pu trigonal bipyramid, corners with four equivalent Cl(1)K4Pu trigonal bipyramids, corners with four equivalent Cl(4)K4Pu trigonal bipyramids, corners with four equivalent Cl(2)K2Pu2 trigonal pyramids, an edgeedge with one Cl(4)K4Pu trigonal bipyramid, edges with four equivalent Cl(3)K4Pu trigonal bipyramids, edges with four equivalent Cl(2)K2Pu2 trigonal pyramids, and a faceface with one Cl(4)K4Pu trigonal bipyramid. In the second Cl site, Cl(2) is bonded to two equivalent K(1) and two equivalent Pu(1) atoms to form distorted ClK2Pu2 trigonal pyramids that share corners with two equivalent Cl(1)K4Pu trigonal bipyramids, corners with two equivalent Cl(3)K4Pu trigonal bipyramids, corners with four equivalent Cl(4)K4Pu trigonal bipyramids, corners with six equivalent Cl(2)K2Pu2 trigonal pyramids, an edgeedge with one Cl(4)K4Pu trigonal bipyramid, edges with two equivalent Cl(1)K4Pu trigonal bipyramids, edges with two equivalent Cl(3)K4Pu trigonal bipyramids, and an edgeedge with one Cl(2)K2Pu2 trigonal pyramid. In the third Cl site, Cl(3) is bonded to four equivalent K(1) and one Pu(1) atom to form distorted ClK4Pu trigonal bipyramids that share a cornercorner with one Cl(1)K4Pu trigonal bipyramid, corners with four equivalent Cl(3)K4Pu trigonal bipyramids, corners with five equivalent Cl(4)K4Pu trigonal bipyramids, corners with four equivalent Cl(2)K2Pu2 trigonal pyramids, edges with two equivalent Cl(4)K4Pu trigonal bipyramids, edges with four equivalent Cl(1)K4Pu trigonal bipyramids, and edges with four equivalent Cl(2)K2Pu2 trigonal pyramids. In the fourth Cl site, Cl(4) is bonded to four equivalent K(1) and one Pu(1) atom to form ClK4Pu trigonal bipyramids that share corners with four equivalent Cl(1)K4Pu trigonal bipyramids, corners with five equivalent Cl(3)K4Pu trigonal bipyramids, corners with eight equivalent Cl(2)K2Pu2 trigonal pyramids, an edgeedge with one Cl(1)K4Pu trigonal bipyramid, edges with two equivalent Cl(3)K4Pu trigonal bipyramids, edges with two equivalent Cl(4)K4Pu trigonal bipyramids, edges with two equivalent Cl(2)K2Pu2 trigonal pyramids, and a faceface with one Cl(1)K4Pu trigonal bipyramid.

[CIF] data_K2PuCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.953 _cell_length_b 8.760 _cell_length_c 12.765 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PuCl5 _chemical_formula_sum 'K8 Pu4 Cl20' _cell_volume 889.242 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.548 0.496 0.329 1.0 K K1 1 0.952 0.496 0.829 1.0 K K2 1 0.048 0.504 0.171 1.0 K K3 1 0.548 0.004 0.329 1.0 K K4 1 0.452 0.504 0.671 1.0 K K5 1 0.452 0.996 0.671 1.0 K K6 1 0.952 0.004 0.829 1.0 K K7 1 0.048 0.996 0.171 1.0 Pu Pu8 1 0.069 0.250 0.497 1.0 Pu Pu9 1 0.431 0.250 0.997 1.0 Pu Pu10 1 0.569 0.750 0.003 1.0 Pu Pu11 1 0.931 0.750 0.503 1.0 Cl Cl12 1 0.835 0.750 0.295 1.0 Cl Cl13 1 0.165 0.960 0.420 1.0 Cl Cl14 1 0.665 0.460 0.080 1.0 Cl Cl15 1 0.130 0.750 0.679 1.0 Cl Cl16 1 0.077 0.250 0.992 1.0 Cl Cl17 1 0.370 0.750 0.179 1.0 Cl Cl18 1 0.165 0.250 0.705 1.0 Cl Cl19 1 0.423 0.250 0.492 1.0 Cl Cl20 1 0.335 0.540 0.920 1.0 Cl Cl21 1 0.335 0.960 0.920 1.0 Cl Cl22 1 0.665 0.750 0.795 1.0 Cl Cl23 1 0.630 0.250 0.821 1.0 Cl Cl24 1 0.665 0.040 0.080 1.0 Cl Cl25 1 0.870 0.250 0.321 1.0 Cl Cl26 1 0.835 0.460 0.580 1.0 Cl Cl27 1 0.335 0.250 0.205 1.0 Cl Cl28 1 0.165 0.540 0.420 1.0 Cl Cl29 1 0.577 0.750 0.508 1.0 Cl Cl30 1 0.835 0.040 0.580 1.0 Cl Cl31 1 0.923 0.750 0.008 1.0 [/CIF]

Na2DyCPO7

P2_1/m

monoclinic

Na2DyCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Dy(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(3)Na2DyC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(2)Na2DyC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Dy(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Na(1), one Dy(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Dy(1), and one P(1) atom to form distorted corner-sharing ONa2DyP tetrahedra.

Na2DyCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Na(1)-O(1) bond length is 2.25 Å. The Na(1)-O(2) bond length is 2.36 Å. The Na(1)-O(3) bond length is 2.42 Å. The Na(1)-O(4) bond length is 2.58 Å. The Na(1)-O(5) bond length is 2.61 Å. The Na(1)-O(6) bond length is 2.69 Å. Dy(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Dy(1)-O(2) bond length is 2.38 Å. The Dy(1)-O(3) bond length is 2.28 Å. The Dy(1)-O(5) bond length is 2.35 Å. The Dy(1)-O(6) bond length is 2.29 Å. Both Dy(1)-O(4) bond lengths are 2.25 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.33 Å. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.56 Å. Both P(1)-O(4) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(3)Na2DyC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(2)Na2DyC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Dy(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Na(1), one Dy(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Dy(1), and one P(1) atom to form distorted corner-sharing ONa2DyP tetrahedra.

[CIF] data_Na2DyPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.010 _cell_length_b 5.229 _cell_length_c 9.276 _cell_angle_alpha 89.128 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2DyPCO7 _chemical_formula_sum 'Na4 Dy2 P2 C2 O14' _cell_volume 339.972 _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 0.498 0.232 0.790 1.0 Na Na1 1 0.002 0.232 0.790 1.0 Na Na2 1 0.502 0.768 0.210 1.0 Na Na3 1 0.998 0.768 0.210 1.0 Dy Dy4 1 0.750 0.776 0.631 1.0 Dy Dy5 1 0.250 0.224 0.369 1.0 P P6 1 0.250 0.706 0.582 1.0 P P7 1 0.750 0.294 0.418 1.0 C C8 1 0.750 0.732 0.928 1.0 C C9 1 0.250 0.268 0.072 1.0 O O10 1 0.250 0.300 0.938 1.0 O O11 1 0.750 0.958 0.864 1.0 O O12 1 0.750 0.536 0.837 1.0 O O13 1 0.069 0.815 0.653 1.0 O O14 1 0.431 0.815 0.653 1.0 O O15 1 0.750 0.220 0.583 1.0 O O16 1 0.250 0.407 0.592 1.0 O O17 1 0.750 0.593 0.408 1.0 O O18 1 0.250 0.780 0.417 1.0 O O19 1 0.569 0.185 0.347 1.0 O O20 1 0.931 0.185 0.347 1.0 O O21 1 0.250 0.464 0.163 1.0 O O22 1 0.250 0.042 0.136 1.0 O O23 1 0.750 0.700 0.062 1.0 [/CIF]

Sr2CoSbO6

C2/m

monoclinic

Sr2CoSbO6 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to four equivalent Sr(1), one Co(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Co(1), and one Sb(1) atom.

Sr2CoSbO6 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. There are a spread of Sr(1)-O(1) bond distances ranging from 2.58-3.18 Å. There are a spread of Sr(1)-O(2) bond distances ranging from 2.65-3.01 Å. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. Both Co(1)-O(1) bond lengths are 1.91 Å. All Co(1)-O(2) bond lengths are 2.09 Å. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. Both Sb(1)-O(1) bond lengths are 2.04 Å. All Sb(1)-O(2) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to four equivalent Sr(1), one Co(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Co(1), and one Sb(1) atom.

[CIF] data_Sr2CoSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.604 _cell_length_b 5.645 _cell_length_c 5.645 _cell_angle_alpha 60.875 _cell_angle_beta 87.605 _cell_angle_gamma 118.376 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoSbO6 _chemical_formula_sum 'Sr2 Co1 Sb1 O6' _cell_volume 128.295 _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 0.500 0.000 0.500 1.0 O O1 1 0.796 0.054 0.258 1.0 O O2 1 0.204 0.946 0.742 1.0 O O3 1 0.727 0.511 0.276 1.0 O O4 1 0.273 0.489 0.724 1.0 O O5 1 0.273 0.998 0.216 1.0 O O6 1 0.727 0.002 0.784 1.0 Sb Sb7 1 0.000 0.000 0.000 1.0 Sr Sr8 1 0.748 0.497 0.749 1.0 Sr Sr9 1 0.252 0.503 0.251 1.0 [/CIF]

Mg(ClO4)2

P2_1/c

monoclinic

Mg(ClO4)2 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Cl(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cl(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cl(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cl(1) atom. Cl(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ClO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°.

Mg(ClO4)2 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Cl(1)O4 tetrahedra. Both Mg(1)-O(1) bond lengths are 2.10 Å. Both Mg(1)-O(2) bond lengths are 2.13 Å. Both Mg(1)-O(3) bond lengths are 2.11 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cl(1) atom. The O(1)-Cl(1) bond length is 1.46 Å. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cl(1) atom. The O(2)-Cl(1) bond length is 1.46 Å. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cl(1) atom. The O(3)-Cl(1) bond length is 1.48 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cl(1) atom. The O(4)-Cl(1) bond length is 1.42 Å. Cl(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ClO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°.

[CIF] data_Mg(ClO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.946 _cell_length_b 7.159 _cell_length_c 8.547 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 98.186 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(ClO4)2 _chemical_formula_sum 'Mg2 Cl4 O16' _cell_volume 299.540 _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 0.500 0.500 0.500 1.0 Mg Mg1 1 0.000 0.000 0.000 1.0 Cl Cl2 1 0.565 0.254 0.166 1.0 Cl Cl3 1 0.935 0.246 0.666 1.0 Cl Cl4 1 0.435 0.746 0.834 1.0 Cl Cl5 1 0.065 0.754 0.334 1.0 O O6 1 0.560 0.293 0.334 1.0 O O7 1 0.940 0.207 0.834 1.0 O O8 1 0.440 0.707 0.666 1.0 O O9 1 0.060 0.793 0.166 1.0 O O10 1 0.282 0.210 0.113 1.0 O O11 1 0.218 0.290 0.613 1.0 O O12 1 0.718 0.790 0.887 1.0 O O13 1 0.782 0.710 0.387 1.0 O O14 1 0.696 0.082 0.147 1.0 O O15 1 0.804 0.418 0.647 1.0 O O16 1 0.304 0.918 0.853 1.0 O O17 1 0.196 0.582 0.353 1.0 O O18 1 0.709 0.410 0.084 1.0 O O19 1 0.791 0.090 0.584 1.0 O O20 1 0.291 0.590 0.916 1.0 O O21 1 0.209 0.910 0.416 1.0 [/CIF]

KBS4(O3Cl)4

Cc

monoclinic

KBS4(O3Cl)4 crystallizes in the monoclinic Cc space group. K(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form distorted KO6 pentagonal pyramids that share a cornercorner with one S(1)ClO3 tetrahedra, a cornercorner with one S(3)ClO3 tetrahedra, corners with two equivalent S(2)ClO3 tetrahedra, and corners with two equivalent S(4)ClO3 tetrahedra. B(1) is bonded to one O(2), one O(4), one O(6), and one O(9) atom to form BO4 tetrahedra that share a cornercorner with one S(1)ClO3 tetrahedra, a cornercorner with one S(2)ClO3 tetrahedra, a cornercorner with one S(3)ClO3 tetrahedra, and a cornercorner with one S(4)ClO3 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(10), one O(11), one O(6), and one Cl(4) atom to form distorted SClO3 tetrahedra that share a cornercorner with one K(1)O6 pentagonal pyramid and a cornercorner with one B(1)O4 tetrahedra. In the second S site, S(2) is bonded to one O(2), one O(5), one O(7), and one Cl(2) atom to form distorted SClO3 tetrahedra that share corners with two equivalent K(1)O6 pentagonal pyramids and a cornercorner with one B(1)O4 tetrahedra. In the third S site, S(3) is bonded to one O(12), one O(8), one O(9), and one Cl(1) atom to form distorted SClO3 tetrahedra that share a cornercorner with one K(1)O6 pentagonal pyramid and a cornercorner with one B(1)O4 tetrahedra. In the fourth S site, S(4) is bonded to one O(1), one O(3), one O(4), and one Cl(3) atom to form distorted SClO3 tetrahedra that share corners with two equivalent K(1)O6 pentagonal pyramids and a cornercorner with one B(1)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one S(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one S(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one B(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one B(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(3) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one S(3) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one S(2) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one S(4) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one S(1) atom.

KBS4(O3Cl)4 crystallizes in the monoclinic Cc space group. K(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form distorted KO6 pentagonal pyramids that share a cornercorner with one S(1)ClO3 tetrahedra, a cornercorner with one S(3)ClO3 tetrahedra, corners with two equivalent S(2)ClO3 tetrahedra, and corners with two equivalent S(4)ClO3 tetrahedra. The K(1)-O(1) bond length is 2.74 Å. The K(1)-O(10) bond length is 2.80 Å. The K(1)-O(12) bond length is 2.84 Å. The K(1)-O(3) bond length is 2.92 Å. The K(1)-O(5) bond length is 2.75 Å. The K(1)-O(7) bond length is 2.78 Å. B(1) is bonded to one O(2), one O(4), one O(6), and one O(9) atom to form BO4 tetrahedra that share a cornercorner with one S(1)ClO3 tetrahedra, a cornercorner with one S(2)ClO3 tetrahedra, a cornercorner with one S(3)ClO3 tetrahedra, and a cornercorner with one S(4)ClO3 tetrahedra. The B(1)-O(2) bond length is 1.49 Å. The B(1)-O(4) bond length is 1.49 Å. The B(1)-O(6) bond length is 1.47 Å. The B(1)-O(9) bond length is 1.48 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(10), one O(11), one O(6), and one Cl(4) atom to form distorted SClO3 tetrahedra that share a cornercorner with one K(1)O6 pentagonal pyramid and a cornercorner with one B(1)O4 tetrahedra. The S(1)-O(10) bond length is 1.44 Å. The S(1)-O(11) bond length is 1.43 Å. The S(1)-O(6) bond length is 1.56 Å. The S(1)-Cl(4) bond length is 2.03 Å. In the second S site, S(2) is bonded to one O(2), one O(5), one O(7), and one Cl(2) atom to form distorted SClO3 tetrahedra that share corners with two equivalent K(1)O6 pentagonal pyramids and a cornercorner with one B(1)O4 tetrahedra. The S(2)-O(2) bond length is 1.56 Å. The S(2)-O(5) bond length is 1.44 Å. The S(2)-O(7) bond length is 1.44 Å. The S(2)-Cl(2) bond length is 2.02 Å. In the third S site, S(3) is bonded to one O(12), one O(8), one O(9), and one Cl(1) atom to form distorted SClO3 tetrahedra that share a cornercorner with one K(1)O6 pentagonal pyramid and a cornercorner with one B(1)O4 tetrahedra. The S(3)-O(12) bond length is 1.43 Å. The S(3)-O(8) bond length is 1.43 Å. The S(3)-O(9) bond length is 1.56 Å. The S(3)-Cl(1) bond length is 2.05 Å. In the fourth S site, S(4) is bonded to one O(1), one O(3), one O(4), and one Cl(3) atom to form distorted SClO3 tetrahedra that share corners with two equivalent K(1)O6 pentagonal pyramids and a cornercorner with one B(1)O4 tetrahedra. The S(4)-O(1) bond length is 1.44 Å. The S(4)-O(3) bond length is 1.43 Å. The S(4)-O(4) bond length is 1.55 Å. The S(4)-Cl(3) bond length is 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one S(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one S(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one B(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one B(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one K(1) and one S(3) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one S(3) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one S(2) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one S(4) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one S(1) atom.

[CIF] data_KBS4(ClO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.206 _cell_length_b 11.206 _cell_length_c 10.760 _cell_angle_alpha 83.000 _cell_angle_beta 83.000 _cell_angle_gamma 136.153 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBS4(ClO3)4 _chemical_formula_sum 'K2 B2 S8 Cl8 O24' _cell_volume 884.716 _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 0.348 0.514 0.404 1.0 K K1 1 0.514 0.348 0.904 1.0 B B2 1 0.122 0.880 0.501 1.0 B B3 1 0.880 0.122 0.001 1.0 S S4 1 0.614 0.061 0.940 1.0 S S5 1 0.197 0.379 0.799 1.0 S S6 1 0.061 0.614 0.440 1.0 S S7 1 0.250 0.952 0.712 1.0 S S8 1 0.741 0.790 0.051 1.0 S S9 1 0.952 0.250 0.212 1.0 S S10 1 0.379 0.197 0.299 1.0 S S11 1 0.790 0.741 0.551 1.0 Cl Cl12 1 0.697 0.047 0.343 1.0 Cl Cl13 1 0.343 0.641 0.767 1.0 Cl Cl14 1 0.641 0.343 0.267 1.0 Cl Cl15 1 0.835 0.931 0.614 1.0 Cl Cl16 1 0.356 0.842 0.060 1.0 Cl Cl17 1 0.842 0.356 0.560 1.0 Cl Cl18 1 0.931 0.835 0.114 1.0 Cl Cl19 1 0.047 0.697 0.843 1.0 O O20 1 0.731 0.609 0.665 1.0 O O21 1 0.286 0.011 0.384 1.0 O O22 1 0.678 0.686 0.468 1.0 O O23 1 0.982 0.853 0.463 1.0 O O24 1 0.273 0.347 0.875 1.0 O O25 1 0.071 0.714 0.535 1.0 O O26 1 0.347 0.185 0.174 1.0 O O27 1 0.973 0.386 0.145 1.0 O O28 1 0.945 0.151 0.118 1.0 O O29 1 0.213 0.648 0.424 1.0 O O30 1 0.648 0.213 0.924 1.0 O O31 1 0.638 0.016 0.828 1.0 O O32 1 0.853 0.982 0.963 1.0 O O33 1 0.714 0.071 0.035 1.0 O O34 1 0.294 0.072 0.784 1.0 O O35 1 0.151 0.945 0.618 1.0 O O36 1 0.185 0.347 0.674 1.0 O O37 1 0.609 0.731 0.165 1.0 O O38 1 0.686 0.678 0.968 1.0 O O39 1 0.011 0.286 0.884 1.0 O O40 1 0.347 0.273 0.375 1.0 O O41 1 0.072 0.294 0.284 1.0 O O42 1 0.386 0.973 0.645 1.0 O O43 1 0.016 0.638 0.328 1.0 [/CIF]

RbTiP2O7

P2_1/c

monoclinic

RbTiP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form TiO6 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(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-47°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-51°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Rb(1), one Ti(1), and one P(2) atom. In the second O site, O(6) is bonded in a distorted linear geometry to one Rb(1), one Ti(1), and one P(2) atom. In the third O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1), one Ti(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a linear geometry to one Rb(1), one Ti(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ti(1), and one P(1) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ti(1), and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one Rb(1), one P(1), and one P(2) atom.

RbTiP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms. The Rb(1)-O(1) bond length is 3.48 Å. The Rb(1)-O(4) bond length is 3.25 Å. The Rb(1)-O(5) bond length is 2.91 Å. The Rb(1)-O(6) bond length is 3.26 Å. There is one shorter (3.01 Å) and one longer (3.08 Å) Rb(1)-O(2) bond length. There is one shorter (2.94 Å) and one longer (3.04 Å) Rb(1)-O(3) bond length. There is one shorter (3.20 Å) and one longer (3.28 Å) Rb(1)-O(7) bond length. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Ti(1)-O(1) bond length is 1.97 Å. The Ti(1)-O(2) bond length is 2.12 Å. The Ti(1)-O(3) bond length is 2.09 Å. The Ti(1)-O(5) bond length is 2.09 Å. The Ti(1)-O(6) bond length is 2.00 Å. The Ti(1)-O(7) bond length is 2.12 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 corners with three equivalent Ti(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-47°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-51°. The P(2)-O(4) bond length is 1.64 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.52 Å. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Rb(1), one Ti(1), and one P(2) atom. In the second O site, O(6) is bonded in a distorted linear geometry to one Rb(1), one Ti(1), and one P(2) atom. In the third O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1), one Ti(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a linear geometry to one Rb(1), one Ti(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ti(1), and one P(1) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Ti(1), and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one Rb(1), one P(1), and one P(2) atom.

[CIF] data_RbTiP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.433 _cell_length_b 7.671 _cell_length_c 8.360 _cell_angle_alpha 74.191 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTiP2O7 _chemical_formula_sum 'Rb4 Ti4 P8 O28' _cell_volume 643.704 _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 0.183 0.189 0.945 1.0 Rb Rb1 1 0.683 0.811 0.555 1.0 Rb Rb2 1 0.817 0.811 0.055 1.0 Rb Rb3 1 0.317 0.189 0.445 1.0 Ti Ti4 1 0.898 0.238 0.241 1.0 Ti Ti5 1 0.398 0.762 0.259 1.0 Ti Ti6 1 0.102 0.762 0.759 1.0 Ti Ti7 1 0.602 0.238 0.741 1.0 P P8 1 0.597 0.132 0.172 1.0 P P9 1 0.097 0.868 0.328 1.0 P P10 1 0.403 0.868 0.828 1.0 P P11 1 0.903 0.132 0.672 1.0 P P12 1 0.634 0.436 0.314 1.0 P P13 1 0.134 0.564 0.186 1.0 P P14 1 0.366 0.564 0.686 1.0 P P15 1 0.866 0.436 0.814 1.0 O O16 1 0.589 0.154 0.985 1.0 O O17 1 0.089 0.846 0.515 1.0 O O18 1 0.411 0.846 0.015 1.0 O O19 1 0.911 0.154 0.485 1.0 O O20 1 0.499 0.998 0.271 1.0 O O21 1 0.999 0.002 0.229 1.0 O O22 1 0.501 0.002 0.729 1.0 O O23 1 0.001 0.998 0.771 1.0 O O24 1 0.734 0.084 0.239 1.0 O O25 1 0.234 0.916 0.261 1.0 O O26 1 0.266 0.916 0.761 1.0 O O27 1 0.766 0.084 0.739 1.0 O O28 1 0.559 0.328 0.198 1.0 O O29 1 0.059 0.672 0.302 1.0 O O30 1 0.441 0.672 0.802 1.0 O O31 1 0.941 0.328 0.698 1.0 O O32 1 0.723 0.445 0.767 1.0 O O33 1 0.223 0.555 0.733 1.0 O O34 1 0.277 0.555 0.233 1.0 O O35 1 0.777 0.445 0.267 1.0 O O36 1 0.892 0.324 0.993 1.0 O O37 1 0.392 0.676 0.507 1.0 O O38 1 0.108 0.676 0.007 1.0 O O39 1 0.608 0.324 0.493 1.0 O O40 1 0.924 0.625 0.771 1.0 O O41 1 0.424 0.375 0.729 1.0 O O42 1 0.076 0.375 0.229 1.0 O O43 1 0.576 0.625 0.271 1.0 [/CIF]

LiCr4In4O12

P1

triclinic

LiCr4In4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded to one In(3), one O(1), one O(6), one O(8), and one O(9) atom to form distorted LiInO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, a cornercorner with one O(10)Cr2In2 trigonal pyramid, a cornercorner with one O(11)Cr2In2 trigonal pyramid, an edgeedge with one Cr(3)O6 octahedra, and an edgeedge with one Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-69°. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, and corners with two equivalent Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the second Cr site, Cr(2) 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 CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(4)O6 octahedra, and corners with two equivalent Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-45°. In the third Cr site, Cr(3) 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 distorted CrO6 octahedra that share corners with two equivalent Cr(4)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and an edgeedge with one Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-48°. In the fourth Cr site, Cr(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, and an edgeedge with one Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-48°. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second In site, In(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the third In site, In(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. In the fourth In site, In(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Cr(1), one Cr(2), one In(3), and one In(4) atom. In the second O site, O(2) is bonded to one Cr(2), one Cr(4), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the third O site, O(3) is bonded to one Cr(1), one Cr(3), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Cr(2), one Cr(4), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Cr(1), one Cr(3), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Cr(3), one Cr(4), one In(3), and one In(4) atom. In the seventh O site, O(7) is bonded to one Cr(3), one Cr(4), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Cr(1), one Cr(3), one In(3), and one In(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Cr(2), one Cr(4), one In(3), and one In(4) atom. In the tenth O site, O(10) is bonded to one Cr(1), one Cr(3), one In(3), and one In(4) atom to form OCr2In2 trigonal pyramids that share a cornercorner with one Li(1)InO4 tetrahedra, a cornercorner with one O(12)Cr2In2 trigonal pyramid, a cornercorner with one O(7)Cr2In2 trigonal pyramid, corners with two equivalent O(3)Cr2In2 trigonal pyramids, corners with two equivalent O(5)Cr2In2 trigonal pyramids, and an edgeedge with one O(11)Cr2In2 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Cr(2), one Cr(4), one In(3), and one In(4) atom to form OCr2In2 trigonal pyramids that share a cornercorner with one Li(1)InO4 tetrahedra, a cornercorner with one O(12)Cr2In2 trigonal pyramid, a cornercorner with one O(7)Cr2In2 trigonal pyramid, corners with two equivalent O(2)Cr2In2 trigonal pyramids, corners with two equivalent O(4)Cr2In2 trigonal pyramids, and an edgeedge with one O(10)Cr2In2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Cr(1), one Cr(2), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids.

LiCr4In4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded to one In(3), one O(1), one O(6), one O(8), and one O(9) atom to form distorted LiInO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, a cornercorner with one O(10)Cr2In2 trigonal pyramid, a cornercorner with one O(11)Cr2In2 trigonal pyramid, an edgeedge with one Cr(3)O6 octahedra, and an edgeedge with one Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-69°. The Li(1)-In(3) bond length is 2.24 Å. The Li(1)-O(1) bond length is 1.87 Å. The Li(1)-O(6) bond length is 1.71 Å. The Li(1)-O(8) bond length is 1.96 Å. The Li(1)-O(9) bond length is 1.96 Å. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(3)O6 octahedra, and corners with two equivalent Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-45°. The Cr(1)-O(1) bond length is 2.15 Å. The Cr(1)-O(10) bond length is 2.05 Å. The Cr(1)-O(12) bond length is 2.12 Å. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(5) bond length is 2.02 Å. The Cr(1)-O(8) bond length is 2.09 Å. In the second Cr site, Cr(2) 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 CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(4)O6 octahedra, and corners with two equivalent Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-45°. The Cr(2)-O(1) bond length is 2.15 Å. The Cr(2)-O(11) bond length is 2.05 Å. The Cr(2)-O(12) bond length is 2.12 Å. The Cr(2)-O(2) bond length is 2.02 Å. The Cr(2)-O(4) bond length is 2.02 Å. The Cr(2)-O(9) bond length is 2.09 Å. In the third Cr site, Cr(3) 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 distorted CrO6 octahedra that share corners with two equivalent Cr(4)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and an edgeedge with one Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-48°. The Cr(3)-O(10) bond length is 2.04 Å. The Cr(3)-O(3) bond length is 2.01 Å. The Cr(3)-O(5) bond length is 2.05 Å. The Cr(3)-O(6) bond length is 2.26 Å. The Cr(3)-O(7) bond length is 2.06 Å. The Cr(3)-O(8) bond length is 2.13 Å. In the fourth Cr site, Cr(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, and an edgeedge with one Li(1)InO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-48°. The Cr(4)-O(11) bond length is 2.04 Å. The Cr(4)-O(2) bond length is 2.01 Å. The Cr(4)-O(4) bond length is 2.05 Å. The Cr(4)-O(6) bond length is 2.25 Å. The Cr(4)-O(7) bond length is 2.05 Å. The Cr(4)-O(9) bond length is 2.13 Å. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The In(1)-O(12) bond length is 2.28 Å. The In(1)-O(2) bond length is 2.22 Å. The In(1)-O(3) bond length is 2.21 Å. The In(1)-O(4) bond length is 2.39 Å. The In(1)-O(5) bond length is 2.39 Å. The In(1)-O(7) bond length is 2.16 Å. In the second In site, In(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The In(2)-O(12) bond length is 2.18 Å. The In(2)-O(2) bond length is 2.46 Å. The In(2)-O(3) bond length is 2.47 Å. The In(2)-O(4) bond length is 2.19 Å. The In(2)-O(5) bond length is 2.19 Å. The In(2)-O(7) bond length is 2.24 Å. In the third In site, In(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. The In(3)-O(1) bond length is 2.37 Å. The In(3)-O(10) bond length is 2.22 Å. The In(3)-O(11) bond length is 2.22 Å. The In(3)-O(6) bond length is 2.10 Å. The In(3)-O(8) bond length is 2.31 Å. The In(3)-O(9) bond length is 2.32 Å. In the fourth In site, In(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. The In(4)-O(1) bond length is 2.34 Å. The In(4)-O(10) bond length is 2.21 Å. The In(4)-O(11) bond length is 2.22 Å. The In(4)-O(6) bond length is 2.16 Å. The In(4)-O(8) bond length is 2.35 Å. The In(4)-O(9) bond length is 2.35 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Cr(1), one Cr(2), one In(3), and one In(4) atom. In the second O site, O(2) is bonded to one Cr(2), one Cr(4), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the third O site, O(3) is bonded to one Cr(1), one Cr(3), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Cr(2), one Cr(4), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Cr(1), one Cr(3), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Cr(3), one Cr(4), one In(3), and one In(4) atom. In the seventh O site, O(7) is bonded to one Cr(3), one Cr(4), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Cr(1), one Cr(3), one In(3), and one In(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Cr(2), one Cr(4), one In(3), and one In(4) atom. In the tenth O site, O(10) is bonded to one Cr(1), one Cr(3), one In(3), and one In(4) atom to form OCr2In2 trigonal pyramids that share a cornercorner with one Li(1)InO4 tetrahedra, a cornercorner with one O(12)Cr2In2 trigonal pyramid, a cornercorner with one O(7)Cr2In2 trigonal pyramid, corners with two equivalent O(3)Cr2In2 trigonal pyramids, corners with two equivalent O(5)Cr2In2 trigonal pyramids, and an edgeedge with one O(11)Cr2In2 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Cr(2), one Cr(4), one In(3), and one In(4) atom to form OCr2In2 trigonal pyramids that share a cornercorner with one Li(1)InO4 tetrahedra, a cornercorner with one O(12)Cr2In2 trigonal pyramid, a cornercorner with one O(7)Cr2In2 trigonal pyramid, corners with two equivalent O(2)Cr2In2 trigonal pyramids, corners with two equivalent O(4)Cr2In2 trigonal pyramids, and an edgeedge with one O(10)Cr2In2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Cr(1), one Cr(2), one In(1), and one In(2) atom to form a mixture of distorted edge and corner-sharing OCr2In2 trigonal pyramids.

[CIF] data_LiCr4In4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.222 _cell_length_b 5.617 _cell_length_c 7.939 _cell_angle_alpha 90.016 _cell_angle_beta 90.016 _cell_angle_gamma 88.863 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr4In4O12 _chemical_formula_sum 'Li1 Cr4 In4 O12' _cell_volume 232.813 _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 0.430 0.232 0.250 1.0 Cr Cr1 1 0.003 0.496 0.999 1.0 Cr Cr2 1 0.003 0.496 0.501 1.0 Cr Cr3 1 0.499 0.994 0.987 1.0 Cr Cr4 1 0.499 0.994 0.513 1.0 In In5 1 0.030 0.934 0.750 1.0 In In6 1 0.475 0.437 0.750 1.0 In In7 1 0.554 0.611 0.250 1.0 In In8 1 0.956 0.064 0.250 1.0 O O9 1 0.144 0.438 0.250 1.0 O O10 1 0.192 0.196 0.573 1.0 O O11 1 0.191 0.196 0.927 1.0 O O12 1 0.301 0.694 0.574 1.0 O O13 1 0.301 0.694 0.926 1.0 O O14 1 0.350 0.937 0.251 1.0 O O15 1 0.638 0.066 0.750 1.0 O O16 1 0.688 0.300 0.078 1.0 O O17 1 0.688 0.300 0.422 1.0 O O18 1 0.807 0.799 0.070 1.0 O O19 1 0.807 0.799 0.430 1.0 O O20 1 0.869 0.561 0.750 1.0 [/CIF]

CeIrIn

P-62m

hexagonal

CeIrIn crystallizes in the hexagonal P-62m space group. Ce(1) is bonded in a 11-coordinate geometry to one Ir(1), four equivalent Ir(2), and six equivalent In(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent In(1) atoms. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent In(1) atoms. In(1) is bonded in a 10-coordinate geometry to six equivalent Ce(1), two equivalent Ir(1), and two equivalent Ir(2) atoms.

CeIrIn crystallizes in the hexagonal P-62m space group. Ce(1) is bonded in a 11-coordinate geometry to one Ir(1), four equivalent Ir(2), and six equivalent In(1) atoms. The Ce(1)-Ir(1) bond length is 3.11 Å. All Ce(1)-Ir(2) bond lengths are 3.03 Å. There are two shorter (3.23 Å) and four longer (3.37 Å) Ce(1)-In(1) bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent In(1) atoms. All Ir(1)-In(1) bond lengths are 2.75 Å. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent In(1) atoms. All Ir(2)-In(1) bond lengths are 2.88 Å. In(1) is bonded in a 10-coordinate geometry to six equivalent Ce(1), two equivalent Ir(1), and two equivalent Ir(2) atoms.

[CIF] data_CeInIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.552 _cell_length_b 7.552 _cell_length_c 3.983 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeInIr _chemical_formula_sum 'Ce3 In3 Ir3' _cell_volume 196.747 _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 Ce Ce0 1 0.412 0.412 0.000 1.0 Ce Ce1 1 0.588 0.000 0.000 1.0 Ce Ce2 1 1.000 0.588 0.000 1.0 In In3 1 0.000 0.252 0.500 1.0 In In4 1 0.748 0.748 0.500 1.0 In In5 1 0.252 0.000 0.500 1.0 Ir Ir6 1 0.000 1.000 0.000 1.0 Ir Ir7 1 0.333 0.667 0.500 1.0 Ir Ir8 1 0.667 0.333 0.500 1.0 [/CIF]

LiFe2F7

P2/c

monoclinic

LiFe2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom.

LiFe2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Both Li(1)-F(2) bond lengths are 2.28 Å. Both Li(1)-F(4) bond lengths are 1.83 Å. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(1)-F(1) bond length is 1.97 Å. The Fe(1)-F(4) bond length is 1.86 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Fe(1)-F(2) bond length. There is one shorter (1.95 Å) and one longer (2.04 Å) Fe(1)-F(3) bond length. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom.

[CIF] data_LiFe2F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.185 _cell_length_b 5.583 _cell_length_c 10.107 _cell_angle_alpha 81.177 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe2F7 _chemical_formula_sum 'Li2 Fe4 F14' _cell_volume 289.080 _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 0.057 0.500 0.750 1.0 Li Li1 1 0.943 0.500 0.250 1.0 Fe Fe2 1 0.750 0.924 0.930 1.0 Fe Fe3 1 0.250 0.924 0.430 1.0 Fe Fe4 1 0.750 0.076 0.570 1.0 Fe Fe5 1 0.250 0.076 0.070 1.0 F F6 1 0.597 0.000 0.750 1.0 F F7 1 0.403 0.000 0.250 1.0 F F8 1 0.061 0.861 0.608 1.0 F F9 1 0.939 0.861 0.108 1.0 F F10 1 0.568 0.785 0.513 1.0 F F11 1 0.432 0.785 0.013 1.0 F F12 1 0.900 0.653 0.877 1.0 F F13 1 0.100 0.653 0.377 1.0 F F14 1 0.900 0.347 0.623 1.0 F F15 1 0.100 0.347 0.123 1.0 F F16 1 0.568 0.215 0.987 1.0 F F17 1 0.432 0.215 0.487 1.0 F F18 1 0.061 0.139 0.892 1.0 F F19 1 0.939 0.139 0.392 1.0 [/CIF]

Li5V4O12F

P2_1/c

monoclinic

Li5V4O12F crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one F(1) atom. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted corner-sharing LiO4F2 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one F(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the second V site, V(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(4) 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 Li(2), one Li(3), and one V(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one V(1), and one V(2) atom to form OLi2V2 tetrahedra that share corners with two equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with two equivalent F(1)Li6 octahedra and corners with four equivalent O(6)Li2V2 tetrahedra. The corner-sharing octahedra are not tilted.

Li5V4O12F crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one F(1) atom. The Li(1)-O(1) bond length is 2.45 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(5) bond length is 1.96 Å. The Li(1)-O(6) bond length is 2.45 Å. The Li(1)-F(1) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form distorted corner-sharing LiO4F2 octahedra. The corner-sharing octahedra are not tilted. Both Li(2)-O(1) bond lengths are 2.00 Å. Both Li(2)-O(2) bond lengths are 2.07 Å. Both Li(2)-F(1) bond lengths are 2.35 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one F(1) atom. The Li(3)-O(1) bond length is 2.38 Å. The Li(3)-O(2) bond length is 2.39 Å. The Li(3)-O(3) bond length is 1.97 Å. The Li(3)-O(6) bond length is 2.24 Å. The Li(3)-F(1) bond length is 2.13 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The V(1)-O(2) bond length is 1.69 Å. The V(1)-O(3) bond length is 1.79 Å. The V(1)-O(5) bond length is 2.08 Å. The V(1)-O(6) bond length is 1.87 Å. There is one shorter (1.95 Å) and one longer (2.21 Å) V(1)-O(4) bond length. In the second V site, V(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(4) atoms. The V(2)-O(1) bond length is 1.67 Å. The V(2)-O(3) bond length is 2.03 Å. The V(2)-O(5) bond length is 1.77 Å. The V(2)-O(6) bond length is 1.92 Å. There is one shorter (1.94 Å) and one longer (2.24 Å) V(2)-O(4) 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 Li(2), one Li(3), and one V(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one V(1), and one V(2) atom to form OLi2V2 tetrahedra that share corners with two equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with two equivalent F(1)Li6 octahedra and corners with four equivalent O(6)Li2V2 tetrahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li5V4O12F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.144 _cell_length_b 4.693 _cell_length_c 11.026 _cell_angle_alpha 65.308 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5V4O12F _chemical_formula_sum 'Li10 V8 O24 F2' _cell_volume 476.938 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.156 0.300 0.137 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.138 0.621 0.841 1.0 Li Li3 1 0.656 0.700 0.363 1.0 Li Li4 1 0.638 0.379 0.659 1.0 Li Li5 1 0.000 0.000 0.000 1.0 Li Li6 1 0.362 0.621 0.341 1.0 Li Li7 1 0.344 0.300 0.637 1.0 Li Li8 1 0.862 0.379 0.159 1.0 Li Li9 1 0.844 0.700 0.863 1.0 V V10 1 0.158 0.966 0.480 1.0 V V11 1 0.485 0.613 0.839 1.0 V V12 1 0.658 0.034 0.020 1.0 V V13 1 0.015 0.613 0.339 1.0 V V14 1 0.985 0.387 0.661 1.0 V V15 1 0.342 0.966 0.980 1.0 V V16 1 0.515 0.387 0.161 1.0 V V17 1 0.842 0.034 0.520 1.0 O O18 1 0.478 0.088 0.307 1.0 O O19 1 0.697 0.888 0.496 1.0 O O20 1 0.690 0.225 0.127 1.0 O O21 1 0.960 0.789 0.462 1.0 O O22 1 0.893 0.660 0.698 1.0 O O23 1 0.649 0.392 0.859 1.0 O O24 1 0.460 0.211 0.038 1.0 O O25 1 0.190 0.775 0.373 1.0 O O26 1 0.149 0.608 0.641 1.0 O O27 1 0.393 0.340 0.802 1.0 O O28 1 0.978 0.912 0.193 1.0 O O29 1 0.197 0.112 0.004 1.0 O O30 1 0.803 0.888 0.996 1.0 O O31 1 0.022 0.088 0.807 1.0 O O32 1 0.607 0.660 0.198 1.0 O O33 1 0.851 0.392 0.359 1.0 O O34 1 0.810 0.225 0.627 1.0 O O35 1 0.540 0.789 0.962 1.0 O O36 1 0.351 0.608 0.141 1.0 O O37 1 0.107 0.340 0.302 1.0 O O38 1 0.040 0.211 0.538 1.0 O O39 1 0.310 0.775 0.873 1.0 O O40 1 0.303 0.112 0.504 1.0 O O41 1 0.522 0.912 0.693 1.0 F F42 1 0.000 0.500 0.000 1.0 F F43 1 0.500 0.500 0.500 1.0 [/CIF]

ErTlS2O9

P2_1/c

monoclinic

ErTlS2O9 crystallizes in the monoclinic P2_1/c space group. Er(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. Tl(1) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one Er(1) atom. In the second O site, O(6) is bonded in a distorted water-like geometry to one Er(1) and one S(1) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Er(1) and one S(1) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Er(1) and one S(1) atom. In the fifth O site, O(1) is bonded in a single-bond geometry to one Tl(1) and one S(2) atom. In the sixth O site, O(9) is bonded in a bent 150 degrees geometry to one Er(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one S(1) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Er(1) and one S(2) atom. In the ninth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one S(2) atom.

ErTlS2O9 crystallizes in the monoclinic P2_1/c space group. Er(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Er(1)-O(2) bond length is 2.44 Å. The Er(1)-O(3) bond length is 2.29 Å. The Er(1)-O(4) bond length is 2.30 Å. The Er(1)-O(5) bond length is 2.37 Å. The Er(1)-O(6) bond length is 2.38 Å. The Er(1)-O(7) bond length is 2.46 Å. The Er(1)-O(8) bond length is 2.32 Å. The Er(1)-O(9) bond length is 2.29 Å. Tl(1) is bonded in a single-bond geometry to one O(1) atom. The Tl(1)-O(1) bond length is 2.75 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(6) bond length is 1.51 Å. The S(1)-O(7) bond length is 1.49 Å. The S(1)-O(8) bond length is 1.49 Å. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(9) atom. The S(2)-O(1) bond length is 1.47 Å. The S(2)-O(3) bond length is 1.49 Å. The S(2)-O(4) bond length is 1.50 Å. The S(2)-O(9) bond length is 1.49 Å. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one Er(1) atom. In the second O site, O(6) is bonded in a distorted water-like geometry to one Er(1) and one S(1) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Er(1) and one S(1) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Er(1) and one S(1) atom. In the fifth O site, O(1) is bonded in a single-bond geometry to one Tl(1) and one S(2) atom. In the sixth O site, O(9) is bonded in a bent 150 degrees geometry to one Er(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one S(1) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Er(1) and one S(2) atom. In the ninth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one S(2) atom.

[CIF] data_ErTlS2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.485 _cell_length_b 10.418 _cell_length_c 10.144 _cell_angle_alpha 119.709 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTlS2O9 _chemical_formula_sum 'Er4 Tl4 S8 O36' _cell_volume 778.840 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.362 0.962 0.716 1.0 Er Er1 1 0.638 0.038 0.284 1.0 Er Er2 1 0.862 0.538 0.784 1.0 Er Er3 1 0.138 0.462 0.216 1.0 Tl Tl4 1 0.332 0.687 0.966 1.0 Tl Tl5 1 0.668 0.313 0.034 1.0 Tl Tl6 1 0.832 0.813 0.534 1.0 Tl Tl7 1 0.168 0.187 0.466 1.0 S S8 1 0.130 0.317 0.874 1.0 S S9 1 0.870 0.683 0.126 1.0 S S10 1 0.630 0.183 0.626 1.0 S S11 1 0.370 0.817 0.374 1.0 S S12 1 0.200 0.602 0.599 1.0 S S13 1 0.800 0.398 0.401 1.0 S S14 1 0.700 0.898 0.901 1.0 S S15 1 0.300 0.102 0.099 1.0 O O16 1 0.784 0.040 0.966 1.0 O O17 1 0.216 0.960 0.034 1.0 O O18 1 0.284 0.460 0.534 1.0 O O19 1 0.716 0.540 0.466 1.0 O O20 1 0.206 0.176 0.762 1.0 O O21 1 0.794 0.824 0.238 1.0 O O22 1 0.706 0.324 0.738 1.0 O O23 1 0.294 0.676 0.262 1.0 O O24 1 0.311 0.729 0.675 1.0 O O25 1 0.689 0.271 0.325 1.0 O O26 1 0.811 0.771 0.825 1.0 O O27 1 0.189 0.229 0.175 1.0 O O28 1 0.383 0.113 0.974 1.0 O O29 1 0.617 0.887 0.026 1.0 O O30 1 0.883 0.387 0.526 1.0 O O31 1 0.117 0.613 0.474 1.0 O O32 1 0.093 0.946 0.768 1.0 O O33 1 0.907 0.054 0.232 1.0 O O34 1 0.593 0.554 0.732 1.0 O O35 1 0.407 0.446 0.268 1.0 O O36 1 0.250 0.422 0.984 1.0 O O37 1 0.750 0.578 0.016 1.0 O O38 1 0.750 0.078 0.516 1.0 O O39 1 0.250 0.922 0.484 1.0 O O40 1 0.011 0.298 0.971 1.0 O O41 1 0.989 0.702 0.029 1.0 O O42 1 0.511 0.202 0.529 1.0 O O43 1 0.489 0.798 0.471 1.0 O O44 1 0.056 0.383 0.787 1.0 O O45 1 0.944 0.617 0.213 1.0 O O46 1 0.556 0.117 0.713 1.0 O O47 1 0.444 0.883 0.287 1.0 O O48 1 0.585 0.884 0.784 1.0 O O49 1 0.415 0.116 0.216 1.0 O O50 1 0.085 0.616 0.716 1.0 O O51 1 0.915 0.384 0.284 1.0 [/CIF]

CaTiMn(PO4)3

R3c

trigonal

CaTiMn(PO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 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 two equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.

CaTiMn(PO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. All Ca(1)-O(2) bond lengths are 2.42 Å. All Ca(1)-O(3) bond lengths are 2.38 Å. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Ti(1)-O(2) bond lengths are 2.07 Å. All Ti(1)-O(4) bond lengths are 1.91 Å. Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Mn(1)-O(1) bond lengths are 1.97 Å. All Mn(1)-O(3) bond lengths are 2.07 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 two equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.57 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.

[CIF] data_CaTiMn(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.875 _cell_length_b 8.875 _cell_length_c 8.875 _cell_angle_alpha 58.433 _cell_angle_beta 58.433 _cell_angle_gamma 58.433 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiMn(PO4)3 _chemical_formula_sum 'Ca2 Ti2 Mn2 P6 O24' _cell_volume 476.520 _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 0.998 0.998 0.998 1.0 Ca Ca1 1 0.498 0.498 0.498 1.0 Ti Ti2 1 0.146 0.146 0.146 1.0 Ti Ti3 1 0.646 0.646 0.646 1.0 Mn Mn4 1 0.354 0.354 0.354 1.0 Mn Mn5 1 0.854 0.854 0.854 1.0 P P6 1 0.040 0.461 0.751 1.0 P P7 1 0.461 0.751 0.040 1.0 P P8 1 0.751 0.040 0.461 1.0 P P9 1 0.251 0.961 0.540 1.0 P P10 1 0.540 0.251 0.961 1.0 P P11 1 0.961 0.540 0.251 1.0 O O12 1 0.121 0.513 0.293 1.0 O O13 1 0.293 0.121 0.513 1.0 O O14 1 0.056 0.272 0.922 1.0 O O15 1 0.513 0.293 0.121 1.0 O O16 1 0.013 0.621 0.793 1.0 O O17 1 0.226 0.437 0.584 1.0 O O18 1 0.272 0.922 0.056 1.0 O O19 1 0.437 0.584 0.226 1.0 O O20 1 0.206 0.999 0.372 1.0 O O21 1 0.584 0.226 0.437 1.0 O O22 1 0.084 0.937 0.726 1.0 O O23 1 0.372 0.206 0.999 1.0 O O24 1 0.621 0.793 0.013 1.0 O O25 1 0.922 0.056 0.272 1.0 O O26 1 0.422 0.772 0.556 1.0 O O27 1 0.793 0.013 0.621 1.0 O O28 1 0.556 0.422 0.772 1.0 O O29 1 0.726 0.084 0.937 1.0 O O30 1 0.772 0.556 0.422 1.0 O O31 1 0.999 0.372 0.206 1.0 O O32 1 0.499 0.706 0.872 1.0 O O33 1 0.937 0.726 0.084 1.0 O O34 1 0.706 0.872 0.499 1.0 O O35 1 0.872 0.499 0.706 1.0 [/CIF]

Na2HfTaSi2PO12

Cc

monoclinic

Na2HfTaSi2PO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form HfO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Hf(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one Si(2) atom.

Na2HfTaSi2PO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Na(1)-O(10) bond length is 2.41 Å. The Na(1)-O(12) bond length is 2.54 Å. The Na(1)-O(4) bond length is 2.69 Å. The Na(1)-O(6) bond length is 2.95 Å. The Na(1)-O(7) bond length is 2.42 Å. The Na(1)-O(8) bond length is 2.40 Å. There is one shorter (2.70 Å) and one longer (2.89 Å) Na(1)-O(2) bond length. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(2)-O(10) bond length is 2.69 Å. The Na(2)-O(11) bond length is 2.52 Å. The Na(2)-O(12) bond length is 2.65 Å. The Na(2)-O(7) bond length is 2.49 Å. The Na(2)-O(8) bond length is 2.69 Å. The Na(2)-O(9) bond length is 2.59 Å. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form HfO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Hf(1)-O(1) bond length is 2.09 Å. The Hf(1)-O(2) bond length is 2.03 Å. The Hf(1)-O(3) bond length is 1.97 Å. The Hf(1)-O(7) bond length is 2.10 Å. The Hf(1)-O(8) bond length is 2.05 Å. The Hf(1)-O(9) bond length is 2.13 Å. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ta(1)-O(10) bond length is 2.11 Å. The Ta(1)-O(11) bond length is 1.99 Å. The Ta(1)-O(12) bond length is 2.01 Å. The Ta(1)-O(4) bond length is 1.97 Å. The Ta(1)-O(5) bond length is 1.94 Å. The Ta(1)-O(6) bond length is 2.02 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. The Si(1)-O(11) bond length is 1.64 Å. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(5) bond length is 1.66 Å. The Si(1)-O(8) bond length is 1.63 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. The Si(2)-O(12) bond length is 1.66 Å. The Si(2)-O(3) bond length is 1.60 Å. The Si(2)-O(4) bond length is 1.66 Å. The Si(2)-O(7) bond length is 1.62 Å. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(10) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.58 Å. The P(1)-O(9) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Hf(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one Si(2) atom.

[CIF] data_Na2HfTaSi2PO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.993 _cell_length_b 9.174 _cell_length_c 8.993 _cell_angle_alpha 119.160 _cell_angle_beta 119.736 _cell_angle_gamma 60.840 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2HfTaSi2PO12 _chemical_formula_sum 'Na4 Hf2 Ta2 Si4 P2 O24' _cell_volume 532.279 _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 0.649 0.062 0.353 1.0 Hf Hf1 1 0.147 0.562 0.851 1.0 Na Na2 1 0.378 0.753 0.243 1.0 Na Na3 1 0.257 0.253 0.122 1.0 Na Na4 1 0.505 0.494 0.517 1.0 Na Na5 1 0.983 0.994 0.995 1.0 O O6 1 0.717 0.915 0.510 1.0 O O7 1 0.486 0.926 0.135 1.0 O O8 1 0.870 0.917 0.287 1.0 O O9 1 0.365 0.426 0.014 1.0 O O10 1 0.990 0.415 0.783 1.0 O O11 1 0.213 0.417 0.630 1.0 O O12 1 0.282 0.069 0.489 1.0 O O13 1 0.496 0.082 0.857 1.0 O O14 1 0.134 0.086 0.724 1.0 O O15 1 0.643 0.582 0.004 1.0 O O16 1 0.011 0.569 0.218 1.0 O O17 1 0.776 0.586 0.366 1.0 O O18 1 0.418 0.235 0.426 1.0 O O19 1 0.567 0.231 0.218 1.0 O O20 1 0.789 0.230 0.593 1.0 O O21 1 0.282 0.731 0.933 1.0 O O22 1 0.074 0.735 0.082 1.0 O O23 1 0.907 0.730 0.711 1.0 O O24 1 0.573 0.766 0.551 1.0 O O25 1 0.439 0.772 0.776 1.0 O O26 1 0.228 0.770 0.430 1.0 O O27 1 0.724 0.272 0.061 1.0 O O28 1 0.949 0.266 0.927 1.0 O O29 1 0.070 0.270 0.272 1.0 P P30 1 0.749 0.752 0.539 1.0 P P31 1 0.961 0.252 0.751 1.0 Si Si32 1 0.462 0.753 0.958 1.0 Si Si33 1 0.042 0.749 0.251 1.0 Si Si34 1 0.542 0.253 0.038 1.0 Si Si35 1 0.249 0.249 0.458 1.0 Ta Ta36 1 0.354 0.938 0.647 1.0 Ta Ta37 1 0.853 0.438 0.146 1.0 [/CIF]

MnPO4

Fdd2

orthorhombic

MnPO4 crystallizes in the orthorhombic Fdd2 space group. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and four equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom.

MnPO4 crystallizes in the orthorhombic Fdd2 space group. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Mn(1)-O(2) bond lengths are 1.91 Å. There are two shorter (1.92 Å) and two longer (2.56 Å) Mn(1)-O(1) bond lengths. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Both P(1)-O(1) bond lengths are 1.57 Å. Both P(1)-O(2) bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom.

[CIF] data_MnPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.297 _cell_length_b 6.227 _cell_length_c 5.448 _cell_angle_alpha 77.046 _cell_angle_beta 56.263 _cell_angle_gamma 46.691 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPO4 _chemical_formula_sum 'Mn2 P2 O8' _cell_volume 144.681 _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 Mn Mn0 1 0.289 0.211 0.289 1.0 Mn Mn1 1 0.039 0.961 0.039 1.0 P P2 1 0.636 0.864 0.636 1.0 P P3 1 0.386 0.614 0.386 1.0 O O4 1 0.254 0.928 0.304 1.0 O O5 1 0.596 0.029 0.859 1.0 O O6 1 0.322 0.996 0.736 1.0 O O7 1 0.304 0.514 0.254 1.0 O O8 1 0.221 0.654 0.734 1.0 O O9 1 0.859 0.516 0.596 1.0 O O10 1 0.736 0.946 0.322 1.0 O O11 1 0.734 0.391 0.221 1.0 [/CIF]

MgWMn2FeO6

P1

triclinic

MgWMn2FeO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with three equivalent W(1)O6 octahedra and a faceface with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one W(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one W(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one W(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one W(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OMgMn2W trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one W(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OMgMn2W trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one W(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OMgMn2W trigonal pyramids.

MgWMn2FeO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with three equivalent W(1)O6 octahedra and a faceface with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. The Mg(1)-O(1) bond length is 2.09 Å. The Mg(1)-O(2) bond length is 2.12 Å. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-O(4) bond length is 2.16 Å. The Mg(1)-O(5) bond length is 2.13 Å. The Mg(1)-O(6) bond length is 2.22 Å. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. The W(1)-O(1) bond length is 2.09 Å. The W(1)-O(2) bond length is 2.09 Å. The W(1)-O(3) bond length is 2.19 Å. The W(1)-O(4) bond length is 2.07 Å. The W(1)-O(5) bond length is 2.14 Å. The W(1)-O(6) bond length is 2.05 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.67 Å. The Mn(1)-O(2) bond length is 2.44 Å. The Mn(1)-O(3) bond length is 2.50 Å. The Mn(1)-O(4) bond length is 2.09 Å. The Mn(1)-O(5) bond length is 2.09 Å. The Mn(1)-O(6) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(2)-O(1) bond length is 2.43 Å. The Mn(2)-O(2) bond length is 2.66 Å. The Mn(2)-O(3) bond length is 2.44 Å. The Mn(2)-O(4) bond length is 2.10 Å. The Mn(2)-O(5) bond length is 2.08 Å. The Mn(2)-O(6) bond length is 2.11 Å. Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Fe(1)-O(1) bond length is 1.99 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(3) bond length is 1.97 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one W(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one W(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one W(1), one Mn(1), one Mn(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one W(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OMgMn2W trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one W(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OMgMn2W trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one W(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OMgMn2W trigonal pyramids.

[CIF] data_MgMn2FeWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.466 _cell_length_b 5.409 _cell_length_c 6.038 _cell_angle_alpha 63.359 _cell_angle_beta 65.104 _cell_angle_gamma 60.460 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn2FeWO6 _chemical_formula_sum 'Mg1 Mn2 Fe1 W1 O6' _cell_volume 134.160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.156 0.147 0.549 1.0 Mn Mn1 1 0.763 0.768 0.688 1.0 Mn Mn2 1 0.346 0.331 0.988 1.0 Fe Fe3 1 0.547 0.550 0.355 1.0 W W4 1 0.970 0.968 0.091 1.0 O O5 1 0.196 0.927 0.319 1.0 O O6 1 0.907 0.572 0.340 1.0 O O7 1 0.557 0.194 0.330 1.0 O O8 1 0.059 0.343 0.834 1.0 O O9 1 0.347 0.759 0.831 1.0 O O10 1 0.766 0.055 0.831 1.0 [/CIF]

BaEuCrSnO6

F-43m

cubic

BaEuCrSnO6 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 Cr(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. 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 Cr(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Sn(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. Sn(1) is bonded to six equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Cr(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), two equivalent Eu(1), one Cr(1), and one Sn(1) atom.

BaEuCrSnO6 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 Cr(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.88 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 Cr(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.88 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Sn(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 Cr(1)-O(1) bond lengths are 2.00 Å. Sn(1) is bonded to six equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Cr(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 Sn(1)-O(1) bond lengths are 2.07 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Eu(1), one Cr(1), and one Sn(1) atom.

[CIF] data_BaEuCrSnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.753 _cell_length_b 5.753 _cell_length_c 5.753 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaEuCrSnO6 _chemical_formula_sum 'Ba1 Eu1 Cr1 Sn1 O6' _cell_volume 134.609 _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 Eu Eu1 1 0.250 0.250 0.250 1.0 Cr Cr2 1 0.000 0.000 0.000 1.0 Sn Sn3 1 0.500 0.500 0.500 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]

Hf3Ti2(PbO3)5

Cm

monoclinic

Hf3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(3), one O(5), two equivalent O(8), and two equivalent O(9) atoms to form HfO6 octahedra that share a cornercorner with one Hf(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Hf site, Hf(2) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(9) atoms to form HfO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the third Hf site, Hf(3) is bonded to one O(2), one O(5), two equivalent O(10), and two equivalent O(6) atoms to form HfO6 octahedra that share a cornercorner with one Hf(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share a cornercorner with one Hf(1)O6 octahedra, a cornercorner with one Hf(2)O6 octahedra, corners with two equivalent Hf(3)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share a cornercorner with one Hf(2)O6 octahedra, a cornercorner with one Hf(3)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(8) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(10) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(6) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(7) atoms. In the fifth Pb site, Pb(5) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(7), and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(2), and one Pb(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Hf(1), one Ti(1), and one Pb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(2), and one Pb(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(1), and one Pb(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), one Pb(4), and one Pb(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Hf(1), one Ti(2), and one Pb(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Pb(5) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Hf(2), one Hf(3), and one Pb(2) atom.

Hf3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(3), one O(5), two equivalent O(8), and two equivalent O(9) atoms to form HfO6 octahedra that share a cornercorner with one Hf(3)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Hf(1)-O(3) bond length is 2.15 Å. The Hf(1)-O(5) bond length is 2.02 Å. Both Hf(1)-O(8) bond lengths are 2.21 Å. Both Hf(1)-O(9) bond lengths are 2.01 Å. In the second Hf site, Hf(2) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(9) atoms to form HfO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Hf(2)-O(1) bond length is 2.02 Å. The Hf(2)-O(4) bond length is 2.23 Å. Both Hf(2)-O(10) bond lengths are 2.03 Å. Both Hf(2)-O(9) bond lengths are 2.13 Å. In the third Hf site, Hf(3) is bonded to one O(2), one O(5), two equivalent O(10), and two equivalent O(6) atoms to form HfO6 octahedra that share a cornercorner with one Hf(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. The Hf(3)-O(2) bond length is 2.06 Å. The Hf(3)-O(5) bond length is 2.14 Å. Both Hf(3)-O(10) bond lengths are 2.14 Å. Both Hf(3)-O(6) bond lengths are 2.04 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share a cornercorner with one Hf(1)O6 octahedra, a cornercorner with one Hf(2)O6 octahedra, corners with two equivalent Hf(3)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Ti(1)-O(1) bond length is 2.10 Å. The Ti(1)-O(3) bond length is 1.92 Å. Both Ti(1)-O(6) bond lengths are 2.14 Å. Both Ti(1)-O(7) bond lengths are 1.89 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share a cornercorner with one Hf(2)O6 octahedra, a cornercorner with one Hf(3)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. The Ti(2)-O(2) bond length is 2.04 Å. The Ti(2)-O(4) bond length is 1.90 Å. Both Ti(2)-O(7) bond lengths are 2.26 Å. Both Ti(2)-O(8) bond lengths are 1.87 Å. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(8) atoms. The Pb(1)-O(3) bond length is 2.53 Å. Both Pb(1)-O(8) bond lengths are 2.55 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(10) atoms. The Pb(2)-O(5) bond length is 2.52 Å. Both Pb(2)-O(10) bond lengths are 2.53 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(6) atoms. The Pb(3)-O(1) bond length is 2.49 Å. Both Pb(3)-O(6) bond lengths are 2.44 Å. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(7) atoms. The Pb(4)-O(2) bond length is 2.48 Å. Both Pb(4)-O(7) bond lengths are 2.46 Å. In the fifth Pb site, Pb(5) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(7), and two equivalent O(9) atoms. The Pb(5)-O(4) bond length is 2.47 Å. Both Pb(5)-O(7) bond lengths are 2.76 Å. Both Pb(5)-O(9) bond lengths are 2.56 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(2), and one Pb(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Hf(1), one Ti(1), and one Pb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(2), and one Pb(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(1), and one Pb(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), one Pb(4), and one Pb(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Hf(1), one Ti(2), and one Pb(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Pb(5) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Hf(2), one Hf(3), and one Pb(2) atom.

[CIF] data_Hf3Ti2(PbO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.192 _cell_length_b 9.192 _cell_length_c 7.105 _cell_angle_alpha 76.093 _cell_angle_beta 76.093 _cell_angle_gamma 36.757 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Ti2(PbO3)5 _chemical_formula_sum 'Hf3 Ti2 Pb5 O15' _cell_volume 347.548 _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 0.996 1.0 Hf Hf1 1 0.602 0.602 0.599 1.0 Hf Hf2 1 0.204 0.204 0.195 1.0 Ti Ti3 1 0.806 0.806 0.787 1.0 Ti Ti4 1 0.405 0.405 0.384 1.0 Pb Pb5 1 0.815 0.815 0.276 1.0 Pb Pb6 1 0.017 0.017 0.472 1.0 Pb Pb7 1 0.625 0.625 0.068 1.0 Pb Pb8 1 0.224 0.224 0.676 1.0 Pb Pb9 1 0.412 0.412 0.861 1.0 O O10 1 0.696 0.696 0.717 1.0 O O11 1 0.296 0.296 0.327 1.0 O O12 1 0.889 0.889 0.920 1.0 O O13 1 0.487 0.487 0.517 1.0 O O14 1 0.093 0.093 0.118 1.0 O O15 1 0.506 0.983 0.004 1.0 O O16 1 0.093 0.591 0.618 1.0 O O17 1 0.691 0.187 0.220 1.0 O O18 1 0.297 0.780 0.807 1.0 O O19 1 0.899 0.384 0.405 1.0 O O20 1 0.983 0.506 0.004 1.0 O O21 1 0.591 0.093 0.618 1.0 O O22 1 0.187 0.691 0.220 1.0 O O23 1 0.780 0.297 0.807 1.0 O O24 1 0.384 0.899 0.405 1.0 [/CIF]

LiZnVO4

R3

trigonal

LiZnVO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form ZnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form ZnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Zn(2) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Zn(1) atom. In the third O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Zn(1) atom. In the fourth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Zn(2) atom. In the fifth O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Zn(1) atom. In the sixth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Zn(1) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Zn(2) atom. In the eighth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Zn(2) atom.

LiZnVO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(5) bond length is 1.98 Å. The Li(1)-O(8) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The Li(2)-O(3) bond length is 2.00 Å. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(6) bond length is 1.97 Å. The Li(2)-O(7) bond length is 1.98 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The V(1)-O(1) bond length is 1.75 Å. The V(1)-O(3) bond length is 1.75 Å. The V(1)-O(5) bond length is 1.75 Å. The V(1)-O(7) bond length is 1.75 Å. In the second V site, V(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The V(2)-O(2) bond length is 1.76 Å. The V(2)-O(4) bond length is 1.75 Å. The V(2)-O(6) bond length is 1.75 Å. The V(2)-O(8) bond length is 1.75 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form ZnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.98 Å. The Zn(1)-O(2) bond length is 1.98 Å. The Zn(1)-O(6) bond length is 1.98 Å. The Zn(1)-O(7) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form ZnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent V(2)O4 tetrahedra. The Zn(2)-O(3) bond length is 1.97 Å. The Zn(2)-O(4) bond length is 1.99 Å. The Zn(2)-O(5) bond length is 1.97 Å. The Zn(2)-O(8) bond length is 1.96 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Zn(2) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Zn(1) atom. In the third O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Zn(1) atom. In the fourth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Zn(2) atom. In the fifth O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Zn(1) atom. In the sixth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one Zn(1) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one Zn(2) atom. In the eighth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one Zn(2) atom.

[CIF] data_LiVZnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.908 _cell_length_b 8.908 _cell_length_c 8.908 _cell_angle_alpha 107.826 _cell_angle_beta 107.826 _cell_angle_gamma 107.826 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVZnO4 _chemical_formula_sum 'Li6 V6 Zn6 O24' _cell_volume 574.937 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.204 0.439 0.611 1.0 Li Li1 1 0.439 0.611 0.204 1.0 Li Li2 1 0.611 0.204 0.439 1.0 Li Li3 1 0.896 0.724 0.126 1.0 Li Li4 1 0.724 0.126 0.896 1.0 Li Li5 1 0.126 0.896 0.724 1.0 V V6 1 0.538 0.767 0.945 1.0 V V7 1 0.767 0.945 0.538 1.0 V V8 1 0.945 0.538 0.767 1.0 V V9 1 0.462 0.233 0.054 1.0 V V10 1 0.233 0.054 0.462 1.0 V V11 1 0.054 0.462 0.233 1.0 Zn Zn12 1 0.796 0.562 0.389 1.0 Zn Zn13 1 0.562 0.389 0.796 1.0 Zn Zn14 1 0.389 0.796 0.562 1.0 Zn Zn15 1 0.105 0.275 0.873 1.0 Zn Zn16 1 0.275 0.873 0.105 1.0 Zn Zn17 1 0.873 0.105 0.275 1.0 O O18 1 0.390 0.687 0.725 1.0 O O19 1 0.687 0.725 0.390 1.0 O O20 1 0.725 0.390 0.687 1.0 O O21 1 0.612 0.316 0.275 1.0 O O22 1 0.316 0.275 0.612 1.0 O O23 1 0.275 0.612 0.316 1.0 O O24 1 0.695 0.984 0.028 1.0 O O25 1 0.984 0.028 0.695 1.0 O O26 1 0.028 0.695 0.984 1.0 O O27 1 0.306 0.017 0.974 1.0 O O28 1 0.017 0.974 0.306 1.0 O O29 1 0.974 0.306 0.017 1.0 O O30 1 0.425 0.754 0.074 1.0 O O31 1 0.754 0.074 0.425 1.0 O O32 1 0.074 0.425 0.754 1.0 O O33 1 0.575 0.246 0.926 1.0 O O34 1 0.246 0.926 0.575 1.0 O O35 1 0.926 0.575 0.246 1.0 O O36 1 0.647 0.635 0.962 1.0 O O37 1 0.635 0.962 0.647 1.0 O O38 1 0.962 0.647 0.635 1.0 O O39 1 0.351 0.363 0.036 1.0 O O40 1 0.363 0.036 0.351 1.0 O O41 1 0.036 0.351 0.363 1.0 [/CIF]

Sr(HgIn)2

I4/mmm

tetragonal

Sr(HgIn)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent Hg(1) atoms. Hg(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), one Hg(1), and four equivalent In(1) atoms. In(1) is bonded to four equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing InHg4 tetrahedra.

Sr(HgIn)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent Hg(1) atoms. All Sr(1)-Hg(1) bond lengths are 3.57 Å. Hg(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), one Hg(1), and four equivalent In(1) atoms. The Hg(1)-Hg(1) bond length is 2.85 Å. All Hg(1)-In(1) bond lengths are 3.00 Å. In(1) is bonded to four equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing InHg4 tetrahedra.

[CIF] data_Sr(InHg)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.637 _cell_length_b 4.637 _cell_length_c 7.428 _cell_angle_alpha 108.186 _cell_angle_beta 108.186 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(InHg)2 _chemical_formula_sum 'Sr1 In2 Hg2' _cell_volume 143.319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.000 1.0 In In1 1 0.250 0.750 0.500 1.0 In In2 1 0.750 0.250 0.500 1.0 Hg Hg3 1 0.607 0.607 0.214 1.0 Hg Hg4 1 0.393 0.393 0.786 1.0 [/CIF]

KBiF6

P-4c2

tetragonal

KBiF6 crystallizes in the tetragonal P-4c2 space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Bi(1) is bonded in an octahedral geometry to two equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a bent 150 degrees geometry to one K(1) and one Bi(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Bi(1) atom.

KBiF6 crystallizes in the tetragonal P-4c2 space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. All K(1)-F(1) bond lengths are 2.99 Å. All K(1)-F(2) bond lengths are 2.56 Å. Bi(1) is bonded in an octahedral geometry to two equivalent F(1) and four equivalent F(2) atoms. Both Bi(1)-F(1) bond lengths are 2.03 Å. All Bi(1)-F(2) bond lengths are 2.02 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a bent 150 degrees geometry to one K(1) and one Bi(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Bi(1) atom.

[CIF] data_KBiF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.385 _cell_length_b 5.385 _cell_length_c 9.614 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBiF6 _chemical_formula_sum 'K2 Bi2 F12' _cell_volume 278.783 _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 0.500 0.500 0.500 1.0 K K1 1 0.500 0.500 0.000 1.0 Bi Bi2 1 0.000 0.000 0.250 1.0 Bi Bi3 1 0.000 0.000 0.750 1.0 F F4 1 0.733 0.267 0.250 1.0 F F5 1 0.267 0.733 0.250 1.0 F F6 1 0.733 0.733 0.750 1.0 F F7 1 0.267 0.267 0.750 1.0 F F8 1 0.191 0.189 0.396 1.0 F F9 1 0.809 0.811 0.396 1.0 F F10 1 0.191 0.811 0.896 1.0 F F11 1 0.809 0.189 0.896 1.0 F F12 1 0.189 0.809 0.604 1.0 F F13 1 0.811 0.191 0.604 1.0 F F14 1 0.811 0.809 0.104 1.0 F F15 1 0.189 0.191 0.104 1.0 [/CIF]

LiFeF4

Pbcn

orthorhombic

LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom.

LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. Both Li(1)-F(1) bond lengths are 2.08 Å. There are two shorter (1.98 Å) and two longer (2.24 Å) Li(1)-F(2) bond lengths. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. Both Fe(1)-F(2) bond lengths are 1.89 Å. All Fe(1)-F(1) bond lengths are 2.02 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom.

[CIF] data_LiFeF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.727 _cell_length_b 5.676 _cell_length_c 10.219 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeF4 _chemical_formula_sum 'Li4 Fe4 F16' _cell_volume 274.190 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.824 0.250 1.0 Li Li1 1 0.000 0.176 0.750 1.0 Li Li2 1 0.500 0.324 0.250 1.0 Li Li3 1 0.500 0.676 0.750 1.0 Fe Fe4 1 0.000 0.500 0.000 1.0 Fe Fe5 1 0.000 0.500 0.500 1.0 Fe Fe6 1 0.500 0.000 0.000 1.0 Fe Fe7 1 0.500 0.000 0.500 1.0 F F8 1 0.226 0.234 0.578 1.0 F F9 1 0.226 0.766 0.078 1.0 F F10 1 0.213 0.485 0.843 1.0 F F11 1 0.213 0.515 0.343 1.0 F F12 1 0.287 0.015 0.343 1.0 F F13 1 0.287 0.985 0.843 1.0 F F14 1 0.274 0.266 0.078 1.0 F F15 1 0.274 0.734 0.578 1.0 F F16 1 0.726 0.266 0.422 1.0 F F17 1 0.726 0.734 0.922 1.0 F F18 1 0.713 0.985 0.657 1.0 F F19 1 0.713 0.015 0.157 1.0 F F20 1 0.787 0.515 0.157 1.0 F F21 1 0.787 0.485 0.657 1.0 F F22 1 0.774 0.766 0.422 1.0 F F23 1 0.774 0.234 0.922 1.0 [/CIF]

Mg5Ag

R32

trigonal

Mg5Ag crystallizes in the trigonal R32 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted bent 150 degrees geometry to four equivalent Mg(2) and two equivalent Ag(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ag(1) atoms to form distorted MgMg9Ag3 cuboctahedra that share corners with six equivalent Ag(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg9Ag3 cuboctahedra, edges with six equivalent Mg(2)Mg9Ag3 cuboctahedra, faces with four equivalent Mg(2)Mg9Ag3 cuboctahedra, and faces with four equivalent Ag(1)Mg12 cuboctahedra. Ag(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form AgMg12 cuboctahedra that share corners with six equivalent Ag(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg9Ag3 cuboctahedra, edges with six equivalent Ag(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ag3 cuboctahedra.

Mg5Ag crystallizes in the trigonal R32 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted bent 150 degrees geometry to four equivalent Mg(2) and two equivalent Ag(1) atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) Mg(1)-Mg(2) bond lengths. Both Mg(1)-Ag(1) bond lengths are 3.04 Å. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ag(1) atoms to form distorted MgMg9Ag3 cuboctahedra that share corners with six equivalent Ag(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg9Ag3 cuboctahedra, edges with six equivalent Mg(2)Mg9Ag3 cuboctahedra, faces with four equivalent Mg(2)Mg9Ag3 cuboctahedra, and faces with four equivalent Ag(1)Mg12 cuboctahedra. All Mg(2)-Mg(2) bond lengths are 3.10 Å. All Mg(2)-Ag(1) bond lengths are 3.10 Å. Ag(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form AgMg12 cuboctahedra that share corners with six equivalent Ag(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg9Ag3 cuboctahedra, edges with six equivalent Ag(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ag3 cuboctahedra.

[CIF] data_Mg5Ag _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 54.733 _cell_angle_beta 54.733 _cell_angle_gamma 54.733 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Ag _chemical_formula_sum 'Mg5 Ag1' _cell_volume 123.622 _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 0.659 0.341 0.000 1.0 Mg Mg1 1 0.000 0.659 0.341 1.0 Mg Mg2 1 0.341 0.000 0.659 1.0 Mg Mg3 1 0.166 0.166 0.166 1.0 Mg Mg4 1 0.834 0.834 0.834 1.0 Ag Ag5 1 0.500 0.500 0.500 1.0 [/CIF]

Ba3Ir2H12

C2/m

monoclinic

Ba3Ir2H12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form BaH6 octahedra that share edges with two equivalent Ir(1)Ba2H5 pentagonal bipyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent Ir(1), one H(2), and two equivalent H(1) atoms. Ir(1) is bonded to two equivalent Ba(2), one H(4), two equivalent H(1), and two equivalent H(3) atoms to form IrBa2H5 pentagonal bipyramids that share corners with two equivalent Ir(1)Ba2H5 pentagonal bipyramids and an edgeedge with one Ba(1)H6 octahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ir(1) atom. In the second H site, H(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one Ba(2) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ir(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ir(1) atom.

Ba3Ir2H12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form BaH6 octahedra that share edges with two equivalent Ir(1)Ba2H5 pentagonal bipyramids. Both Ba(1)-H(2) bond lengths are 2.57 Å. All Ba(1)-H(1) bond lengths are 2.85 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent Ir(1), one H(2), and two equivalent H(1) atoms. There is one shorter (2.65 Å) and one longer (2.66 Å) Ba(2)-Ir(1) bond length. The Ba(2)-H(2) bond length is 2.53 Å. Both Ba(2)-H(1) bond lengths are 3.01 Å. Ir(1) is bonded to two equivalent Ba(2), one H(4), two equivalent H(1), and two equivalent H(3) atoms to form IrBa2H5 pentagonal bipyramids that share corners with two equivalent Ir(1)Ba2H5 pentagonal bipyramids and an edgeedge with one Ba(1)H6 octahedra. The Ir(1)-H(4) bond length is 1.63 Å. Both Ir(1)-H(1) bond lengths are 1.67 Å. Both Ir(1)-H(3) bond lengths are 1.65 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ir(1) atom. In the second H site, H(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one Ba(2) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ir(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ir(1) atom.

[CIF] data_Ba3(H6Ir)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.771 _cell_length_b 8.067 _cell_length_c 5.304 _cell_angle_alpha 90.000 _cell_angle_beta 83.592 _cell_angle_gamma 121.270 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(H6Ir)2 _chemical_formula_sum 'Ba3 H12 Ir2' _cell_volume 281.789 _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 Ba Ba1 1 0.574 0.287 0.289 1.0 Ba Ba2 1 0.426 0.713 0.711 1.0 H H3 1 0.613 0.674 0.195 1.0 H H4 1 0.613 0.939 0.195 1.0 H H5 1 0.192 0.096 0.390 1.0 H H6 1 0.387 0.326 0.805 1.0 H H7 1 0.387 0.061 0.805 1.0 H H8 1 0.808 0.904 0.610 1.0 H H9 1 0.681 0.153 0.771 1.0 H H10 1 0.681 0.528 0.771 1.0 H H11 1 0.829 0.414 0.767 1.0 H H12 1 0.319 0.847 0.229 1.0 H H13 1 0.319 0.472 0.229 1.0 H H14 1 0.171 0.586 0.233 1.0 Ir Ir15 1 0.581 0.291 0.787 1.0 Ir Ir16 1 0.419 0.709 0.213 1.0 [/CIF]

Ce(Ni2Sn)2

I4/mcm

tetragonal

Ce(Ni2Sn)2 crystallizes in the tetragonal I4/mcm space group. Ce(1) is bonded in a 8-coordinate geometry to eight equivalent Ni(1) and eight equivalent Sn(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Ce(1), four equivalent Ni(1), and four equivalent Sn(1) atoms. Sn(1) is bonded in a 12-coordinate geometry to four equivalent Ce(1) and eight equivalent Ni(1) atoms.

Ce(Ni2Sn)2 crystallizes in the tetragonal I4/mcm space group. Ce(1) is bonded in a 8-coordinate geometry to eight equivalent Ni(1) and eight equivalent Sn(1) atoms. All Ce(1)-Ni(1) bond lengths are 3.02 Å. All Ce(1)-Sn(1) bond lengths are 3.50 Å. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Ce(1), four equivalent Ni(1), and four equivalent Sn(1) atoms. There are a spread of Ni(1)-Ni(1) bond distances ranging from 2.53-2.73 Å. There are a spread of Ni(1)-Sn(1) bond distances ranging from 2.54-2.68 Å. Sn(1) is bonded in a 12-coordinate geometry to four equivalent Ce(1) and eight equivalent Ni(1) atoms.

[CIF] data_Ce(Ni2Sn)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.712 _cell_length_b 6.712 _cell_length_c 6.712 _cell_angle_alpha 110.775 _cell_angle_beta 110.775 _cell_angle_gamma 106.895 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce(Ni2Sn)2 _chemical_formula_sum 'Ce2 Ni8 Sn4' _cell_volume 232.440 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.750 0.750 0.000 1.0 Ce Ce1 1 0.250 0.250 0.000 1.0 Ni Ni2 1 0.474 0.974 0.780 1.0 Ni Ni3 1 0.026 0.806 0.500 1.0 Ni Ni4 1 0.306 0.526 0.500 1.0 Ni Ni5 1 0.194 0.694 0.220 1.0 Ni Ni6 1 0.526 0.026 0.220 1.0 Ni Ni7 1 0.806 0.306 0.780 1.0 Ni Ni8 1 0.694 0.474 0.500 1.0 Ni Ni9 1 0.974 0.194 0.500 1.0 Sn Sn10 1 0.841 0.341 0.183 1.0 Sn Sn11 1 0.659 0.841 0.500 1.0 Sn Sn12 1 0.341 0.159 0.500 1.0 Sn Sn13 1 0.159 0.659 0.817 1.0 [/CIF]

Ho2TiO5

Pnma

orthorhombic

Ho2TiO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent Ho(2)O7 hexagonal pyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids, edges with three equivalent Ho(2)O7 hexagonal pyramids, edges with two equivalent Ho(1)O7 pentagonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. In the second Ho site, Ho(2) is bonded to one O(4), one O(5), two equivalent O(3), and three equivalent O(1) atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent Ho(1)O7 pentagonal bipyramids, a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with four equivalent Ho(2)O7 hexagonal pyramids, edges with three equivalent Ho(1)O7 pentagonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one Ho(2)O7 hexagonal pyramid, corners with three equivalent Ho(1)O7 pentagonal bipyramids, corners with two equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Ho(2)O7 hexagonal pyramids, and edges with two equivalent Ho(1)O7 pentagonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1) and three equivalent Ho(2) atoms to form OHo4 tetrahedra that share corners with two equivalent O(4)Ho2Ti2 tetrahedra, corners with two equivalent O(1)Ho4 tetrahedra, corners with five equivalent O(3)Ho3Ti tetrahedra, corners with five equivalent O(5)Ho3Ti tetrahedra, an edgeedge with one O(4)Ho2Ti2 tetrahedra, an edgeedge with one O(3)Ho3Ti tetrahedra, and edges with two equivalent O(1)Ho4 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Ti(1) atom. In the third O site, O(3) is bonded to one Ho(1), two equivalent Ho(2), and one Ti(1) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(4)Ho2Ti2 tetrahedra, a cornercorner with one O(5)Ho3Ti tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with five equivalent O(1)Ho4 tetrahedra, an edgeedge with one O(1)Ho4 tetrahedra, edges with two equivalent O(4)Ho2Ti2 tetrahedra, and edges with two equivalent O(5)Ho3Ti tetrahedra. In the fourth O site, O(4) is bonded to one Ho(1), one Ho(2), and two equivalent Ti(1) atoms to form distorted OHo2Ti2 tetrahedra that share a cornercorner with one O(3)Ho3Ti tetrahedra, a cornercorner with one O(5)Ho3Ti tetrahedra, corners with two equivalent O(4)Ho2Ti2 tetrahedra, corners with two equivalent O(1)Ho4 tetrahedra, an edgeedge with one O(1)Ho4 tetrahedra, edges with two equivalent O(3)Ho3Ti tetrahedra, and edges with two equivalent O(5)Ho3Ti tetrahedra. In the fifth O site, O(5) is bonded to one Ho(2), two equivalent Ho(1), and one Ti(1) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(4)Ho2Ti2 tetrahedra, a cornercorner with one O(3)Ho3Ti tetrahedra, corners with two equivalent O(5)Ho3Ti tetrahedra, corners with five equivalent O(1)Ho4 tetrahedra, edges with two equivalent O(4)Ho2Ti2 tetrahedra, and edges with two equivalent O(3)Ho3Ti tetrahedra.

Ho2TiO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent Ho(2)O7 hexagonal pyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids, edges with three equivalent Ho(2)O7 hexagonal pyramids, edges with two equivalent Ho(1)O7 pentagonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The Ho(1)-O(1) bond length is 2.29 Å. The Ho(1)-O(3) bond length is 2.30 Å. The Ho(1)-O(4) bond length is 2.34 Å. Both Ho(1)-O(2) bond lengths are 2.35 Å. Both Ho(1)-O(5) bond lengths are 2.26 Å. In the second Ho site, Ho(2) is bonded to one O(4), one O(5), two equivalent O(3), and three equivalent O(1) atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent Ho(1)O7 pentagonal bipyramids, a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with four equivalent Ho(2)O7 hexagonal pyramids, edges with three equivalent Ho(1)O7 pentagonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The Ho(2)-O(4) bond length is 2.33 Å. The Ho(2)-O(5) bond length is 2.29 Å. Both Ho(2)-O(3) bond lengths are 2.33 Å. There is one shorter (2.32 Å) and two longer (2.34 Å) Ho(2)-O(1) bond lengths. Ti(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one Ho(2)O7 hexagonal pyramid, corners with three equivalent Ho(1)O7 pentagonal bipyramids, corners with two equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Ho(2)O7 hexagonal pyramids, and edges with two equivalent Ho(1)O7 pentagonal bipyramids. The Ti(1)-O(2) bond length is 1.78 Å. The Ti(1)-O(3) bond length is 1.90 Å. The Ti(1)-O(5) bond length is 1.90 Å. Both Ti(1)-O(4) bond lengths are 1.95 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1) and three equivalent Ho(2) atoms to form OHo4 tetrahedra that share corners with two equivalent O(4)Ho2Ti2 tetrahedra, corners with two equivalent O(1)Ho4 tetrahedra, corners with five equivalent O(3)Ho3Ti tetrahedra, corners with five equivalent O(5)Ho3Ti tetrahedra, an edgeedge with one O(4)Ho2Ti2 tetrahedra, an edgeedge with one O(3)Ho3Ti tetrahedra, and edges with two equivalent O(1)Ho4 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Ti(1) atom. In the third O site, O(3) is bonded to one Ho(1), two equivalent Ho(2), and one Ti(1) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(4)Ho2Ti2 tetrahedra, a cornercorner with one O(5)Ho3Ti tetrahedra, corners with two equivalent O(3)Ho3Ti tetrahedra, corners with five equivalent O(1)Ho4 tetrahedra, an edgeedge with one O(1)Ho4 tetrahedra, edges with two equivalent O(4)Ho2Ti2 tetrahedra, and edges with two equivalent O(5)Ho3Ti tetrahedra. In the fourth O site, O(4) is bonded to one Ho(1), one Ho(2), and two equivalent Ti(1) atoms to form distorted OHo2Ti2 tetrahedra that share a cornercorner with one O(3)Ho3Ti tetrahedra, a cornercorner with one O(5)Ho3Ti tetrahedra, corners with two equivalent O(4)Ho2Ti2 tetrahedra, corners with two equivalent O(1)Ho4 tetrahedra, an edgeedge with one O(1)Ho4 tetrahedra, edges with two equivalent O(3)Ho3Ti tetrahedra, and edges with two equivalent O(5)Ho3Ti tetrahedra. In the fifth O site, O(5) is bonded to one Ho(2), two equivalent Ho(1), and one Ti(1) atom to form OHo3Ti tetrahedra that share a cornercorner with one O(4)Ho2Ti2 tetrahedra, a cornercorner with one O(3)Ho3Ti tetrahedra, corners with two equivalent O(5)Ho3Ti tetrahedra, corners with five equivalent O(1)Ho4 tetrahedra, edges with two equivalent O(4)Ho2Ti2 tetrahedra, and edges with two equivalent O(3)Ho3Ti tetrahedra.

[CIF] data_Ho2TiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.663 _cell_length_b 10.287 _cell_length_c 11.202 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2TiO5 _chemical_formula_sum 'Ho8 Ti4 O20' _cell_volume 422.160 _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 Ho Ho0 1 0.250 0.118 0.276 1.0 Ho Ho1 1 0.250 0.136 0.944 1.0 Ho Ho2 1 0.750 0.364 0.444 1.0 Ho Ho3 1 0.750 0.382 0.776 1.0 Ho Ho4 1 0.250 0.618 0.224 1.0 Ho Ho5 1 0.250 0.636 0.556 1.0 Ho Ho6 1 0.750 0.864 0.056 1.0 Ho Ho7 1 0.750 0.882 0.724 1.0 Ti Ti8 1 0.250 0.172 0.618 1.0 Ti Ti9 1 0.750 0.328 0.118 1.0 Ti Ti10 1 0.250 0.672 0.882 1.0 Ti Ti11 1 0.750 0.828 0.382 1.0 O O12 1 0.750 0.005 0.895 1.0 O O13 1 0.250 0.003 0.653 1.0 O O14 1 0.250 0.225 0.456 1.0 O O15 1 0.750 0.236 0.616 1.0 O O16 1 0.750 0.246 0.270 1.0 O O17 1 0.250 0.254 0.770 1.0 O O18 1 0.250 0.264 0.116 1.0 O O19 1 0.750 0.275 0.956 1.0 O O20 1 0.750 0.497 0.153 1.0 O O21 1 0.250 0.495 0.395 1.0 O O22 1 0.750 0.505 0.605 1.0 O O23 1 0.250 0.503 0.847 1.0 O O24 1 0.250 0.725 0.044 1.0 O O25 1 0.750 0.736 0.884 1.0 O O26 1 0.750 0.746 0.230 1.0 O O27 1 0.250 0.754 0.730 1.0 O O28 1 0.250 0.764 0.384 1.0 O O29 1 0.750 0.775 0.544 1.0 O O30 1 0.750 0.997 0.347 1.0 O O31 1 0.250 0.995 0.105 1.0 [/CIF]

AuMnSb

F-43m

cubic

AuMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mn(1) is bonded to four equivalent Au(1) and six equivalent Sb(1) atoms to form a mixture of distorted corner and face-sharing MnSb6Au4 tetrahedra. Au(1) is bonded in a body-centered cubic geometry to four equivalent Mn(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a 10-coordinate geometry to six equivalent Mn(1) and four equivalent Au(1) atoms.

AuMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mn(1) is bonded to four equivalent Au(1) and six equivalent Sb(1) atoms to form a mixture of distorted corner and face-sharing MnSb6Au4 tetrahedra. All Mn(1)-Au(1) bond lengths are 2.80 Å. All Mn(1)-Sb(1) bond lengths are 3.23 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Mn(1) and four equivalent Sb(1) atoms. All Au(1)-Sb(1) bond lengths are 2.80 Å. Sb(1) is bonded in a 10-coordinate geometry to six equivalent Mn(1) and four equivalent Au(1) atoms.

[CIF] data_MnSbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.568 _cell_length_b 4.568 _cell_length_c 4.568 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbAu _chemical_formula_sum 'Mn1 Sb1 Au1' _cell_volume 67.404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.000 1.0 Sb Sb1 1 0.500 0.500 0.500 1.0 Au Au2 1 0.750 0.750 0.750 1.0 [/CIF]

SrLa3Cr2Mn2O12

P1

triclinic

SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(5), one O(6), two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(7), two equivalent O(3), and two equivalent O(6) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(2), one O(8), one O(9), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. In the second Cr site, Cr(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-23°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(2), one La(3), two equivalent La(1), one Cr(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Cr(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(3), one Cr(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one La(1), two equivalent La(3), one Cr(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Sr(1), one La(1), two equivalent La(2), one Cr(2), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Cr(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(3), two equivalent La(1), one Cr(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one La(3), one Mn(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one La(2), one Mn(1), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sr(1), one La(1), one La(2), one Cr(2), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one La(1), one La(3), one Cr(1), and one Mn(2) atom.

SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(5), one O(6), two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms. The Sr(1)-O(11) bond length is 2.78 Å. The Sr(1)-O(12) bond length is 2.81 Å. The Sr(1)-O(5) bond length is 2.51 Å. The Sr(1)-O(6) bond length is 2.52 Å. There is one shorter (2.74 Å) and one longer (2.84 Å) Sr(1)-O(10) bond length. There is one shorter (2.51 Å) and one longer (3.05 Å) Sr(1)-O(2) bond length. There is one shorter (2.78 Å) and one longer (2.81 Å) Sr(1)-O(9) bond length. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms. The La(1)-O(11) bond length is 2.77 Å. The La(1)-O(12) bond length is 2.69 Å. The La(1)-O(3) bond length is 2.44 Å. The La(1)-O(4) bond length is 2.43 Å. The La(1)-O(5) bond length is 3.07 Å. The La(1)-O(6) bond length is 3.11 Å. There is one shorter (2.40 Å) and one longer (3.15 Å) La(1)-O(1) bond length. There is one shorter (2.77 Å) and one longer (2.86 Å) La(1)-O(7) bond length. There is one shorter (2.77 Å) and one longer (2.81 Å) La(1)-O(8) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(7), two equivalent O(3), and two equivalent O(6) atoms. The La(2)-O(1) bond length is 2.81 Å. The La(2)-O(10) bond length is 2.41 Å. The La(2)-O(11) bond length is 2.42 Å. The La(2)-O(2) bond length is 2.69 Å. The La(2)-O(7) bond length is 2.41 Å. There is one shorter (2.79 Å) and one longer (2.83 Å) La(2)-O(3) bond length. There is one shorter (2.77 Å) and one longer (2.78 Å) La(2)-O(6) bond length. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(2), one O(8), one O(9), two equivalent O(4), and two equivalent O(5) atoms. The La(3)-O(1) bond length is 2.78 Å. The La(3)-O(12) bond length is 2.37 Å. The La(3)-O(2) bond length is 2.75 Å. The La(3)-O(8) bond length is 2.45 Å. The La(3)-O(9) bond length is 2.48 Å. There is one shorter (2.72 Å) and one longer (2.86 Å) La(3)-O(4) bond length. There is one shorter (2.74 Å) and one longer (2.84 Å) La(3)-O(5) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. The Cr(1)-O(1) bond length is 2.03 Å. The Cr(1)-O(12) bond length is 1.97 Å. The Cr(1)-O(4) bond length is 2.01 Å. The Cr(1)-O(5) bond length is 2.01 Å. The Cr(1)-O(7) bond length is 1.99 Å. The Cr(1)-O(8) bond length is 2.00 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. The Cr(2)-O(1) bond length is 2.01 Å. The Cr(2)-O(11) bond length is 2.04 Å. The Cr(2)-O(3) bond length is 2.04 Å. The Cr(2)-O(6) bond length is 2.01 Å. The Cr(2)-O(7) bond length is 1.98 Å. The Cr(2)-O(8) bond length is 1.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. The Mn(1)-O(10) bond length is 1.95 Å. The Mn(1)-O(11) bond length is 1.99 Å. The Mn(1)-O(2) bond length is 1.88 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(6) bond length is 1.91 Å. The Mn(1)-O(9) bond length is 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-23°. The Mn(2)-O(10) bond length is 2.01 Å. The Mn(2)-O(12) bond length is 2.13 Å. The Mn(2)-O(2) bond length is 2.20 Å. The Mn(2)-O(4) bond length is 1.97 Å. The Mn(2)-O(5) bond length is 1.91 Å. The Mn(2)-O(9) bond length is 1.98 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(2), one La(3), two equivalent La(1), one Cr(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Cr(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(3), one Cr(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one La(1), two equivalent La(3), one Cr(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Sr(1), one La(1), two equivalent La(2), one Cr(2), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Cr(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(3), two equivalent La(1), one Cr(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one La(3), one Mn(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one La(2), one Mn(1), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sr(1), one La(1), one La(2), one Cr(2), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one La(1), one La(3), one Cr(1), and one Mn(2) atom.

[CIF] data_SrLa3Mn2Cr2O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.527 _cell_length_b 5.556 _cell_length_c 9.608 _cell_angle_alpha 74.983 _cell_angle_beta 91.707 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLa3Mn2Cr2O12 _chemical_formula_sum 'Sr1 La3 Mn2 Cr2 O12' _cell_volume 242.269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.872 0.253 0.626 1.0 La La1 1 0.374 0.249 0.122 1.0 La La2 1 0.129 0.748 0.379 1.0 La La3 1 0.624 0.748 0.872 1.0 Mn Mn4 1 0.504 0.001 0.499 1.0 Mn Mn5 1 0.251 0.496 0.750 1.0 Cr Cr6 1 0.996 0.998 0.002 1.0 Cr Cr7 1 0.747 0.503 0.251 1.0 O O8 1 0.805 0.813 0.126 1.0 O O9 1 0.331 0.823 0.612 1.0 O O10 1 0.169 0.248 0.344 1.0 O O11 1 0.147 0.681 0.906 1.0 O O12 1 0.640 0.260 0.847 1.0 O O13 1 0.652 0.706 0.404 1.0 O O14 1 0.337 0.741 0.163 1.0 O O15 1 0.841 0.318 0.093 1.0 O O16 1 0.846 0.757 0.653 1.0 O O17 1 0.351 0.310 0.589 1.0 O O18 1 0.688 0.184 0.375 1.0 O O19 1 0.197 0.163 0.886 1.0 [/CIF]

MgMn3FeO8

Cm

monoclinic

MgMn3FeO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Mn sites. In the first Mn site, Mn(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 MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Fe(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OMgMn2Fe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2) and two equivalent Mn(1) atoms.

MgMn3FeO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Mg(1)-O(1) bond length is 1.97 Å. The Mg(1)-O(3) bond length is 2.04 Å. Both Mg(1)-O(2) bond lengths are 1.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(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 MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Mn(1)-O(1) bond length is 1.97 Å. The Mn(1)-O(2) bond length is 2.00 Å. The Mn(1)-O(3) bond length is 2.00 Å. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-O(5) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The Mn(2)-O(1) bond length is 2.21 Å. The Mn(2)-O(6) bond length is 2.24 Å. Both Mn(2)-O(2) bond lengths are 1.99 Å. Both Mn(2)-O(4) bond lengths are 1.95 Å. Fe(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The Fe(1)-O(3) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 1.98 Å. Both Fe(1)-O(2) bond lengths are 1.99 Å. Both Fe(1)-O(4) bond lengths are 1.94 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OMgMn2Fe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2) and two equivalent Mn(1) atoms.

[CIF] data_MgMn3FeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.868 _cell_length_b 5.835 _cell_length_c 5.868 _cell_angle_alpha 62.228 _cell_angle_beta 59.907 _cell_angle_gamma 62.228 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn3FeO8 _chemical_formula_sum 'Mg1 Mn3 Fe1 O8' _cell_volume 146.546 _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 0.114 0.134 0.114 1.0 Mn Mn1 1 0.502 0.508 0.991 1.0 Mn Mn2 1 0.499 0.001 0.499 1.0 Mn Mn3 1 0.991 0.508 0.502 1.0 Fe Fe4 1 0.500 0.509 0.500 1.0 O O5 1 0.243 0.291 0.243 1.0 O O6 1 0.703 0.274 0.254 1.0 O O7 1 0.262 0.721 0.262 1.0 O O8 1 0.254 0.274 0.703 1.0 O O9 1 0.745 0.732 0.302 1.0 O O10 1 0.731 0.304 0.731 1.0 O O11 1 0.302 0.732 0.746 1.0 O O12 1 0.758 0.709 0.758 1.0 [/CIF]

EuGaSn

P6_3/mmc

hexagonal

EuGaSn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to six equivalent Sn(1) atoms to form EuSn6 octahedra that share corners with six equivalent Ga(1)Eu3Sn3 octahedra, edges with six equivalent Eu(1)Sn6 octahedra, and edges with six equivalent Ga(1)Eu3Sn3 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to six equivalent Ga(1) and six equivalent Sn(1) atoms. Ga(1) is bonded to three equivalent Eu(2) and three equivalent Sn(1) atoms to form distorted GaEu3Sn3 octahedra that share corners with three equivalent Eu(1)Sn6 octahedra, corners with six equivalent Ga(1)Eu3Sn3 octahedra, edges with three equivalent Eu(1)Sn6 octahedra, edges with six equivalent Ga(1)Eu3Sn3 octahedra, and a faceface with one Ga(1)Eu3Sn3 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Eu(1), three equivalent Eu(2), and three equivalent Ga(1) atoms.

EuGaSn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to six equivalent Sn(1) atoms to form EuSn6 octahedra that share corners with six equivalent Ga(1)Eu3Sn3 octahedra, edges with six equivalent Eu(1)Sn6 octahedra, and edges with six equivalent Ga(1)Eu3Sn3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Eu(1)-Sn(1) bond lengths are 3.35 Å. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to six equivalent Ga(1) and six equivalent Sn(1) atoms. All Eu(2)-Ga(1) bond lengths are 3.06 Å. All Eu(2)-Sn(1) bond lengths are 3.57 Å. Ga(1) is bonded to three equivalent Eu(2) and three equivalent Sn(1) atoms to form distorted GaEu3Sn3 octahedra that share corners with three equivalent Eu(1)Sn6 octahedra, corners with six equivalent Ga(1)Eu3Sn3 octahedra, edges with three equivalent Eu(1)Sn6 octahedra, edges with six equivalent Ga(1)Eu3Sn3 octahedra, and a faceface with one Ga(1)Eu3Sn3 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. All Ga(1)-Sn(1) bond lengths are 2.75 Å. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Eu(1), three equivalent Eu(2), and three equivalent Ga(1) atoms.

[CIF] data_EuGaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.526 _cell_length_b 4.526 _cell_length_c 18.127 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuGaSn _chemical_formula_sum 'Eu4 Ga4 Sn4' _cell_volume 321.597 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.000 0.000 0.500 1.0 Eu Eu1 1 0.000 0.000 0.000 1.0 Eu Eu2 1 0.000 0.000 0.250 1.0 Eu Eu3 1 0.000 0.000 0.750 1.0 Ga Ga4 1 0.667 0.333 0.337 1.0 Ga Ga5 1 0.333 0.667 0.663 1.0 Ga Ga6 1 0.333 0.667 0.837 1.0 Ga Ga7 1 0.667 0.333 0.163 1.0 Sn Sn8 1 0.333 0.667 0.384 1.0 Sn Sn9 1 0.667 0.333 0.616 1.0 Sn Sn10 1 0.667 0.333 0.884 1.0 Sn Sn11 1 0.333 0.667 0.116 1.0 [/CIF]

Ba2FeGe2O7

P-42_1m

tetragonal

Ba2FeGe2O7 crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to four equivalent O(3) atoms to form FeO4 tetrahedra that share corners with four equivalent Ge(1)O4 tetrahedra. Ge(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form GeO4 tetrahedra that share a cornercorner with one Ge(1)O4 tetrahedra and corners with two equivalent Fe(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ge(1) atoms. In the second O site, O(2) is bonded to three equivalent Ba(1) and one Ge(1) atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Ge(1) atom.

Ba2FeGe2O7 crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. The Ba(1)-O(1) bond length is 2.79 Å. There is one shorter (2.70 Å) and two longer (2.82 Å) Ba(1)-O(2) bond lengths. There are two shorter (2.79 Å) and two longer (3.05 Å) Ba(1)-O(3) bond lengths. Fe(1) is bonded to four equivalent O(3) atoms to form FeO4 tetrahedra that share corners with four equivalent Ge(1)O4 tetrahedra. All Fe(1)-O(3) bond lengths are 1.98 Å. Ge(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form GeO4 tetrahedra that share a cornercorner with one Ge(1)O4 tetrahedra and corners with two equivalent Fe(1)O4 tetrahedra. The Ge(1)-O(1) bond length is 1.80 Å. The Ge(1)-O(2) bond length is 1.73 Å. Both Ge(1)-O(3) bond lengths are 1.76 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ge(1) atoms. In the second O site, O(2) is bonded to three equivalent Ba(1) and one Ge(1) atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Ge(1) atom.

[CIF] data_Ba2FeGe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.508 _cell_length_b 8.526 _cell_length_c 8.526 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2FeGe2O7 _chemical_formula_sum 'Ba4 Fe2 Ge4 O14' _cell_volume 400.382 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.992 0.834 0.334 1.0 Ba Ba1 1 0.008 0.334 0.166 1.0 Ba Ba2 1 0.992 0.166 0.666 1.0 Ba Ba3 1 0.008 0.666 0.834 1.0 Fe Fe4 1 0.500 0.500 0.500 1.0 Fe Fe5 1 0.500 1.000 1.000 1.0 Ge Ge6 1 0.530 0.638 0.138 1.0 Ge Ge7 1 0.470 0.138 0.362 1.0 Ge Ge8 1 0.530 0.362 0.862 1.0 Ge Ge9 1 0.470 0.862 0.638 1.0 O O10 1 0.655 0.500 0.000 1.0 O O11 1 0.345 1.000 0.500 1.0 O O12 1 0.216 0.634 0.135 1.0 O O13 1 0.784 0.135 0.366 1.0 O O14 1 0.216 0.366 0.865 1.0 O O15 1 0.784 0.865 0.634 1.0 O O16 1 0.675 0.579 0.313 1.0 O O17 1 0.325 0.079 0.187 1.0 O O18 1 0.675 0.421 0.687 1.0 O O19 1 0.325 0.921 0.813 1.0 O O20 1 0.325 0.687 0.579 1.0 O O21 1 0.675 0.187 0.921 1.0 O O22 1 0.325 0.313 0.421 1.0 O O23 1 0.675 0.813 0.079 1.0 [/CIF]

CaNaAlSi2O7

Cmm2

orthorhombic

CaNaAlSi2O7 crystallizes in the orthorhombic Cmm2 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. Al(1) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form AlO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Ca(1), and one Si(1) atom to form distorted ONaCa2Si tetrahedra that share a cornercorner with one O(4)Ca2Si2 tetrahedra, an edgeedge with one O(4)Ca2Si2 tetrahedra, and an edgeedge with one O(1)NaCa2Si tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Si(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Si2 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Al(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Al(1), and one Si(1) atom.

CaNaAlSi2O7 crystallizes in the orthorhombic Cmm2 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. The Na(1)-O(1) bond length is 2.58 Å. The Na(1)-O(3) bond length is 2.52 Å. Both Na(1)-O(2) bond lengths are 2.65 Å. Both Na(1)-O(5) bond lengths are 2.85 Å. Both Na(1)-O(6) bond lengths are 2.52 Å. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. The Ca(1)-O(2) bond length is 2.35 Å. The Ca(1)-O(4) bond length is 2.46 Å. Both Ca(1)-O(1) bond lengths are 2.58 Å. Both Ca(1)-O(5) bond lengths are 2.43 Å. Both Ca(1)-O(6) bond lengths are 2.81 Å. Al(1) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form AlO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. Both Al(1)-O(5) bond lengths are 1.78 Å. Both Al(1)-O(6) bond lengths are 1.77 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The Si(1)-O(1) bond length is 1.60 Å. The Si(1)-O(4) bond length is 1.69 Å. Both Si(1)-O(6) bond lengths are 1.65 Å. In the second Si site, Si(2) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The Si(2)-O(2) bond length is 1.60 Å. The Si(2)-O(3) bond length is 1.66 Å. Both Si(2)-O(5) bond lengths are 1.66 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Ca(1), and one Si(1) atom to form distorted ONaCa2Si tetrahedra that share a cornercorner with one O(4)Ca2Si2 tetrahedra, an edgeedge with one O(4)Ca2Si2 tetrahedra, and an edgeedge with one O(1)NaCa2Si tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Si(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Si(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Si2 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Al(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Al(1), and one Si(1) atom.

[CIF] data_NaCaAlSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.709 _cell_length_b 7.709 _cell_length_c 5.108 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.163 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaAlSi2O7 _chemical_formula_sum 'Na2 Ca2 Al2 Si4 O14' _cell_volume 303.553 _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 0.341 0.341 0.485 1.0 Na Na1 1 0.659 0.659 0.485 1.0 Ca Ca2 1 0.836 0.164 0.513 1.0 Ca Ca3 1 0.164 0.836 0.513 1.0 Al Al4 1 0.500 0.000 0.999 1.0 Al Al5 1 0.000 0.500 0.999 1.0 Si Si6 1 0.142 0.142 0.046 1.0 Si Si7 1 0.643 0.357 0.955 1.0 Si Si8 1 0.858 0.858 0.046 1.0 Si Si9 1 0.357 0.643 0.955 1.0 O O10 1 0.135 0.135 0.733 1.0 O O11 1 0.654 0.346 0.267 1.0 O O12 1 0.865 0.865 0.733 1.0 O O13 1 0.346 0.654 0.267 1.0 O O14 1 0.500 0.500 0.843 1.0 O O15 1 0.000 0.000 0.182 1.0 O O16 1 0.411 0.828 0.809 1.0 O O17 1 0.918 0.675 0.186 1.0 O O18 1 0.589 0.172 0.809 1.0 O O19 1 0.082 0.325 0.186 1.0 O O20 1 0.325 0.082 0.186 1.0 O O21 1 0.828 0.411 0.809 1.0 O O22 1 0.675 0.918 0.186 1.0 O O23 1 0.172 0.589 0.809 1.0 [/CIF]

Cs2PrF6

P-62m

hexagonal

Cs2PrF6 crystallizes in the hexagonal P-62m space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. Pr(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Cs(1) and two equivalent Pr(1) atoms to form a mixture of corner and edge-sharing FCs2Pr2 tetrahedra. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Pr(1) atom.

Cs2PrF6 crystallizes in the hexagonal P-62m space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. All Cs(1)-F(1) bond lengths are 2.95 Å. All Cs(1)-F(2) bond lengths are 3.11 Å. Pr(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(1) atoms. All Pr(1)-F(2) bond lengths are 2.38 Å. All Pr(1)-F(1) bond lengths are 2.47 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Cs(1) and two equivalent Pr(1) atoms to form a mixture of corner and edge-sharing FCs2Pr2 tetrahedra. In the second F site, F(2) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Pr(1) atom.

[CIF] data_Cs2PrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.261 _cell_length_b 7.260 _cell_length_c 3.837 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PrF6 _chemical_formula_sum 'Cs2 Pr1 F6' _cell_volume 175.158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.333 0.667 0.500 1.0 Cs Cs1 1 0.667 0.333 0.500 1.0 Pr Pr2 1 0.000 1.000 0.000 1.0 F F3 1 0.214 1.000 0.500 1.0 F F4 1 0.000 0.214 0.500 1.0 F F5 1 0.786 0.786 0.500 1.0 F F6 1 0.673 0.000 0.000 1.0 F F7 1 0.000 0.673 0.000 1.0 F F8 1 0.327 0.327 0.000 1.0 [/CIF]

ErAl2

Fd-3m

cubic

ErAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Er(1) is bonded in a 16-coordinate geometry to four equivalent Er(1) and twelve equivalent Al(1) atoms. Al(1) is bonded to six equivalent Er(1) and six equivalent Al(1) atoms to form a mixture of face, corner, and edge-sharing AlEr6Al6 cuboctahedra.

ErAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Er(1) is bonded in a 16-coordinate geometry to four equivalent Er(1) and twelve equivalent Al(1) atoms. All Er(1)-Er(1) bond lengths are 3.37 Å. All Er(1)-Al(1) bond lengths are 3.22 Å. Al(1) is bonded to six equivalent Er(1) and six equivalent Al(1) atoms to form a mixture of face, corner, and edge-sharing AlEr6Al6 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.75 Å.

[CIF] data_ErAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.497 _cell_length_b 5.497 _cell_length_c 5.497 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAl2 _chemical_formula_sum 'Er2 Al4' _cell_volume 117.481 _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 Er Er0 1 0.125 0.125 0.125 1.0 Er Er1 1 0.875 0.875 0.875 1.0 Al Al2 1 0.500 0.000 0.500 1.0 Al Al3 1 0.000 0.500 0.500 1.0 Al Al4 1 0.500 0.500 0.500 1.0 Al Al5 1 0.500 0.500 0.000 1.0 [/CIF]

Li3CrO3

P-31c

trigonal

Li3CrO3 crystallizes in the trigonal P-31c space group. Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-60°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. O(1) is bonded in a 6-coordinate geometry to four equivalent Li(1), one Cr(1), and one Cr(2) atom.

Li3CrO3 crystallizes in the trigonal P-31c space group. Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-60°. There are a spread of Li(1)-O(1) bond distances ranging from 1.88-2.07 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. All Cr(1)-O(1) bond lengths are 2.06 Å. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. All Cr(2)-O(1) bond lengths are 2.09 Å. O(1) is bonded in a 6-coordinate geometry to four equivalent Li(1), one Cr(1), and one Cr(2) atom.

[CIF] data_Li3CrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.456 _cell_length_b 5.456 _cell_length_c 9.812 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CrO3 _chemical_formula_sum 'Li12 Cr4 O12' _cell_volume 252.943 _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 0.680 0.057 0.078 1.0 Li Li1 1 0.623 0.943 0.578 1.0 Li Li2 1 0.320 0.377 0.578 1.0 Li Li3 1 0.377 0.057 0.422 1.0 Li Li4 1 0.377 0.320 0.078 1.0 Li Li5 1 0.320 0.943 0.922 1.0 Li Li6 1 0.057 0.377 0.922 1.0 Li Li7 1 0.943 0.623 0.078 1.0 Li Li8 1 0.057 0.680 0.578 1.0 Li Li9 1 0.943 0.320 0.422 1.0 Li Li10 1 0.680 0.623 0.422 1.0 Li Li11 1 0.623 0.680 0.922 1.0 Cr Cr12 1 0.667 0.333 0.750 1.0 Cr Cr13 1 0.333 0.667 0.250 1.0 Cr Cr14 1 0.000 0.000 0.250 1.0 Cr Cr15 1 0.000 0.000 0.750 1.0 O O16 1 0.706 0.044 0.868 1.0 O O17 1 0.662 0.956 0.368 1.0 O O18 1 0.338 0.044 0.632 1.0 O O19 1 0.294 0.956 0.132 1.0 O O20 1 0.338 0.294 0.868 1.0 O O21 1 0.294 0.338 0.368 1.0 O O22 1 0.044 0.706 0.368 1.0 O O23 1 0.044 0.338 0.132 1.0 O O24 1 0.956 0.662 0.868 1.0 O O25 1 0.956 0.294 0.632 1.0 O O26 1 0.706 0.662 0.632 1.0 O O27 1 0.662 0.706 0.132 1.0 [/CIF]

Li4Fe3TeO8

P1

triclinic

Li4Fe3TeO8 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. Te(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TeO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe trigonal pyramids that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(3) atom to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Te(1) atom to form OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids.

Li4Fe3TeO8 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(1)-O(2) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(7) bond length is 1.96 Å. The Li(1)-O(8) bond length is 2.20 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(2)-O(1) bond length is 2.10 Å. The Li(2)-O(3) bond length is 1.99 Å. The Li(2)-O(5) bond length is 2.05 Å. The Li(2)-O(6) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(3)-O(3) bond length is 1.93 Å. The Li(3)-O(4) bond length is 1.99 Å. The Li(3)-O(6) bond length is 2.19 Å. The Li(3)-O(8) bond length is 2.45 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(4)-O(1) bond length is 2.04 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(5) bond length is 2.04 Å. The Li(4)-O(7) bond length is 1.99 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Fe(1)-O(1) bond length is 2.19 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(7) bond length is 1.97 Å. The Fe(1)-O(8) bond length is 2.17 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Fe(2)-O(2) bond length is 1.90 Å. The Fe(2)-O(4) bond length is 1.92 Å. The Fe(2)-O(5) bond length is 1.91 Å. The Fe(2)-O(6) bond length is 1.92 Å. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Fe(3)-O(3) bond length is 1.89 Å. The Fe(3)-O(4) bond length is 1.95 Å. The Fe(3)-O(5) bond length is 1.94 Å. The Fe(3)-O(7) bond length is 1.89 Å. Te(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TeO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Te(1)-O(1) bond length is 1.96 Å. The Te(1)-O(2) bond length is 2.10 Å. The Te(1)-O(6) bond length is 2.14 Å. The Te(1)-O(8) bond length is 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe trigonal pyramids that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(3) atom to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Te(1) atom to form OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids.

[CIF] data_Li4Fe3TeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.992 _cell_length_b 5.995 _cell_length_c 6.649 _cell_angle_alpha 92.779 _cell_angle_beta 90.483 _cell_angle_gamma 90.667 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Fe3TeO8 _chemical_formula_sum 'Li4 Fe3 Te1 O8' _cell_volume 198.711 _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 0.973 0.094 0.605 1.0 Li Li1 1 0.507 0.418 0.136 1.0 Li Li2 1 0.985 0.547 0.884 1.0 Li Li3 1 0.504 0.911 0.373 1.0 Fe Fe4 1 0.966 0.094 0.148 1.0 Fe Fe5 1 0.510 0.422 0.619 1.0 Fe Fe6 1 0.003 0.591 0.374 1.0 Te Te7 1 0.434 0.913 0.863 1.0 O O8 1 0.403 0.078 0.124 1.0 O O9 1 0.407 0.117 0.615 1.0 O O10 1 0.907 0.419 0.138 1.0 O O11 1 0.893 0.428 0.607 1.0 O O12 1 0.391 0.586 0.396 1.0 O O13 1 0.423 0.558 0.877 1.0 O O14 1 0.900 0.893 0.370 1.0 O O15 1 0.820 0.930 0.871 1.0 [/CIF]

Ho(AlC)3

P6_3/mmc

hexagonal

Ho(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded to six equivalent C(1) atoms to form HoC6 octahedra that share corners with six equivalent Al(1)C4 tetrahedra, edges with six equivalent Ho(1)C6 octahedra, and edges with six equivalent Al(1)C4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one C(2) and three equivalent C(1) atoms to form AlC4 tetrahedra that share corners with three equivalent Ho(1)C6 octahedra, corners with seven equivalent Al(1)C4 tetrahedra, and edges with three equivalent Ho(1)C6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Al site, Al(2) is bonded in a trigonal planar geometry to three equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to three equivalent Ho(1) and three equivalent Al(1) atoms. In the second C site, C(2) is bonded to two equivalent Al(1) and three equivalent Al(2) atoms to form corner-sharing CAl5 trigonal bipyramids.

Ho(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded to six equivalent C(1) atoms to form HoC6 octahedra that share corners with six equivalent Al(1)C4 tetrahedra, edges with six equivalent Ho(1)C6 octahedra, and edges with six equivalent Al(1)C4 tetrahedra. All Ho(1)-C(1) bond lengths are 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one C(2) and three equivalent C(1) atoms to form AlC4 tetrahedra that share corners with three equivalent Ho(1)C6 octahedra, corners with seven equivalent Al(1)C4 tetrahedra, and edges with three equivalent Ho(1)C6 octahedra. The corner-sharing octahedral tilt angles are 19°. The Al(1)-C(2) bond length is 2.00 Å. All Al(1)-C(1) bond lengths are 2.09 Å. In the second Al site, Al(2) is bonded in a trigonal planar geometry to three equivalent C(2) atoms. All Al(2)-C(2) bond lengths are 1.97 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to three equivalent Ho(1) and three equivalent Al(1) atoms. In the second C site, C(2) is bonded to two equivalent Al(1) and three equivalent Al(2) atoms to form corner-sharing CAl5 trigonal bipyramids.

[CIF] data_Ho(AlC)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.409 _cell_length_b 3.409 _cell_length_c 17.205 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho(AlC)3 _chemical_formula_sum 'Ho2 Al6 C6' _cell_volume 173.122 _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 Ho Ho0 1 0.000 0.000 0.000 1.0 Ho Ho1 1 0.000 0.000 0.500 1.0 Al Al2 1 0.333 0.667 0.134 1.0 Al Al3 1 0.667 0.333 0.250 1.0 Al Al4 1 0.333 0.667 0.366 1.0 Al Al5 1 0.667 0.333 0.634 1.0 Al Al6 1 0.333 0.667 0.750 1.0 Al Al7 1 0.667 0.333 0.866 1.0 C C8 1 0.667 0.333 0.093 1.0 C C9 1 0.333 0.667 0.250 1.0 C C10 1 0.667 0.333 0.407 1.0 C C11 1 0.333 0.667 0.593 1.0 C C12 1 0.667 0.333 0.750 1.0 C C13 1 0.333 0.667 0.907 1.0 [/CIF]

MgYb2Ti2O6

R3

trigonal

MgYb2Ti2O6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Yb(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, a faceface with one Yb(1)O6 octahedra, and a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Yb(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted edge and corner-sharing OYb2MgTi2 trigonal bipyramids.

MgYb2Ti2O6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Yb(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. All Mg(1)-O(1) bond lengths are 2.10 Å. All Mg(1)-O(2) bond lengths are 2.19 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. All Yb(1)-O(1) bond lengths are 2.25 Å. All Yb(1)-O(2) bond lengths are 2.27 Å. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Yb(2)-O(1) bond lengths are 2.62 Å. All Yb(2)-O(2) bond lengths are 2.24 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, a faceface with one Yb(1)O6 octahedra, and a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. All Ti(1)-O(1) bond lengths are 1.98 Å. All Ti(1)-O(2) bond lengths are 2.15 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Yb(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. All Ti(2)-O(1) bond lengths are 2.14 Å. All Ti(2)-O(2) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Yb(1), one Yb(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted edge and corner-sharing OYb2MgTi2 trigonal bipyramids.

[CIF] data_Yb2MgTi2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.937 _cell_length_b 5.941 _cell_length_c 5.943 _cell_angle_alpha 54.675 _cell_angle_beta 54.716 _cell_angle_gamma 54.706 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2MgTi2O6 _chemical_formula_sum 'Yb2 Mg1 Ti2 O6' _cell_volume 129.908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.333 0.333 0.332 1.0 Yb Yb1 1 0.531 0.531 0.531 1.0 Mg Mg2 1 0.804 0.805 0.803 1.0 Ti Ti3 1 0.150 0.151 0.150 1.0 Ti Ti4 1 0.989 0.989 0.988 1.0 O O5 1 0.078 0.775 0.381 1.0 O O6 1 0.382 0.079 0.774 1.0 O O7 1 0.775 0.383 0.076 1.0 O O8 1 0.165 0.582 0.959 1.0 O O9 1 0.582 0.959 0.164 1.0 O O10 1 0.959 0.164 0.581 1.0 [/CIF]

PuAl4

C2/m

monoclinic

PuAl4 crystallizes in the monoclinic C2/m space group. Pu(1) is bonded in a 13-coordinate geometry to two equivalent Al(2), two equivalent Al(3), three equivalent Al(1), three equivalent Al(4), and three equivalent Al(5) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 13-coordinate geometry to three equivalent Pu(1), two equivalent Al(2), two equivalent Al(3), three equivalent Al(4), and three equivalent Al(5) atoms. In the second Al site, Al(2) is bonded to four equivalent Pu(1), two equivalent Al(4), and four equivalent Al(1) atoms to form distorted face-sharing AlPu4Al6 cuboctahedra. In the third Al site, Al(3) is bonded in a 6-coordinate geometry to four equivalent Pu(1), two equivalent Al(5), and four equivalent Al(1) atoms. In the fourth Al site, Al(4) is bonded in a 10-coordinate geometry to three equivalent Pu(1), one Al(2), three equivalent Al(1), and three equivalent Al(5) atoms. In the fifth Al site, Al(5) is bonded in a 10-coordinate geometry to three equivalent Pu(1), one Al(3), three equivalent Al(1), and three equivalent Al(4) atoms.

PuAl4 crystallizes in the monoclinic C2/m space group. Pu(1) is bonded in a 13-coordinate geometry to two equivalent Al(2), two equivalent Al(3), three equivalent Al(1), three equivalent Al(4), and three equivalent Al(5) atoms. Both Pu(1)-Al(2) bond lengths are 3.10 Å. Both Pu(1)-Al(3) bond lengths are 3.10 Å. There are two shorter (3.11 Å) and one longer (3.12 Å) Pu(1)-Al(1) bond length. There are two shorter (3.04 Å) and one longer (3.13 Å) Pu(1)-Al(4) bond length. There are two shorter (3.03 Å) and one longer (3.13 Å) Pu(1)-Al(5) bond length. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 13-coordinate geometry to three equivalent Pu(1), two equivalent Al(2), two equivalent Al(3), three equivalent Al(4), and three equivalent Al(5) atoms. Both Al(1)-Al(2) bond lengths are 3.11 Å. Both Al(1)-Al(3) bond lengths are 3.12 Å. There are two shorter (2.83 Å) and one longer (2.91 Å) Al(1)-Al(4) bond length. There are two shorter (2.83 Å) and one longer (2.92 Å) Al(1)-Al(5) bond length. In the second Al site, Al(2) is bonded to four equivalent Pu(1), two equivalent Al(4), and four equivalent Al(1) atoms to form distorted face-sharing AlPu4Al6 cuboctahedra. Both Al(2)-Al(4) bond lengths are 2.72 Å. In the third Al site, Al(3) is bonded in a 6-coordinate geometry to four equivalent Pu(1), two equivalent Al(5), and four equivalent Al(1) atoms. Both Al(3)-Al(5) bond lengths are 2.71 Å. In the fourth Al site, Al(4) is bonded in a 10-coordinate geometry to three equivalent Pu(1), one Al(2), three equivalent Al(1), and three equivalent Al(5) atoms. There are two shorter (2.62 Å) and one longer (2.75 Å) Al(4)-Al(5) bond length. In the fifth Al site, Al(5) is bonded in a 10-coordinate geometry to three equivalent Pu(1), one Al(3), three equivalent Al(1), and three equivalent Al(4) atoms.

[CIF] data_PuAl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.850 _cell_length_b 7.835 _cell_length_c 7.835 _cell_angle_alpha 147.501 _cell_angle_beta 133.194 _cell_angle_gamma 58.117 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuAl4 _chemical_formula_sum 'Pu2 Al8' _cell_volume 187.263 _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 Pu Pu0 1 0.863 0.112 0.750 1.0 Pu Pu1 1 0.137 0.888 0.250 1.0 Al Al2 1 0.635 0.886 0.749 1.0 Al Al3 1 0.365 0.114 0.251 1.0 Al Al4 1 0.500 0.500 0.000 1.0 Al Al5 1 0.000 0.500 0.500 1.0 Al Al6 1 0.331 0.302 0.029 1.0 Al Al7 1 0.669 0.698 0.971 1.0 Al Al8 1 0.227 0.698 0.529 1.0 Al Al9 1 0.773 0.302 0.471 1.0 [/CIF]

Rb3RuF12

C2/m

monoclinic

Rb3RuF12 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 hexagonal bipyramidal geometry to four equivalent F(1) and four equivalent F(3) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Ru(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one F(1), and one F(2) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Rb(2) and one F(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Ru(1) atom.

Rb3RuF12 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 hexagonal bipyramidal geometry to four equivalent F(1) and four equivalent F(3) atoms. All Rb(1)-F(1) bond lengths are 2.90 Å. All Rb(1)-F(3) bond lengths are 2.97 Å. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Both Rb(2)-F(1) bond lengths are 3.33 Å. Both Rb(2)-F(3) bond lengths are 2.91 Å. There are two shorter (2.71 Å) and two longer (2.93 Å) Rb(2)-F(2) bond lengths. Ru(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. All Ru(1)-F(3) bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one F(1), and one F(2) atom. The F(1)-F(1) bond length is 1.85 Å. The F(1)-F(2) bond length is 1.82 Å. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Rb(2) and one F(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Ru(1) atom.

[CIF] data_Rb3RuF12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.985 _cell_length_b 7.985 _cell_length_c 7.412 _cell_angle_alpha 79.129 _cell_angle_beta 79.129 _cell_angle_gamma 127.164 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3RuF12 _chemical_formula_sum 'Rb3 Ru1 F12' _cell_volume 341.092 _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 0.500 0.500 0.500 1.0 Rb Rb1 1 0.000 0.500 0.000 1.0 Rb Rb2 1 0.500 0.000 0.000 1.0 Ru Ru3 1 0.000 0.000 0.000 1.0 F F4 1 0.381 0.252 0.240 1.0 F F5 1 0.619 0.748 0.760 1.0 F F6 1 0.159 0.532 0.296 1.0 F F7 1 0.748 0.619 0.760 1.0 F F8 1 0.841 0.468 0.704 1.0 F F9 1 0.252 0.381 0.240 1.0 F F10 1 0.231 0.042 0.812 1.0 F F11 1 0.468 0.841 0.704 1.0 F F12 1 0.769 0.958 0.188 1.0 F F13 1 0.532 0.159 0.296 1.0 F F14 1 0.958 0.769 0.188 1.0 F F15 1 0.042 0.231 0.812 1.0 [/CIF]

Pm2O3

P-3m1

trigonal

Pm2O3 crystallizes in the trigonal P-3m1 space group. Pm(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Pm(1) atoms to form OPm4 tetrahedra that share corners with six equivalent O(2)Pm6 octahedra, corners with six equivalent O(1)Pm4 tetrahedra, edges with three equivalent O(2)Pm6 octahedra, and edges with three equivalent O(1)Pm4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-56°. In the second O site, O(2) is bonded to six equivalent Pm(1) atoms to form OPm6 octahedra that share corners with twelve equivalent O(1)Pm4 tetrahedra, edges with six equivalent O(2)Pm6 octahedra, and edges with six equivalent O(1)Pm4 tetrahedra.

Pm2O3 crystallizes in the trigonal P-3m1 space group. Pm(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. All Pm(1)-O(2) bond lengths are 2.65 Å. There are three shorter (2.29 Å) and one longer (2.37 Å) Pm(1)-O(1) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Pm(1) atoms to form OPm4 tetrahedra that share corners with six equivalent O(2)Pm6 octahedra, corners with six equivalent O(1)Pm4 tetrahedra, edges with three equivalent O(2)Pm6 octahedra, and edges with three equivalent O(1)Pm4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-56°. In the second O site, O(2) is bonded to six equivalent Pm(1) atoms to form OPm6 octahedra that share corners with twelve equivalent O(1)Pm4 tetrahedra, edges with six equivalent O(2)Pm6 octahedra, and edges with six equivalent O(1)Pm4 tetrahedra.

[CIF] data_Pm2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.805 _cell_length_b 3.805 _cell_length_c 5.971 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pm2O3 _chemical_formula_sum 'Pm2 O3' _cell_volume 74.867 _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 Pm Pm0 1 0.667 0.333 0.752 1.0 Pm Pm1 1 0.333 0.667 0.248 1.0 O O2 1 0.333 0.667 0.645 1.0 O O3 1 0.000 0.000 0.000 1.0 O O4 1 0.667 0.333 0.355 1.0 [/CIF]

Na4FeO5

P4

tetragonal

Na4FeO5 crystallizes in the tetragonal P4 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(5), one O(7), and three equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with three equivalent Na(1)O6 octahedra, a cornercorner with one Fe(4)O5 square pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(4)O6 octahedra, an edgeedge with one Fe(3)O5 square pyramid, and an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 11-24°. In the second Na site, Na(2) is bonded to one O(2), one O(6), one O(8), and three equivalent O(5) atoms to form distorted NaO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with three equivalent Na(2)O6 octahedra, a cornercorner with one Fe(4)O5 square pyramid, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-27°. In the third Na site, Na(3) is bonded to one O(3), one O(5), one O(7), and three equivalent O(6) atoms to form distorted NaO6 octahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with three equivalent Na(3)O6 octahedra, a cornercorner with one Fe(3)O5 square pyramid, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with three equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-27°. In the fourth Na site, Na(4) is bonded to one O(4), one O(6), one O(8), and three equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with three equivalent Na(4)O6 octahedra, a cornercorner with one Fe(3)O5 square pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, edges with three equivalent Na(4)O6 octahedra, an edgeedge with one Fe(3)O5 square pyramid, and an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 12-24°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and four equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Na(2)O6 octahedra, a cornercorner with one Fe(3)O5 square pyramid, edges with four equivalent Na(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and four equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Na(3)O6 octahedra, a cornercorner with one Fe(4)O5 square pyramid, edges with four equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third Fe site, Fe(3) is bonded to one O(1) and four equivalent O(7) atoms to form FeO5 square pyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, corners with four equivalent Na(4)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. In the fourth Fe site, Fe(4) is bonded to one O(4) and four equivalent O(8) atoms to form FeO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Na(1), one Fe(1), and one Fe(3) atom to form corner-sharing ONa4Fe2 octahedra. In the second O site, O(2) is bonded to four equivalent Na(2) and one Fe(2) atom to form distorted corner-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Na(3) and one Fe(1) atom to form distorted corner-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to four equivalent Na(4), one Fe(2), and one Fe(4) atom to form corner-sharing ONa4Fe2 octahedra. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), three equivalent Na(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), three equivalent Na(3), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), three equivalent Na(4), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), three equivalent Na(1), and one Fe(4) atom.

Na4FeO5 crystallizes in the tetragonal P4 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(5), one O(7), and three equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with three equivalent Na(1)O6 octahedra, a cornercorner with one Fe(4)O5 square pyramid, an edgeedge with one Fe(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(4)O6 octahedra, an edgeedge with one Fe(3)O5 square pyramid, and an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 11-24°. The Na(1)-O(1) bond length is 2.33 Å. The Na(1)-O(5) bond length is 2.32 Å. The Na(1)-O(7) bond length is 2.36 Å. There are a spread of Na(1)-O(8) bond distances ranging from 2.33-2.89 Å. In the second Na site, Na(2) is bonded to one O(2), one O(6), one O(8), and three equivalent O(5) atoms to form distorted NaO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(4)O6 octahedra, corners with three equivalent Na(2)O6 octahedra, a cornercorner with one Fe(4)O5 square pyramid, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-27°. The Na(2)-O(2) bond length is 2.34 Å. The Na(2)-O(6) bond length is 2.42 Å. The Na(2)-O(8) bond length is 2.40 Å. There are a spread of Na(2)-O(5) bond distances ranging from 2.36-2.84 Å. In the third Na site, Na(3) is bonded to one O(3), one O(5), one O(7), and three equivalent O(6) atoms to form distorted NaO6 octahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, corners with three equivalent Na(3)O6 octahedra, a cornercorner with one Fe(3)O5 square pyramid, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with three equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-27°. The Na(3)-O(3) bond length is 2.33 Å. The Na(3)-O(5) bond length is 2.41 Å. The Na(3)-O(7) bond length is 2.40 Å. There are a spread of Na(3)-O(6) bond distances ranging from 2.37-2.83 Å. In the fourth Na site, Na(4) is bonded to one O(4), one O(6), one O(8), and three equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with three equivalent Na(4)O6 octahedra, a cornercorner with one Fe(3)O5 square pyramid, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, edges with three equivalent Na(4)O6 octahedra, an edgeedge with one Fe(3)O5 square pyramid, and an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 12-24°. The Na(4)-O(4) bond length is 2.34 Å. The Na(4)-O(6) bond length is 2.33 Å. The Na(4)-O(8) bond length is 2.35 Å. There are a spread of Na(4)-O(7) bond distances ranging from 2.33-2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and four equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Na(2)O6 octahedra, a cornercorner with one Fe(3)O5 square pyramid, edges with four equivalent Na(1)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 1.87 Å. All Fe(1)-O(5) bond lengths are 1.88 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and four equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Na(3)O6 octahedra, a cornercorner with one Fe(4)O5 square pyramid, edges with four equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. The Fe(2)-O(2) bond length is 1.87 Å. The Fe(2)-O(4) bond length is 2.00 Å. All Fe(2)-O(6) bond lengths are 1.89 Å. In the third Fe site, Fe(3) is bonded to one O(1) and four equivalent O(7) atoms to form FeO5 square pyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, corners with four equivalent Na(4)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. The Fe(3)-O(1) bond length is 2.29 Å. All Fe(3)-O(7) bond lengths are 1.84 Å. In the fourth Fe site, Fe(4) is bonded to one O(4) and four equivalent O(8) atoms to form FeO5 square pyramids that share a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. The Fe(4)-O(4) bond length is 2.31 Å. All Fe(4)-O(8) bond lengths are 1.84 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Na(1), one Fe(1), and one Fe(3) atom to form corner-sharing ONa4Fe2 octahedra. In the second O site, O(2) is bonded to four equivalent Na(2) and one Fe(2) atom to form distorted corner-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Na(3) and one Fe(1) atom to form distorted corner-sharing ONa4Fe trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to four equivalent Na(4), one Fe(2), and one Fe(4) atom to form corner-sharing ONa4Fe2 octahedra. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), three equivalent Na(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), three equivalent Na(3), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), three equivalent Na(4), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), three equivalent Na(1), and one Fe(4) atom.

[CIF] data_Na4FeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.390 _cell_length_b 9.320 _cell_length_c 7.393 _cell_angle_alpha 89.999 _cell_angle_beta 89.939 _cell_angle_gamma 90.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4FeO5 _chemical_formula_sum 'Na16 Fe4 O20' _cell_volume 509.160 _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 0.296 0.250 0.105 1.0 Na Na1 1 0.790 0.499 0.603 1.0 Na Na2 1 0.289 0.750 0.102 1.0 Na Na3 1 0.796 0.000 0.605 1.0 Na Na4 1 0.395 0.000 0.797 1.0 Na Na5 1 0.895 0.250 0.296 1.0 Na Na6 1 0.397 0.499 0.790 1.0 Na Na7 1 0.898 0.750 0.289 1.0 Na Na8 1 0.602 0.499 0.210 1.0 Na Na9 1 0.102 0.750 0.711 1.0 Na Na10 1 0.605 0.000 0.203 1.0 Na Na11 1 0.105 0.250 0.704 1.0 Na Na12 1 0.704 0.250 0.895 1.0 Na Na13 1 0.210 0.499 0.397 1.0 Na Na14 1 0.711 0.750 0.898 1.0 Na Na15 1 0.204 1.000 0.395 1.0 Fe Fe16 1 0.000 0.491 0.000 1.0 Fe Fe17 1 0.500 0.760 0.500 1.0 Fe Fe18 1 0.000 0.029 0.000 1.0 Fe Fe19 1 0.500 0.222 0.500 1.0 O O20 1 0.000 0.274 0.000 1.0 O O21 1 0.500 0.558 0.500 1.0 O O22 1 1.000 0.692 0.000 1.0 O O23 1 0.500 0.974 0.500 1.0 O O24 1 0.245 0.495 0.070 1.0 O O25 1 0.745 0.755 0.570 1.0 O O26 1 0.238 0.004 0.069 1.0 O O27 1 0.738 0.247 0.569 1.0 O O28 1 0.431 0.247 0.737 1.0 O O29 1 0.930 0.495 0.245 1.0 O O30 1 0.430 0.755 0.745 1.0 O O31 1 0.931 0.004 0.237 1.0 O O32 1 0.569 0.247 0.263 1.0 O O33 1 0.070 0.495 0.755 1.0 O O34 1 0.570 0.755 0.255 1.0 O O35 1 0.069 0.004 0.763 1.0 O O36 1 0.763 0.004 0.931 1.0 O O37 1 0.262 0.247 0.431 1.0 O O38 1 0.755 0.495 0.930 1.0 O O39 1 0.254 0.755 0.430 1.0 [/CIF]

Li4Ti3Cr3(CoO8)2

P1

triclinic

Li4Ti3Cr3(CoO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and an edgeedge with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Cr(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form CrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-54°. In the third Cr site, Cr(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-51°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Co site, Co(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and an edgeedge with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one Cr(2), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Ti(2), and one Co(1) atom to form distorted OLiTi2Co tetrahedra that share a cornercorner with one O(7)LiTiCrCo tetrahedra, a cornercorner with one O(8)LiTiCrCo tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra, an edgeedge with one O(7)LiTiCrCo tetrahedra, and an edgeedge with one O(8)LiTiCrCo tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ti(1), one Ti(2), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent O(2)LiTi2Co tetrahedra, corners with two equivalent O(7)LiTiCrCo tetrahedra, and corners with two equivalent O(8)LiTiCrCo tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(3), one Cr(2), and one Cr(3) atom to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent O(15)LiCr2Co tetrahedra and corners with two equivalent O(12)LiTiCrCo tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), one Cr(3), and one Co(1) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(1), one Cr(1), and one Co(1) atom to form distorted OLiTiCrCo tetrahedra that share a cornercorner with one O(2)LiTi2Co tetrahedra, a cornercorner with one O(8)LiTiCrCo tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra, an edgeedge with one O(2)LiTi2Co tetrahedra, and an edgeedge with one O(8)LiTiCrCo tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(2), one Cr(1), and one Co(1) atom to form distorted OLiTiCrCo tetrahedra that share a cornercorner with one O(2)LiTi2Co tetrahedra, a cornercorner with one O(7)LiTiCrCo tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra, an edgeedge with one O(2)LiTi2Co tetrahedra, and an edgeedge with one O(7)LiTiCrCo tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Co(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cr(2), one Cr(3), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(3), one Cr(2), and one Co(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(3), one Cr(3), and one Co(2) atom to form distorted OLiTiCrCo tetrahedra that share a cornercorner with one O(15)LiCr2Co tetrahedra, corners with two equivalent O(5)LiTiCr2 tetrahedra, and an edgeedge with one O(15)LiCr2Co tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(3), one Cr(2), and one Cr(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cr(1), and one Co(2) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Cr(2), one Cr(3), and one Co(2) atom to form distorted OLiCr2Co tetrahedra that share a cornercorner with one O(12)LiTiCrCo tetrahedra, corners with two equivalent O(5)LiTiCr2 tetrahedra, and an edgeedge with one O(12)LiTiCrCo tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Cr(1), and one Co(2) atom.

Li4Ti3Cr3(CoO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. The Li(1)-O(11) bond length is 1.97 Å. The Li(1)-O(12) bond length is 1.99 Å. The Li(1)-O(15) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.01 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. The Li(2)-O(14) bond length is 1.96 Å. The Li(2)-O(16) bond length is 1.95 Å. The Li(2)-O(5) bond length is 1.78 Å. The Li(2)-O(9) bond length is 2.01 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Cr(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and an edgeedge with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. The Li(3)-O(1) bond length is 1.96 Å. The Li(3)-O(10) bond length is 1.97 Å. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(6) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Cr(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and corners with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(4)-O(13) bond length is 1.99 Å. The Li(4)-O(2) bond length is 1.99 Å. The Li(4)-O(7) bond length is 1.97 Å. The Li(4)-O(8) bond length is 2.00 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(1)-O(14) bond length is 1.98 Å. The Ti(1)-O(2) bond length is 2.01 Å. The Ti(1)-O(3) bond length is 1.97 Å. The Ti(1)-O(4) bond length is 1.97 Å. The Ti(1)-O(7) bond length is 1.95 Å. The Ti(1)-O(9) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(2)-O(16) bond length is 2.01 Å. The Ti(2)-O(2) bond length is 1.97 Å. The Ti(2)-O(3) bond length is 1.97 Å. The Ti(2)-O(4) bond length is 1.96 Å. The Ti(2)-O(8) bond length is 1.97 Å. The Ti(2)-O(9) bond length is 2.01 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(3)-O(1) bond length is 2.04 Å. The Ti(3)-O(11) bond length is 1.95 Å. The Ti(3)-O(12) bond length is 1.92 Å. The Ti(3)-O(13) bond length is 1.95 Å. The Ti(3)-O(5) bond length is 1.95 Å. The Ti(3)-O(6) bond length is 2.10 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Cr(1)-O(14) bond length is 2.06 Å. The Cr(1)-O(16) bond length is 2.08 Å. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(4) bond length is 1.99 Å. The Cr(1)-O(7) bond length is 2.01 Å. The Cr(1)-O(8) bond length is 2.04 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form CrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-54°. The Cr(2)-O(1) bond length is 2.08 Å. The Cr(2)-O(10) bond length is 2.05 Å. The Cr(2)-O(11) bond length is 2.04 Å. The Cr(2)-O(13) bond length is 2.00 Å. The Cr(2)-O(15) bond length is 2.01 Å. The Cr(2)-O(5) bond length is 1.98 Å. In the third Cr site, Cr(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-51°. The Cr(3)-O(10) bond length is 1.91 Å. The Cr(3)-O(12) bond length is 2.04 Å. The Cr(3)-O(13) bond length is 2.00 Å. The Cr(3)-O(15) bond length is 1.94 Å. The Cr(3)-O(5) bond length is 1.97 Å. The Cr(3)-O(6) bond length is 1.92 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Co(1)-O(1) bond length is 1.94 Å. The Co(1)-O(10) bond length is 2.10 Å. The Co(1)-O(2) bond length is 2.11 Å. The Co(1)-O(6) bond length is 2.12 Å. The Co(1)-O(7) bond length is 2.08 Å. The Co(1)-O(8) bond length is 2.06 Å. In the second Co site, Co(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and an edgeedge with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Co(2)-O(11) bond length is 2.07 Å. The Co(2)-O(12) bond length is 2.12 Å. The Co(2)-O(14) bond length is 2.03 Å. The Co(2)-O(15) bond length is 2.08 Å. The Co(2)-O(16) bond length is 1.99 Å. The Co(2)-O(9) bond length is 2.12 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one Cr(2), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Ti(2), and one Co(1) atom to form distorted OLiTi2Co tetrahedra that share a cornercorner with one O(7)LiTiCrCo tetrahedra, a cornercorner with one O(8)LiTiCrCo tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra, an edgeedge with one O(7)LiTiCrCo tetrahedra, and an edgeedge with one O(8)LiTiCrCo tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ti(1), one Ti(2), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent O(2)LiTi2Co tetrahedra, corners with two equivalent O(7)LiTiCrCo tetrahedra, and corners with two equivalent O(8)LiTiCrCo tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(3), one Cr(2), and one Cr(3) atom to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent O(15)LiCr2Co tetrahedra and corners with two equivalent O(12)LiTiCrCo tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), one Cr(3), and one Co(1) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(1), one Cr(1), and one Co(1) atom to form distorted OLiTiCrCo tetrahedra that share a cornercorner with one O(2)LiTi2Co tetrahedra, a cornercorner with one O(8)LiTiCrCo tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra, an edgeedge with one O(2)LiTi2Co tetrahedra, and an edgeedge with one O(8)LiTiCrCo tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(2), one Cr(1), and one Co(1) atom to form distorted OLiTiCrCo tetrahedra that share a cornercorner with one O(2)LiTi2Co tetrahedra, a cornercorner with one O(7)LiTiCrCo tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra, an edgeedge with one O(2)LiTi2Co tetrahedra, and an edgeedge with one O(7)LiTiCrCo tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Co(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cr(2), one Cr(3), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(3), one Cr(2), and one Co(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(3), one Cr(3), and one Co(2) atom to form distorted OLiTiCrCo tetrahedra that share a cornercorner with one O(15)LiCr2Co tetrahedra, corners with two equivalent O(5)LiTiCr2 tetrahedra, and an edgeedge with one O(15)LiCr2Co tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(3), one Cr(2), and one Cr(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cr(1), and one Co(2) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Cr(2), one Cr(3), and one Co(2) atom to form distorted OLiCr2Co tetrahedra that share a cornercorner with one O(12)LiTiCrCo tetrahedra, corners with two equivalent O(5)LiTiCr2 tetrahedra, and an edgeedge with one O(12)LiTiCrCo tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Cr(1), and one Co(2) atom.

[CIF] data_Li4Ti3Cr3(CoO8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.902 _cell_length_b 5.912 _cell_length_c 9.582 _cell_angle_alpha 90.499 _cell_angle_beta 89.971 _cell_angle_gamma 119.767 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti3Cr3(CoO8)2 _chemical_formula_sum 'Li4 Ti3 Cr3 Co2 O16' _cell_volume 290.229 _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 0.333 0.664 0.893 1.0 Li Li1 1 0.991 0.995 0.995 1.0 Li Li2 1 0.001 1.000 0.497 1.0 Li Li3 1 0.665 0.333 0.395 1.0 Ti Ti4 1 0.171 0.835 0.213 1.0 Ti Ti5 1 0.169 0.340 0.215 1.0 Ti Ti6 1 0.349 0.168 0.720 1.0 Cr Cr7 1 0.657 0.829 0.214 1.0 Cr Cr8 1 0.831 0.659 0.714 1.0 Cr Cr9 1 0.840 0.171 0.708 1.0 Co Co10 1 0.329 0.675 0.489 1.0 Co Co11 1 0.678 0.337 0.988 1.0 O O12 1 0.173 0.838 0.598 1.0 O O13 1 0.035 0.519 0.335 1.0 O O14 1 0.323 0.659 0.103 1.0 O O15 1 0.000 0.003 0.311 1.0 O O16 1 0.007 0.004 0.809 1.0 O O17 1 0.159 0.327 0.605 1.0 O O18 1 0.473 0.963 0.337 1.0 O O19 1 0.470 0.517 0.343 1.0 O O20 1 0.327 0.164 0.104 1.0 O O21 1 0.677 0.849 0.606 1.0 O O22 1 0.518 0.473 0.843 1.0 O O23 1 0.523 0.036 0.835 1.0 O O24 1 0.659 0.327 0.603 1.0 O O25 1 0.844 0.673 0.101 1.0 O O26 1 0.960 0.469 0.833 1.0 O O27 1 0.839 0.172 0.100 1.0 [/CIF]

Cu2ZnSnS4

I-42m

tetragonal

Cu2ZnSnS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Sn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. S(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra.

Cu2ZnSnS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.29 Å. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Sn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. All Zn(1)-S(1) bond lengths are 2.34 Å. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. All Sn(1)-S(1) bond lengths are 2.44 Å. S(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form corner-sharing SZnCu2Sn tetrahedra.

[CIF] data_ZnCu2SnS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.397 _cell_length_b 5.397 _cell_length_c 6.609 _cell_angle_alpha 114.099 _cell_angle_beta 114.099 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu2SnS4 _chemical_formula_sum 'Zn1 Cu2 Sn1 S4' _cell_volume 157.160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.250 0.750 0.500 1.0 Cu Cu2 1 0.750 0.250 0.500 1.0 Sn Sn3 1 0.500 0.500 0.000 1.0 S S4 1 0.375 0.375 0.267 1.0 S S5 1 0.891 0.891 0.267 1.0 S S6 1 0.109 0.625 0.733 1.0 S S7 1 0.625 0.109 0.733 1.0 [/CIF]

CsDyO2

P6_3/mmc

hexagonal

CsDyO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Dy(1) is bonded to six equivalent O(1) atoms to form edge-sharing DyO6 octahedra. O(1) is bonded to three equivalent Cs(1) and three equivalent Dy(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCs3Dy3 octahedra. The corner-sharing octahedral tilt angles range from 0-39°.

CsDyO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Cs(1)-O(1) bond lengths are 3.07 Å. Dy(1) is bonded to six equivalent O(1) atoms to form edge-sharing DyO6 octahedra. All Dy(1)-O(1) bond lengths are 2.33 Å. O(1) is bonded to three equivalent Cs(1) and three equivalent Dy(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCs3Dy3 octahedra. The corner-sharing octahedral tilt angles range from 0-39°.

[CIF] data_CsDyO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.529 _cell_length_b 3.529 _cell_length_c 13.667 _cell_angle_alpha 89.999 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDyO2 _chemical_formula_sum 'Cs2 Dy2 O4' _cell_volume 147.445 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.333 0.667 0.750 1.0 Cs Cs1 1 0.667 0.333 0.250 1.0 Dy Dy2 1 0.000 1.000 0.000 1.0 Dy Dy3 1 1.000 0.000 0.500 1.0 O O4 1 0.333 0.667 0.418 1.0 O O5 1 0.333 0.667 0.082 1.0 O O6 1 0.667 0.333 0.582 1.0 O O7 1 0.667 0.333 0.918 1.0 [/CIF]

NiNiGa

P-3m1

trigonal

NiNiGa crystallizes in the trigonal P-3m1 space group. Ni(1) is bonded to nine equivalent Ni(1) and three equivalent Ga(1) atoms to form distorted NiGa3Ni9 cuboctahedra that share corners with three equivalent Ga(1)Ga6Ni6 cuboctahedra, corners with nine equivalent Ni(1)Ga3Ni9 cuboctahedra, edges with nine equivalent Ga(1)Ga6Ni6 cuboctahedra, edges with fifteen equivalent Ni(1)Ga3Ni9 cuboctahedra, faces with six equivalent Ga(1)Ga6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Ga3Ni9 cuboctahedra. Ga(1) is bonded to six equivalent Ni(1) and six equivalent Ga(1) atoms to form distorted GaGa6Ni6 cuboctahedra that share corners with six equivalent Ni(1)Ga3Ni9 cuboctahedra, corners with six equivalent Ga(1)Ga6Ni6 cuboctahedra, edges with six equivalent Ga(1)Ga6Ni6 cuboctahedra, edges with eighteen equivalent Ni(1)Ga3Ni9 cuboctahedra, faces with six equivalent Ga(1)Ga6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Ga3Ni9 cuboctahedra.

NiNiGa crystallizes in the trigonal P-3m1 space group. Ni(1) is bonded to nine equivalent Ni(1) and three equivalent Ga(1) atoms to form distorted NiGa3Ni9 cuboctahedra that share corners with three equivalent Ga(1)Ga6Ni6 cuboctahedra, corners with nine equivalent Ni(1)Ga3Ni9 cuboctahedra, edges with nine equivalent Ga(1)Ga6Ni6 cuboctahedra, edges with fifteen equivalent Ni(1)Ga3Ni9 cuboctahedra, faces with six equivalent Ga(1)Ga6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Ga3Ni9 cuboctahedra. There are three shorter (2.51 Å) and six longer (2.71 Å) Ni(1)-Ni(1) bond lengths. All Ni(1)-Ga(1) bond lengths are 2.49 Å. Ga(1) is bonded to six equivalent Ni(1) and six equivalent Ga(1) atoms to form distorted GaGa6Ni6 cuboctahedra that share corners with six equivalent Ni(1)Ga3Ni9 cuboctahedra, corners with six equivalent Ga(1)Ga6Ni6 cuboctahedra, edges with six equivalent Ga(1)Ga6Ni6 cuboctahedra, edges with eighteen equivalent Ni(1)Ga3Ni9 cuboctahedra, faces with six equivalent Ga(1)Ga6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Ga3Ni9 cuboctahedra. All Ga(1)-Ga(1) bond lengths are 2.71 Å.

[CIF] data_GaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.705 _cell_length_b 2.705 _cell_length_c 5.840 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNi2 _chemical_formula_sum 'Ga1 Ni2' _cell_volume 37.016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.667 0.333 0.669 1.0 Ni Ni2 1 0.333 0.667 0.331 1.0 [/CIF]

Sr7CaFe6(CoO12)2

Amm2

orthorhombic

Sr7CaFe6(CoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(3), two equivalent O(10), two equivalent O(2), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Sr(5)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(1), one O(3), two equivalent O(2), four equivalent O(7), and four equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(4), one O(6), two equivalent O(10), two equivalent O(5), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Sr(5)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the fourth Sr site, Sr(4) is bonded to one O(4), one O(6), two equivalent O(5), four equivalent O(7), and four equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(5)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the fifth Sr site, Sr(5) is bonded to one O(4), one O(6), two equivalent O(5), four equivalent O(10), and four equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(4)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. Ca(1) is bonded to one O(1), one O(3), two equivalent O(2), four equivalent O(10), and four equivalent O(9) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(5)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Sr(5)O12 cuboctahedra, a faceface with one Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Fe site, Fe(2) is bonded to one O(10), one O(2), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Sr(5)O12 cuboctahedra, a faceface with one Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Co(1) is bonded to one O(3), one O(6), two equivalent O(10), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Sr(5)O12 cuboctahedra, a faceface with one Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent Fe(2) atoms to form distorted OSr3CaFe2 octahedra that share corners with two equivalent O(5)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr3CaFe2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4FeCo octahedra, edges with two equivalent O(3)Sr3CaCo2 octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third O site, O(3) is bonded to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent Co(1) atoms to form distorted OSr3CaCo2 octahedra that share corners with two equivalent O(6)Sr4Co2 octahedra, corners with eight equivalent O(7)Sr4Fe2 octahedra, edges with four equivalent O(2)Sr3CaFe2 octahedra, and faces with four equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the fourth O site, O(4) is bonded to one Sr(4), one Sr(5), two equivalent Sr(3), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(6)Sr4Co2 octahedra, corners with eight equivalent O(8)Sr4FeCo octahedra, edges with four equivalent O(5)Sr4Fe2 octahedra, and faces with four equivalent O(7)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded to one Sr(4), one Sr(5), two equivalent Sr(3), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr3CaFe2 octahedra, corners with four equivalent O(5)Sr4Fe2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4FeCo octahedra, edges with two equivalent O(6)Sr4Co2 octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the sixth O site, O(6) is bonded to one Sr(4), one Sr(5), two equivalent Sr(3), and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent O(3)Sr3CaCo2 octahedra, corners with four equivalent O(4)Sr4Fe2 octahedra, corners with eight equivalent O(7)Sr4Fe2 octahedra, edges with four equivalent O(5)Sr4Fe2 octahedra, and faces with four equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Fe(1), and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr3CaCo2 octahedra, corners with two equivalent O(2)Sr3CaFe2 octahedra, corners with two equivalent O(6)Sr4Co2 octahedra, corners with two equivalent O(5)Sr4Fe2 octahedra, corners with two equivalent O(7)Sr4Fe2 octahedra, corners with six equivalent O(8)Sr4FeCo octahedra, edges with two equivalent O(7)Sr4Fe2 octahedra, edges with two equivalent O(8)Sr4FeCo octahedra, a faceface with one O(2)Sr3CaFe2 octahedra, a faceface with one O(4)Sr4Fe2 octahedra, a faceface with one O(5)Sr4Fe2 octahedra, a faceface with one O(7)Sr4Fe2 octahedra, and a faceface with one O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eighth O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Fe(2), and one Co(1) atom to form distorted OSr4FeCo octahedra that share corners with two equivalent O(2)Sr3CaFe2 octahedra, corners with two equivalent O(4)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr4Fe2 octahedra, corners with two equivalent O(8)Sr4FeCo octahedra, corners with six equivalent O(7)Sr4Fe2 octahedra, edges with two equivalent O(7)Sr4Fe2 octahedra, edges with two equivalent O(8)Sr4FeCo octahedra, a faceface with one O(3)Sr3CaCo2 octahedra, a faceface with one O(2)Sr3CaFe2 octahedra, a faceface with one O(6)Sr4Co2 octahedra, a faceface with one O(5)Sr4Fe2 octahedra, a faceface with one O(7)Sr4Fe2 octahedra, and a faceface with one O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(5), one Ca(1), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(5), one Ca(1), one Fe(2), and one Co(1) atom.

Sr7CaFe6(CoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(3), two equivalent O(10), two equivalent O(2), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Sr(5)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The Sr(1)-O(1) bond length is 2.77 Å. The Sr(1)-O(3) bond length is 2.73 Å. Both Sr(1)-O(10) bond lengths are 2.74 Å. Both Sr(1)-O(2) bond lengths are 2.75 Å. Both Sr(1)-O(7) bond lengths are 2.76 Å. Both Sr(1)-O(8) bond lengths are 2.74 Å. Both Sr(1)-O(9) bond lengths are 2.77 Å. In the second Sr site, Sr(2) is bonded to one O(1), one O(3), two equivalent O(2), four equivalent O(7), and four equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The Sr(2)-O(1) bond length is 2.79 Å. The Sr(2)-O(3) bond length is 2.77 Å. Both Sr(2)-O(2) bond lengths are 2.78 Å. All Sr(2)-O(7) bond lengths are 2.77 Å. All Sr(2)-O(8) bond lengths are 2.75 Å. In the third Sr site, Sr(3) is bonded to one O(4), one O(6), two equivalent O(10), two equivalent O(5), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Sr(5)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The Sr(3)-O(4) bond length is 2.77 Å. The Sr(3)-O(6) bond length is 2.73 Å. Both Sr(3)-O(10) bond lengths are 2.77 Å. Both Sr(3)-O(5) bond lengths are 2.75 Å. Both Sr(3)-O(7) bond lengths are 2.77 Å. Both Sr(3)-O(8) bond lengths are 2.74 Å. Both Sr(3)-O(9) bond lengths are 2.80 Å. In the fourth Sr site, Sr(4) is bonded to one O(4), one O(6), two equivalent O(5), four equivalent O(7), and four equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(5)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The Sr(4)-O(4) bond length is 2.77 Å. The Sr(4)-O(6) bond length is 2.73 Å. Both Sr(4)-O(5) bond lengths are 2.76 Å. All Sr(4)-O(7) bond lengths are 2.77 Å. All Sr(4)-O(8) bond lengths are 2.76 Å. In the fifth Sr site, Sr(5) is bonded to one O(4), one O(6), two equivalent O(5), four equivalent O(10), and four equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(4)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The Sr(5)-O(4) bond length is 2.76 Å. The Sr(5)-O(6) bond length is 2.72 Å. Both Sr(5)-O(5) bond lengths are 2.75 Å. All Sr(5)-O(10) bond lengths are 2.75 Å. All Sr(5)-O(9) bond lengths are 2.77 Å. Ca(1) is bonded to one O(1), one O(3), two equivalent O(2), four equivalent O(10), and four equivalent O(9) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(5)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The Ca(1)-O(1) bond length is 2.74 Å. The Ca(1)-O(3) bond length is 2.69 Å. Both Ca(1)-O(2) bond lengths are 2.73 Å. All Ca(1)-O(10) bond lengths are 2.73 Å. All Ca(1)-O(9) bond lengths are 2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Sr(5)O12 cuboctahedra, a faceface with one Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 1.96 Å. Both Fe(1)-O(7) bond lengths are 1.96 Å. Both Fe(1)-O(9) bond lengths are 1.95 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(2), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Sr(5)O12 cuboctahedra, a faceface with one Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Fe(2)-O(10) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 1.95 Å. The Fe(2)-O(5) bond length is 1.96 Å. The Fe(2)-O(7) bond length is 1.94 Å. The Fe(2)-O(8) bond length is 2.01 Å. The Fe(2)-O(9) bond length is 1.93 Å. Co(1) is bonded to one O(3), one O(6), two equivalent O(10), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Sr(5)O12 cuboctahedra, a faceface with one Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Co(1)-O(3) bond length is 1.95 Å. The Co(1)-O(6) bond length is 1.96 Å. Both Co(1)-O(10) bond lengths are 1.89 Å. Both Co(1)-O(8) bond lengths are 1.89 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent Fe(2) atoms to form distorted OSr3CaFe2 octahedra that share corners with two equivalent O(5)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr3CaFe2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4FeCo octahedra, edges with two equivalent O(3)Sr3CaCo2 octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third O site, O(3) is bonded to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent Co(1) atoms to form distorted OSr3CaCo2 octahedra that share corners with two equivalent O(6)Sr4Co2 octahedra, corners with eight equivalent O(7)Sr4Fe2 octahedra, edges with four equivalent O(2)Sr3CaFe2 octahedra, and faces with four equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the fourth O site, O(4) is bonded to one Sr(4), one Sr(5), two equivalent Sr(3), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(6)Sr4Co2 octahedra, corners with eight equivalent O(8)Sr4FeCo octahedra, edges with four equivalent O(5)Sr4Fe2 octahedra, and faces with four equivalent O(7)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded to one Sr(4), one Sr(5), two equivalent Sr(3), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr3CaFe2 octahedra, corners with four equivalent O(5)Sr4Fe2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4FeCo octahedra, edges with two equivalent O(6)Sr4Co2 octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the sixth O site, O(6) is bonded to one Sr(4), one Sr(5), two equivalent Sr(3), and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent O(3)Sr3CaCo2 octahedra, corners with four equivalent O(4)Sr4Fe2 octahedra, corners with eight equivalent O(7)Sr4Fe2 octahedra, edges with four equivalent O(5)Sr4Fe2 octahedra, and faces with four equivalent O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Fe(1), and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr3CaCo2 octahedra, corners with two equivalent O(2)Sr3CaFe2 octahedra, corners with two equivalent O(6)Sr4Co2 octahedra, corners with two equivalent O(5)Sr4Fe2 octahedra, corners with two equivalent O(7)Sr4Fe2 octahedra, corners with six equivalent O(8)Sr4FeCo octahedra, edges with two equivalent O(7)Sr4Fe2 octahedra, edges with two equivalent O(8)Sr4FeCo octahedra, a faceface with one O(2)Sr3CaFe2 octahedra, a faceface with one O(4)Sr4Fe2 octahedra, a faceface with one O(5)Sr4Fe2 octahedra, a faceface with one O(7)Sr4Fe2 octahedra, and a faceface with one O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eighth O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Fe(2), and one Co(1) atom to form distorted OSr4FeCo octahedra that share corners with two equivalent O(2)Sr3CaFe2 octahedra, corners with two equivalent O(4)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr4Fe2 octahedra, corners with two equivalent O(8)Sr4FeCo octahedra, corners with six equivalent O(7)Sr4Fe2 octahedra, edges with two equivalent O(7)Sr4Fe2 octahedra, edges with two equivalent O(8)Sr4FeCo octahedra, a faceface with one O(3)Sr3CaCo2 octahedra, a faceface with one O(2)Sr3CaFe2 octahedra, a faceface with one O(6)Sr4Co2 octahedra, a faceface with one O(5)Sr4Fe2 octahedra, a faceface with one O(7)Sr4Fe2 octahedra, and a faceface with one O(8)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the ninth O site, O(9) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(5), one Ca(1), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(5), one Ca(1), one Fe(2), and one Co(1) atom.

[CIF] data_Sr7CaFe6(CoO12)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.780 _cell_length_b 7.780 _cell_length_c 7.823 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.116 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr7CaFe6(CoO12)2 _chemical_formula_sum 'Sr7 Ca1 Fe6 Co2 O24' _cell_volume 473.460 _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 0.748 0.252 0.000 1.0 Sr Sr1 1 0.748 0.748 0.000 1.0 Sr Sr2 1 0.252 0.748 0.000 1.0 Sr Sr3 1 0.748 0.252 0.500 1.0 Sr Sr4 1 0.748 0.748 0.500 1.0 Sr Sr5 1 0.252 0.252 0.500 1.0 Sr Sr6 1 0.252 0.748 0.500 1.0 Ca Ca7 1 0.252 0.252 0.000 1.0 Fe Fe8 1 0.001 0.001 0.751 1.0 Fe Fe9 1 0.001 0.500 0.751 1.0 Fe Fe10 1 0.500 0.001 0.751 1.0 Fe Fe11 1 0.001 0.001 0.249 1.0 Fe Fe12 1 0.001 0.500 0.249 1.0 Fe Fe13 1 0.500 0.001 0.249 1.0 Co Co14 1 0.500 0.500 0.751 1.0 Co Co15 1 0.500 0.500 0.249 1.0 O O16 1 0.002 0.002 0.000 1.0 O O17 1 0.002 0.498 0.000 1.0 O O18 1 0.498 0.002 0.000 1.0 O O19 1 0.496 0.496 0.000 1.0 O O20 1 0.001 0.001 0.500 1.0 O O21 1 0.000 0.499 0.500 1.0 O O22 1 0.499 0.000 0.500 1.0 O O23 1 0.500 0.500 0.500 1.0 O O24 1 0.749 0.000 0.751 1.0 O O25 1 0.743 0.499 0.750 1.0 O O26 1 0.251 0.003 0.752 1.0 O O27 1 0.257 0.499 0.752 1.0 O O28 1 0.749 0.000 0.249 1.0 O O29 1 0.743 0.499 0.250 1.0 O O30 1 0.251 0.003 0.248 1.0 O O31 1 0.257 0.499 0.248 1.0 O O32 1 0.003 0.251 0.752 1.0 O O33 1 0.000 0.749 0.751 1.0 O O34 1 0.499 0.257 0.752 1.0 O O35 1 0.499 0.743 0.750 1.0 O O36 1 0.003 0.251 0.248 1.0 O O37 1 0.000 0.749 0.249 1.0 O O38 1 0.499 0.257 0.248 1.0 O O39 1 0.499 0.743 0.250 1.0 [/CIF]

Cs7CaAu5O2

Cm

monoclinic

Cs7CaAu5O2 crystallizes in the monoclinic Cm space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one Au(5), two equivalent Au(4), and one O(1) atom. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to one Au(1), one Au(2), one Au(4), one Au(5), and two equivalent O(1) atoms. In the third Cs site, Cs(3) is bonded in a distorted single-bond geometry to one Au(2), one Au(4), two equivalent Au(5), and one O(1) atom. In the fourth Cs site, Cs(4) is bonded in a 5-coordinate geometry to one Au(2), two equivalent Au(1), two equivalent Au(4), and two equivalent O(1) atoms. Ca(1) is bonded in a distorted square co-planar geometry to one Au(1), one Au(3), and two equivalent Au(2) atoms. There are five inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to two equivalent Cs(2), two equivalent Cs(4), and one Ca(1) atom. In the second Au site, Au(2) is bonded to one Cs(4), two equivalent Cs(2), two equivalent Cs(3), and two equivalent Ca(1) atoms to form distorted corner-sharing AuCs5Ca2 pentagonal bipyramids. In the third Au site, Au(3) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent O(1) atoms. In the fourth Au site, Au(4) is bonded in a 10-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), two equivalent Cs(4), and four equivalent Cs(1) atoms. In the fifth Au site, Au(5) is bonded in a body-centered cubic geometry to two equivalent Cs(1), two equivalent Cs(2), and four equivalent Cs(3) atoms. O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), one Cs(4), two equivalent Cs(2), and one Au(3) atom.

Cs7CaAu5O2 crystallizes in the monoclinic Cm space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one Au(5), two equivalent Au(4), and one O(1) atom. The Cs(1)-Au(5) bond length is 3.69 Å. There is one shorter (3.74 Å) and one longer (3.77 Å) Cs(1)-Au(4) bond length. The Cs(1)-O(1) bond length is 2.77 Å. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to one Au(1), one Au(2), one Au(4), one Au(5), and two equivalent O(1) atoms. The Cs(2)-Au(1) bond length is 4.19 Å. The Cs(2)-Au(2) bond length is 4.13 Å. The Cs(2)-Au(4) bond length is 3.91 Å. The Cs(2)-Au(5) bond length is 3.70 Å. There is one shorter (3.11 Å) and one longer (3.13 Å) Cs(2)-O(1) bond length. In the third Cs site, Cs(3) is bonded in a distorted single-bond geometry to one Au(2), one Au(4), two equivalent Au(5), and one O(1) atom. The Cs(3)-Au(2) bond length is 3.96 Å. The Cs(3)-Au(4) bond length is 4.19 Å. Both Cs(3)-Au(5) bond lengths are 3.78 Å. The Cs(3)-O(1) bond length is 2.96 Å. In the fourth Cs site, Cs(4) is bonded in a 5-coordinate geometry to one Au(2), two equivalent Au(1), two equivalent Au(4), and two equivalent O(1) atoms. The Cs(4)-Au(2) bond length is 3.77 Å. Both Cs(4)-Au(1) bond lengths are 3.37 Å. There is one shorter (4.23 Å) and one longer (4.29 Å) Cs(4)-Au(4) bond length. Both Cs(4)-O(1) bond lengths are 3.71 Å. Ca(1) is bonded in a distorted square co-planar geometry to one Au(1), one Au(3), and two equivalent Au(2) atoms. The Ca(1)-Au(1) bond length is 2.90 Å. The Ca(1)-Au(3) bond length is 3.06 Å. Both Ca(1)-Au(2) bond lengths are 3.15 Å. There are five inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to two equivalent Cs(2), two equivalent Cs(4), and one Ca(1) atom. In the second Au site, Au(2) is bonded to one Cs(4), two equivalent Cs(2), two equivalent Cs(3), and two equivalent Ca(1) atoms to form distorted corner-sharing AuCs5Ca2 pentagonal bipyramids. In the third Au site, Au(3) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent O(1) atoms. Both Au(3)-O(1) bond lengths are 2.05 Å. In the fourth Au site, Au(4) is bonded in a 10-coordinate geometry to two equivalent Cs(2), two equivalent Cs(3), two equivalent Cs(4), and four equivalent Cs(1) atoms. In the fifth Au site, Au(5) is bonded in a body-centered cubic geometry to two equivalent Cs(1), two equivalent Cs(2), and four equivalent Cs(3) atoms. O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), one Cs(4), two equivalent Cs(2), and one Au(3) atom.

[CIF] data_Cs7CaAu5O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.245 _cell_length_b 11.212 _cell_length_c 10.569 _cell_angle_alpha 122.035 _cell_angle_beta 107.234 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs7CaAu5O2 _chemical_formula_sum 'Cs7 Ca1 Au5 O2' _cell_volume 587.765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.845 0.533 0.705 1.0 Cs Cs1 1 0.487 0.798 0.978 1.0 Cs Cs2 1 0.845 0.172 0.705 1.0 Cs Cs3 1 0.166 0.356 0.333 1.0 Cs Cs4 1 0.166 0.977 0.333 1.0 Cs Cs5 1 0.487 0.180 0.978 1.0 Cs Cs6 1 0.056 0.554 0.108 1.0 Ca Ca7 1 0.814 0.802 0.604 1.0 Au Au8 1 0.632 0.629 0.258 1.0 Au Au9 1 0.290 0.779 0.557 1.0 Au Au10 1 0.984 0.984 0.968 1.0 Au Au11 1 0.377 0.381 0.763 1.0 Au Au12 1 0.668 0.169 0.338 1.0 O O13 1 0.990 0.807 0.980 1.0 O O14 1 0.990 0.173 0.980 1.0 [/CIF]

Ba2CdTe3

Pnma

orthorhombic

Ba2CdTe3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Te(3), three equivalent Te(1), and three equivalent Te(2) atoms to form distorted BaTe7 pentagonal bipyramids that share corners with four equivalent Cd(1)Te4 tetrahedra, edges with six equivalent Ba(1)Te7 pentagonal bipyramids, and edges with three equivalent Cd(1)Te4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Te(2), two equivalent Te(1), and four equivalent Te(3) atoms. Cd(1) is bonded to one Te(1), one Te(3), and two equivalent Te(2) atoms to form CdTe4 tetrahedra that share corners with four equivalent Ba(1)Te7 pentagonal bipyramids, corners with two equivalent Cd(1)Te4 tetrahedra, and edges with three equivalent Ba(1)Te7 pentagonal bipyramids. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Cd(1) atom to form distorted TeBa5Cd octahedra that share corners with six equivalent Te(3)Ba5Cd octahedra, corners with seven equivalent Te(2)Ba4Cd2 octahedra, edges with three equivalent Te(2)Ba4Cd2 octahedra, edges with four equivalent Te(1)Ba5Cd octahedra, and faces with two equivalent Te(3)Ba5Cd octahedra. The corner-sharing octahedral tilt angles range from 23-57°. In the second Te site, Te(2) is bonded to one Ba(2), three equivalent Ba(1), and two equivalent Cd(1) atoms to form distorted TeBa4Cd2 octahedra that share a cornercorner with one Te(3)Ba5Cd octahedra, corners with seven equivalent Te(1)Ba5Cd octahedra, edges with three equivalent Te(1)Ba5Cd octahedra, edges with four equivalent Te(2)Ba4Cd2 octahedra, and edges with four equivalent Te(3)Ba5Cd octahedra. The corner-sharing octahedral tilt angles range from 23-53°. In the third Te site, Te(3) is bonded to one Ba(1), four equivalent Ba(2), and one Cd(1) atom to form TeBa5Cd octahedra that share a cornercorner with one Te(2)Ba4Cd2 octahedra, corners with four equivalent Te(3)Ba5Cd octahedra, corners with six equivalent Te(1)Ba5Cd octahedra, edges with four equivalent Te(2)Ba4Cd2 octahedra, edges with four equivalent Te(3)Ba5Cd octahedra, and faces with two equivalent Te(1)Ba5Cd octahedra. The corner-sharing octahedral tilt angles range from 23-57°.

Ba2CdTe3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Te(3), three equivalent Te(1), and three equivalent Te(2) atoms to form distorted BaTe7 pentagonal bipyramids that share corners with four equivalent Cd(1)Te4 tetrahedra, edges with six equivalent Ba(1)Te7 pentagonal bipyramids, and edges with three equivalent Cd(1)Te4 tetrahedra. The Ba(1)-Te(3) bond length is 3.59 Å. There are two shorter (3.47 Å) and one longer (3.66 Å) Ba(1)-Te(1) bond length. There are two shorter (3.61 Å) and one longer (3.71 Å) Ba(1)-Te(2) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Te(2), two equivalent Te(1), and four equivalent Te(3) atoms. The Ba(2)-Te(2) bond length is 3.71 Å. Both Ba(2)-Te(1) bond lengths are 3.69 Å. All Ba(2)-Te(3) bond lengths are 3.59 Å. Cd(1) is bonded to one Te(1), one Te(3), and two equivalent Te(2) atoms to form CdTe4 tetrahedra that share corners with four equivalent Ba(1)Te7 pentagonal bipyramids, corners with two equivalent Cd(1)Te4 tetrahedra, and edges with three equivalent Ba(1)Te7 pentagonal bipyramids. The Cd(1)-Te(1) bond length is 2.85 Å. The Cd(1)-Te(3) bond length is 2.85 Å. Both Cd(1)-Te(2) bond lengths are 2.90 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Cd(1) atom to form distorted TeBa5Cd octahedra that share corners with six equivalent Te(3)Ba5Cd octahedra, corners with seven equivalent Te(2)Ba4Cd2 octahedra, edges with three equivalent Te(2)Ba4Cd2 octahedra, edges with four equivalent Te(1)Ba5Cd octahedra, and faces with two equivalent Te(3)Ba5Cd octahedra. The corner-sharing octahedral tilt angles range from 23-57°. In the second Te site, Te(2) is bonded to one Ba(2), three equivalent Ba(1), and two equivalent Cd(1) atoms to form distorted TeBa4Cd2 octahedra that share a cornercorner with one Te(3)Ba5Cd octahedra, corners with seven equivalent Te(1)Ba5Cd octahedra, edges with three equivalent Te(1)Ba5Cd octahedra, edges with four equivalent Te(2)Ba4Cd2 octahedra, and edges with four equivalent Te(3)Ba5Cd octahedra. The corner-sharing octahedral tilt angles range from 23-53°. In the third Te site, Te(3) is bonded to one Ba(1), four equivalent Ba(2), and one Cd(1) atom to form TeBa5Cd octahedra that share a cornercorner with one Te(2)Ba4Cd2 octahedra, corners with four equivalent Te(3)Ba5Cd octahedra, corners with six equivalent Te(1)Ba5Cd octahedra, edges with four equivalent Te(2)Ba4Cd2 octahedra, edges with four equivalent Te(3)Ba5Cd octahedra, and faces with two equivalent Te(1)Ba5Cd octahedra. The corner-sharing octahedral tilt angles range from 23-57°.

[CIF] data_Ba2CdTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.819 _cell_length_b 10.011 _cell_length_c 19.382 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CdTe3 _chemical_formula_sum 'Ba8 Cd4 Te12' _cell_volume 935.109 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.253 0.537 1.0 Ba Ba1 1 0.750 0.747 0.463 1.0 Ba Ba2 1 0.250 0.753 0.963 1.0 Ba Ba3 1 0.750 0.247 0.037 1.0 Ba Ba4 1 0.250 0.426 0.285 1.0 Ba Ba5 1 0.750 0.574 0.715 1.0 Ba Ba6 1 0.250 0.926 0.215 1.0 Ba Ba7 1 0.750 0.074 0.785 1.0 Cd Cd8 1 0.750 0.130 0.364 1.0 Cd Cd9 1 0.250 0.370 0.864 1.0 Cd Cd10 1 0.750 0.630 0.136 1.0 Cd Cd11 1 0.250 0.870 0.636 1.0 Te Te12 1 0.250 0.113 0.928 1.0 Te Te13 1 0.750 0.887 0.072 1.0 Te Te14 1 0.250 0.613 0.572 1.0 Te Te15 1 0.750 0.387 0.428 1.0 Te Te16 1 0.250 0.988 0.403 1.0 Te Te17 1 0.750 0.512 0.903 1.0 Te Te18 1 0.250 0.488 0.097 1.0 Te Te19 1 0.750 0.012 0.597 1.0 Te Te20 1 0.750 0.192 0.220 1.0 Te Te21 1 0.250 0.808 0.780 1.0 Te Te22 1 0.750 0.692 0.280 1.0 Te Te23 1 0.250 0.308 0.720 1.0 [/CIF]

LuPmIn2

Fm-3m

cubic

LuPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. In(1) is bonded in a body-centered cubic geometry to four equivalent Lu(1) and four equivalent Pm(1) atoms.

LuPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. All Lu(1)-In(1) bond lengths are 3.25 Å. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. All Pm(1)-In(1) bond lengths are 3.25 Å. In(1) is bonded in a body-centered cubic geometry to four equivalent Lu(1) and four equivalent Pm(1) atoms.

[CIF] data_PmLuIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.311 _cell_length_b 5.311 _cell_length_c 5.311 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmLuIn2 _chemical_formula_sum 'Pm1 Lu1 In2' _cell_volume 105.942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.000 0.000 0.000 1.0 Lu Lu1 1 0.500 0.500 0.500 1.0 In In2 1 0.250 0.250 0.250 1.0 In In3 1 0.750 0.750 0.750 1.0 [/CIF]

Rb3GdF6

I4/mmm

tetragonal

Rb3GdF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Gd(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Rb(1) and one Gd(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Rb(2) and one Gd(1) atom.

Rb3GdF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. All Rb(1)-F(1) bond lengths are 2.81 Å. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Both Rb(2)-F(2) bond lengths are 2.58 Å. Gd(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. Both Gd(1)-F(2) bond lengths are 2.26 Å. All Gd(1)-F(1) bond lengths are 2.22 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Rb(1) and one Gd(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Rb(2) and one Gd(1) atom.

[CIF] data_Rb3GdF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.072 _cell_length_b 7.072 _cell_length_c 7.072 _cell_angle_alpha 117.856 _cell_angle_beta 117.856 _cell_angle_gamma 93.755 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3GdF6 _chemical_formula_sum 'Rb3 Gd1 F6' _cell_volume 257.558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.250 0.500 1.0 Rb Rb1 1 0.250 0.750 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Gd Gd3 1 0.000 0.000 0.000 1.0 F F4 1 0.000 0.304 0.304 1.0 F F5 1 0.000 0.696 0.696 1.0 F F6 1 0.304 0.000 0.304 1.0 F F7 1 0.696 0.000 0.696 1.0 F F8 1 0.234 0.234 0.000 1.0 F F9 1 0.766 0.766 0.000 1.0 [/CIF]

Co3Sn2

P-6m2

hexagonal

Co3Sn2 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 11-coordinate geometry to two equivalent Co(1), three equivalent Co(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Co site, Co(2) is bonded to six equivalent Co(1), two equivalent Sn(1), and three equivalent Sn(2) atoms to form a mixture of distorted face and corner-sharing CoCo6Sn5 trigonal bipyramids. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to two equivalent Co(2) and six equivalent Co(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Co(2) and six equivalent Co(1) atoms.

Co3Sn2 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 11-coordinate geometry to two equivalent Co(1), three equivalent Co(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. There is one shorter (2.50 Å) and one longer (2.57 Å) Co(1)-Co(1) bond length. All Co(1)-Co(2) bond lengths are 2.76 Å. All Co(1)-Sn(1) bond lengths are 2.74 Å. All Co(1)-Sn(2) bond lengths are 2.76 Å. In the second Co site, Co(2) is bonded to six equivalent Co(1), two equivalent Sn(1), and three equivalent Sn(2) atoms to form a mixture of distorted face and corner-sharing CoCo6Sn5 trigonal bipyramids. Both Co(2)-Sn(1) bond lengths are 2.53 Å. All Co(2)-Sn(2) bond lengths are 2.44 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to two equivalent Co(2) and six equivalent Co(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Co(2) and six equivalent Co(1) atoms.

[CIF] data_Co3Sn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.223 _cell_length_b 4.223 _cell_length_c 5.067 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.008 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Sn2 _chemical_formula_sum 'Co3 Sn2' _cell_volume 78.248 _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 0.000 1.000 0.504 1.0 Co Co1 1 0.000 1.000 0.996 1.0 Co Co2 1 0.667 0.333 0.250 1.0 Sn Sn3 1 0.667 0.333 0.750 1.0 Sn Sn4 1 0.333 0.667 0.250 1.0 [/CIF]

SrMn7O12

R-3

trigonal

SrMn7O12 crystallizes in the trigonal R-3 space group. Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share faces with two equivalent Mn(3)O6 octahedra and faces with six equivalent Mn(2)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the third Mn site, Mn(3) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Mn(1), one Mn(2), and one Mn(3) atom.

SrMn7O12 crystallizes in the trigonal R-3 space group. Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share faces with two equivalent Mn(3)O6 octahedra and faces with six equivalent Mn(2)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.74 Å. All Sr(1)-O(2) bond lengths are 2.68 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-O(2) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. Both Mn(2)-O(2) bond lengths are 2.06 Å. There are two shorter (1.94 Å) and two longer (2.07 Å) Mn(2)-O(1) bond lengths. In the third Mn site, Mn(3) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn(3)-O(2) bond lengths are 1.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Mn(1), one Mn(2), and one Mn(3) atom.

[CIF] data_SrMn7O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.493 _cell_length_b 6.536 _cell_length_c 6.539 _cell_angle_alpha 109.582 _cell_angle_beta 109.357 _cell_angle_gamma 109.351 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMn7O12 _chemical_formula_sum 'Sr1 Mn7 O12' _cell_volume 213.927 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.500 1.000 0.500 1.0 Mn Mn2 1 1.000 0.500 0.500 1.0 Mn Mn3 1 0.500 0.500 1.000 1.0 Mn Mn4 1 0.000 1.000 0.500 1.0 Mn Mn5 1 0.500 0.500 0.500 1.0 Mn Mn6 1 0.000 0.500 0.000 1.0 Mn Mn7 1 0.500 0.000 1.000 1.0 O O8 1 0.131 0.826 0.322 1.0 O O9 1 0.810 0.678 0.504 1.0 O O10 1 0.305 0.496 0.174 1.0 O O11 1 0.869 0.174 0.678 1.0 O O12 1 0.190 0.322 0.496 1.0 O O13 1 0.695 0.504 0.826 1.0 O O14 1 0.514 0.831 0.696 1.0 O O15 1 0.817 0.304 0.134 1.0 O O16 1 0.684 0.866 0.170 1.0 O O17 1 0.486 0.170 0.304 1.0 O O18 1 0.183 0.696 0.866 1.0 O O19 1 0.316 0.134 0.830 1.0 [/CIF]

Ho2Co12Ni5

P6_3/mmc

hexagonal

Ho2Co12Ni5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 18-coordinate geometry to six equivalent Co(1) and twelve equivalent Co(2) atoms. In the second Ho site, Ho(2) is bonded in a 20-coordinate geometry to six equivalent Co(1), six equivalent Co(2), two equivalent Ni(1), and six equivalent Ni(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Ho(1), one Ho(2), two equivalent Co(1), four equivalent Co(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form distorted CoHo2Co6Ni4 cuboctahedra that share corners with four equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, corners with eight equivalent Co(2)Ho3Co6Ni3 cuboctahedra, corners with twelve equivalent Co(1)Ho2Co6Ni4 cuboctahedra, an edgeedge with one Co(1)Ho2Co6Ni4 cuboctahedra, edges with two equivalent Co(2)Ho3Co6Ni3 cuboctahedra, edges with two equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, faces with four equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, faces with seven equivalent Co(1)Ho2Co6Ni4 cuboctahedra, and faces with ten equivalent Co(2)Ho3Co6Ni3 cuboctahedra. In the second Co site, Co(2) is bonded to one Ho(2), two equivalent Ho(1), two equivalent Co(2), four equivalent Co(1), one Ni(1), and two equivalent Ni(2) atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with five equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, corners with eight equivalent Co(1)Ho2Co6Ni4 cuboctahedra, corners with ten equivalent Co(2)Ho3Co6Ni3 cuboctahedra, edges with two equivalent Co(1)Ho2Co6Ni4 cuboctahedra, edges with three equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, edges with five equivalent Co(2)Ho3Co6Ni3 cuboctahedra, faces with two equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, faces with eight equivalent Co(2)Ho3Co6Ni3 cuboctahedra, and faces with ten equivalent Co(1)Ho2Co6Ni4 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to two equivalent Ho(2), four equivalent Co(1), four equivalent Co(2), and two equivalent Ni(1) atoms to form NiHo2Co8Ni2 cuboctahedra that share corners with four equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, corners with eight equivalent Co(1)Ho2Co6Ni4 cuboctahedra, corners with ten equivalent Co(2)Ho3Co6Ni3 cuboctahedra, edges with four equivalent Co(1)Ho2Co6Ni4 cuboctahedra, edges with six equivalent Co(2)Ho3Co6Ni3 cuboctahedra, faces with four equivalent Co(2)Ho3Co6Ni3 cuboctahedra, faces with six equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, and faces with eight equivalent Co(1)Ho2Co6Ni4 cuboctahedra. In the second Ni site, Ni(1) is bonded in a 14-coordinate geometry to one Ho(2), three equivalent Co(2), six equivalent Co(1), one Ni(1), and three equivalent Ni(2) atoms.

Ho2Co12Ni5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 18-coordinate geometry to six equivalent Co(1) and twelve equivalent Co(2) atoms. All Ho(1)-Co(1) bond lengths are 2.94 Å. There are six shorter (2.95 Å) and six longer (3.20 Å) Ho(1)-Co(2) bond lengths. In the second Ho site, Ho(2) is bonded in a 20-coordinate geometry to six equivalent Co(1), six equivalent Co(2), two equivalent Ni(1), and six equivalent Ni(2) atoms. All Ho(2)-Co(1) bond lengths are 3.01 Å. All Ho(2)-Co(2) bond lengths are 3.05 Å. Both Ho(2)-Ni(1) bond lengths are 2.80 Å. All Ho(2)-Ni(2) bond lengths are 3.12 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Ho(1), one Ho(2), two equivalent Co(1), four equivalent Co(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form distorted CoHo2Co6Ni4 cuboctahedra that share corners with four equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, corners with eight equivalent Co(2)Ho3Co6Ni3 cuboctahedra, corners with twelve equivalent Co(1)Ho2Co6Ni4 cuboctahedra, an edgeedge with one Co(1)Ho2Co6Ni4 cuboctahedra, edges with two equivalent Co(2)Ho3Co6Ni3 cuboctahedra, edges with two equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, faces with four equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, faces with seven equivalent Co(1)Ho2Co6Ni4 cuboctahedra, and faces with ten equivalent Co(2)Ho3Co6Ni3 cuboctahedra. There is one shorter (2.30 Å) and one longer (2.46 Å) Co(1)-Co(1) bond length. There are two shorter (2.51 Å) and two longer (2.53 Å) Co(1)-Co(2) bond lengths. Both Co(1)-Ni(1) bond lengths are 2.67 Å. Both Co(1)-Ni(2) bond lengths are 2.38 Å. In the second Co site, Co(2) is bonded to one Ho(2), two equivalent Ho(1), two equivalent Co(2), four equivalent Co(1), one Ni(1), and two equivalent Ni(2) atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with five equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, corners with eight equivalent Co(1)Ho2Co6Ni4 cuboctahedra, corners with ten equivalent Co(2)Ho3Co6Ni3 cuboctahedra, edges with two equivalent Co(1)Ho2Co6Ni4 cuboctahedra, edges with three equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, edges with five equivalent Co(2)Ho3Co6Ni3 cuboctahedra, faces with two equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, faces with eight equivalent Co(2)Ho3Co6Ni3 cuboctahedra, and faces with ten equivalent Co(1)Ho2Co6Ni4 cuboctahedra. Both Co(2)-Co(2) bond lengths are 2.36 Å. The Co(2)-Ni(1) bond length is 2.65 Å. Both Co(2)-Ni(2) bond lengths are 2.43 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to two equivalent Ho(2), four equivalent Co(1), four equivalent Co(2), and two equivalent Ni(1) atoms to form NiHo2Co8Ni2 cuboctahedra that share corners with four equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, corners with eight equivalent Co(1)Ho2Co6Ni4 cuboctahedra, corners with ten equivalent Co(2)Ho3Co6Ni3 cuboctahedra, edges with four equivalent Co(1)Ho2Co6Ni4 cuboctahedra, edges with six equivalent Co(2)Ho3Co6Ni3 cuboctahedra, faces with four equivalent Co(2)Ho3Co6Ni3 cuboctahedra, faces with six equivalent Ni(2)Ho2Co8Ni2 cuboctahedra, and faces with eight equivalent Co(1)Ho2Co6Ni4 cuboctahedra. Both Ni(2)-Ni(1) bond lengths are 2.52 Å. In the second Ni site, Ni(1) is bonded in a 14-coordinate geometry to one Ho(2), three equivalent Co(2), six equivalent Co(1), one Ni(1), and three equivalent Ni(2) atoms. The Ni(1)-Ni(1) bond length is 2.42 Å.

[CIF] data_Ho2Co12Ni5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.293 _cell_length_b 8.293 _cell_length_c 8.018 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Co12Ni5 _chemical_formula_sum 'Ho4 Co24 Ni10' _cell_volume 477.623 _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 Ho Ho0 1 0.000 0.000 0.250 1.0 Ho Ho1 1 0.000 0.000 0.750 1.0 Ho Ho2 1 0.333 0.667 0.750 1.0 Ho Ho3 1 0.667 0.333 0.250 1.0 Co Co4 1 0.327 0.377 0.250 1.0 Co Co5 1 0.623 0.950 0.250 1.0 Co Co6 1 0.050 0.673 0.250 1.0 Co Co7 1 0.623 0.673 0.250 1.0 Co Co8 1 0.050 0.377 0.250 1.0 Co Co9 1 0.327 0.950 0.250 1.0 Co Co10 1 0.673 0.623 0.750 1.0 Co Co11 1 0.377 0.050 0.750 1.0 Co Co12 1 0.950 0.327 0.750 1.0 Co Co13 1 0.377 0.327 0.750 1.0 Co Co14 1 0.950 0.623 0.750 1.0 Co Co15 1 0.673 0.050 0.750 1.0 Co Co16 1 0.162 0.838 0.524 1.0 Co Co17 1 0.162 0.324 0.524 1.0 Co Co18 1 0.676 0.838 0.524 1.0 Co Co19 1 0.838 0.162 0.476 1.0 Co Co20 1 0.838 0.676 0.476 1.0 Co Co21 1 0.324 0.162 0.476 1.0 Co Co22 1 0.838 0.162 0.024 1.0 Co Co23 1 0.838 0.676 0.024 1.0 Co Co24 1 0.324 0.162 0.024 1.0 Co Co25 1 0.162 0.838 0.976 1.0 Co Co26 1 0.162 0.324 0.976 1.0 Co Co27 1 0.676 0.838 0.976 1.0 Ni Ni28 1 0.333 0.667 0.401 1.0 Ni Ni29 1 0.667 0.333 0.599 1.0 Ni Ni30 1 0.667 0.333 0.901 1.0 Ni Ni31 1 0.333 0.667 0.099 1.0 Ni Ni32 1 0.500 0.500 0.500 1.0 Ni Ni33 1 0.500 0.000 0.500 1.0 Ni Ni34 1 0.000 0.500 0.500 1.0 Ni Ni35 1 0.500 0.500 0.000 1.0 Ni Ni36 1 0.500 0.000 0.000 1.0 Ni Ni37 1 0.000 0.500 0.000 1.0 [/CIF]

BaEuLaSbO6

P-1

triclinic

BaEuLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Eu(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LaO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. In the second La site, La(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LaO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent La(2)O6 octahedra and corners with four equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent La(1)O6 octahedra and corners with four equivalent La(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Eu(1), one La(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Eu(1), one La(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Eu(1), one La(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Eu(1), one La(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Eu(1), one La(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1), one Eu(1), one La(1), and one Sb(2) atom.

BaEuLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.89 Å. The Ba(1)-O(4) bond length is 2.95 Å. There is one shorter (2.73 Å) and one longer (2.99 Å) Ba(1)-O(2) bond length. There is one shorter (2.69 Å) and one longer (3.08 Å) Ba(1)-O(3) bond length. There is one shorter (2.94 Å) and one longer (3.31 Å) Ba(1)-O(5) bond length. There is one shorter (2.73 Å) and one longer (3.41 Å) Ba(1)-O(6) bond length. Eu(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Eu(1)-O(2) bond length is 2.95 Å. The Eu(1)-O(3) bond length is 2.90 Å. The Eu(1)-O(5) bond length is 2.53 Å. The Eu(1)-O(6) bond length is 2.59 Å. There is one shorter (2.61 Å) and one longer (3.19 Å) Eu(1)-O(1) bond length. There is one shorter (2.60 Å) and one longer (3.03 Å) Eu(1)-O(4) bond length. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LaO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. Both La(1)-O(1) bond lengths are 2.41 Å. Both La(1)-O(3) bond lengths are 2.37 Å. Both La(1)-O(6) bond lengths are 2.39 Å. In the second La site, La(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LaO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. Both La(2)-O(2) bond lengths are 2.35 Å. Both La(2)-O(4) bond lengths are 2.41 Å. Both La(2)-O(5) bond lengths are 2.42 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent La(2)O6 octahedra and corners with four equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. Both Sb(1)-O(1) bond lengths are 2.04 Å. Both Sb(1)-O(3) bond lengths are 2.03 Å. Both Sb(1)-O(5) bond lengths are 2.05 Å. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent La(1)O6 octahedra and corners with four equivalent La(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-30°. Both Sb(2)-O(2) bond lengths are 2.02 Å. Both Sb(2)-O(4) bond lengths are 2.05 Å. Both Sb(2)-O(6) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Eu(1), one La(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Eu(1), one La(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Eu(1), one La(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Eu(1), one La(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Eu(1), one La(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1), one Eu(1), one La(1), and one Sb(2) atom.

[CIF] data_BaLaEuSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.067 _cell_length_b 6.117 _cell_length_c 8.623 _cell_angle_alpha 90.392 _cell_angle_beta 90.465 _cell_angle_gamma 90.057 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaEuSbO6 _chemical_formula_sum 'Ba2 La2 Eu2 Sb2 O12' _cell_volume 320.003 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.506 0.527 0.250 1.0 Ba Ba1 1 0.494 0.473 0.750 1.0 La La2 1 0.000 0.500 0.000 1.0 La La3 1 0.500 0.000 0.500 1.0 Eu Eu4 1 0.991 0.037 0.253 1.0 Eu Eu5 1 0.009 0.963 0.747 1.0 Sb Sb6 1 0.500 0.000 0.000 1.0 Sb Sb7 1 0.000 0.500 0.500 1.0 O O8 1 0.237 0.194 0.947 1.0 O O9 1 0.266 0.697 0.528 1.0 O O10 1 0.763 0.806 0.053 1.0 O O11 1 0.734 0.303 0.472 1.0 O O12 1 0.303 0.738 0.959 1.0 O O13 1 0.185 0.228 0.549 1.0 O O14 1 0.697 0.262 0.041 1.0 O O15 1 0.815 0.772 0.451 1.0 O O16 1 0.403 0.995 0.228 1.0 O O17 1 0.063 0.454 0.271 1.0 O O18 1 0.597 0.005 0.772 1.0 O O19 1 0.937 0.546 0.729 1.0 [/CIF]

Cu4O3

P4/nmm

tetragonal

Cu4O3 crystallizes in the tetragonal P4/nmm space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cu(4) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids. In the second O site, O(2) is bonded to one Cu(1) and four equivalent Cu(3) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids.

Cu4O3 crystallizes in the tetragonal P4/nmm space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. The Cu(1)-O(2) bond length is 2.40 Å. All Cu(1)-O(1) bond lengths are 2.05 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. Both Cu(2)-O(1) bond lengths are 1.90 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(3)-O(2) bond lengths are 2.03 Å. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(4)-O(1) bond lengths are 2.02 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cu(4) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids. In the second O site, O(2) is bonded to one Cu(1) and four equivalent Cu(3) atoms to form a mixture of corner and edge-sharing OCu5 square pyramids.

[CIF] data_Cu4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.048 _cell_length_b 4.048 _cell_length_c 9.386 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu4O3 _chemical_formula_sum 'Cu8 O6' _cell_volume 153.840 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.000 0.500 0.763 1.0 Cu Cu1 1 0.500 0.000 0.237 1.0 Cu Cu2 1 0.000 0.000 0.000 1.0 Cu Cu3 1 0.000 0.000 0.500 1.0 Cu Cu4 1 0.500 0.000 0.796 1.0 Cu Cu5 1 0.000 0.500 0.204 1.0 Cu Cu6 1 0.500 0.500 0.000 1.0 Cu Cu7 1 0.500 0.500 0.500 1.0 O O8 1 0.000 0.000 0.203 1.0 O O9 1 0.000 0.000 0.797 1.0 O O10 1 0.000 0.500 0.508 1.0 O O11 1 0.500 0.000 0.492 1.0 O O12 1 0.500 0.500 0.203 1.0 O O13 1 0.500 0.500 0.797 1.0 [/CIF]