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LiFe(PO3)4

C2/c

monoclinic

LiFe(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-40°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom.

LiFe(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Li(1)-O(2) bond lengths are 1.88 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(3) bond lengths are 2.11 Å. Both Fe(1)-O(4) bond lengths are 1.98 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The P(1)-O(2) bond length is 1.47 Å. The P(1)-O(4) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.63 Å. The P(1)-O(6) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-40°. The P(2)-O(1) bond length is 1.50 Å. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.60 Å. The P(2)-O(6) bond length is 1.59 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom.

[CIF] data_LiFe(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.010 _cell_length_b 7.010 _cell_length_c 9.617 _cell_angle_alpha 88.833 _cell_angle_beta 88.833 _cell_angle_gamma 109.491 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe(PO3)4 _chemical_formula_sum 'Li2 Fe2 P8 O24' _cell_volume 445.183 _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 0.834 0.166 0.250 1.0 Li Li1 1 0.166 0.834 0.750 1.0 Fe Fe2 1 0.885 0.115 0.750 1.0 Fe Fe3 1 0.115 0.885 0.250 1.0 P P4 1 0.730 0.377 0.967 1.0 P P5 1 0.623 0.270 0.533 1.0 P P6 1 0.721 0.799 0.028 1.0 P P7 1 0.377 0.730 0.467 1.0 P P8 1 0.270 0.623 0.033 1.0 P P9 1 0.799 0.721 0.528 1.0 P P10 1 0.201 0.279 0.472 1.0 P P11 1 0.279 0.201 0.972 1.0 O O12 1 0.936 0.719 0.406 1.0 O O13 1 0.270 0.715 0.894 1.0 O O14 1 0.730 0.285 0.106 1.0 O O15 1 0.853 0.894 0.149 1.0 O O16 1 0.352 0.869 0.351 1.0 O O17 1 0.281 0.064 0.094 1.0 O O18 1 0.285 0.730 0.606 1.0 O O19 1 0.498 0.691 0.093 1.0 O O20 1 0.309 0.502 0.407 1.0 O O21 1 0.380 0.213 0.532 1.0 O O22 1 0.691 0.498 0.593 1.0 O O23 1 0.131 0.648 0.149 1.0 O O24 1 0.147 0.106 0.851 1.0 O O25 1 0.869 0.352 0.851 1.0 O O26 1 0.894 0.853 0.649 1.0 O O27 1 0.620 0.787 0.468 1.0 O O28 1 0.787 0.620 0.968 1.0 O O29 1 0.106 0.147 0.351 1.0 O O30 1 0.502 0.309 0.907 1.0 O O31 1 0.715 0.270 0.394 1.0 O O32 1 0.213 0.380 0.032 1.0 O O33 1 0.719 0.936 0.906 1.0 O O34 1 0.648 0.131 0.649 1.0 O O35 1 0.064 0.281 0.594 1.0 [/CIF]

SrVWO6Sn

F-43m

cubic

SrVWO6Sn crystallizes in the cubic F-43m space group. The structure consists of four 7440-31-5 atoms inside a SrVWO6 framework. In the SrVWO6 framework, Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one V(1), and one W(1) atom.

SrVWO6Sn crystallizes in the cubic F-43m space group. The structure consists of four 7440-31-5 atoms inside a SrVWO6 framework. In the SrVWO6 framework, Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.86 Å. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All V(1)-O(1) bond lengths are 2.09 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 1.96 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one V(1), and one W(1) atom.

[CIF] data_SrVSnWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.717 _cell_length_b 5.717 _cell_length_c 5.717 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrVSnWO6 _chemical_formula_sum 'Sr1 V1 Sn1 W1 O6' _cell_volume 132.152 _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 0.750 0.750 0.750 1.0 V V1 1 0.000 0.000 0.000 1.0 Sn Sn2 1 0.250 0.250 0.250 1.0 W W3 1 0.500 0.500 0.500 1.0 O O4 1 0.742 0.258 0.258 1.0 O O5 1 0.258 0.742 0.742 1.0 O O6 1 0.742 0.258 0.742 1.0 O O7 1 0.258 0.742 0.258 1.0 O O8 1 0.742 0.742 0.258 1.0 O O9 1 0.258 0.258 0.742 1.0 [/CIF]

Mg6LaSi

Amm2

orthorhombic

Mg6LaSi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 1-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and one Si(1) atom. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), two equivalent La(1), and two equivalent Si(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent La(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Si(1) atoms. La(1) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(2), and two equivalent Si(1) atoms. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent La(1) atoms.

Mg6LaSi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 1-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and one Si(1) atom. Both Mg(1)-Mg(2) bond lengths are 3.03 Å. Both Mg(1)-Mg(3) bond lengths are 3.06 Å. The Mg(1)-Si(1) bond length is 2.94 Å. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), two equivalent La(1), and two equivalent Si(1) atoms. The Mg(2)-Mg(3) bond length is 3.20 Å. The Mg(2)-Mg(4) bond length is 3.21 Å. There is one shorter (2.94 Å) and one longer (2.98 Å) Mg(2)-Mg(2) bond length. Both Mg(2)-La(1) bond lengths are 3.32 Å. Both Mg(2)-Si(1) bond lengths are 2.95 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent La(1) atoms. Both Mg(3)-Mg(4) bond lengths are 3.13 Å. Both Mg(3)-La(1) bond lengths are 3.30 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Si(1) atoms. Both Mg(4)-Si(1) bond lengths are 3.23 Å. La(1) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(2), and two equivalent Si(1) atoms. Both La(1)-Si(1) bond lengths are 3.10 Å. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent La(1) atoms.

[CIF] data_LaMg6Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.351 _cell_length_b 7.351 _cell_length_c 4.900 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 132.577 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg6Si _chemical_formula_sum 'La1 Mg6 Si1' _cell_volume 194.990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.803 0.197 0.500 1.0 Mg Mg1 1 0.306 0.187 0.500 1.0 Mg Mg2 1 0.813 0.694 0.500 1.0 Mg Mg3 1 0.179 0.324 0.000 1.0 Mg Mg4 1 0.676 0.821 0.000 1.0 Mg Mg5 1 0.638 0.362 0.000 1.0 Mg Mg6 1 0.215 0.785 0.000 1.0 Si Si7 1 0.371 0.629 0.500 1.0 [/CIF]

Mg6HfSbO8

P4/mmm

tetragonal

Mg6HfSbO8 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO5 square pyramids that share corners with two equivalent Hf(1)O6 octahedra, corners with five equivalent Mg(3)O5 square pyramids, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O5 square pyramids. The corner-sharing octahedral tilt angles are 81°. Hf(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form HfO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Hf(1)O6 octahedra, and corners with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. Sb(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with five equivalent O(1)Mg5 square pyramids, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Hf(1) atom to form distorted OHfMg5 octahedra that share corners with six equivalent O(2)HfMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-18°. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Hf(1) and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedra are not tilted.

Mg6HfSbO8 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 1.97 Å. All Mg(1)-O(4) bond lengths are 2.18 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.55 Å. All Mg(2)-O(4) bond lengths are 2.18 Å. In the third Mg site, Mg(3) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO5 square pyramids that share corners with two equivalent Hf(1)O6 octahedra, corners with five equivalent Mg(3)O5 square pyramids, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O5 square pyramids. The corner-sharing octahedral tilt angles are 81°. The Mg(3)-O(4) bond length is 2.19 Å. Both Mg(3)-O(1) bond lengths are 2.19 Å. Both Mg(3)-O(2) bond lengths are 2.21 Å. Hf(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form HfO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Hf(1)O6 octahedra, and corners with eight equivalent Mg(3)O5 square pyramids. The corner-sharing octahedra are not tilted. Both Hf(1)-O(2) bond lengths are 2.43 Å. All Hf(1)-O(3) bond lengths are 2.18 Å. Sb(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. All Sb(1)-O(3) bond lengths are 2.18 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with five equivalent O(1)Mg5 square pyramids, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Hf(1) atom to form distorted OHfMg5 octahedra that share corners with six equivalent O(2)HfMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-18°. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Hf(1) and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)Mg5 square pyramids. The corner-sharing octahedra are not tilted.

[CIF] data_HfMg6SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.950 _cell_length_b 4.359 _cell_length_c 4.359 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg6SbO8 _chemical_formula_sum 'Hf1 Mg6 Sb1 O8' _cell_volume 189.071 _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 0.500 0.500 1.0 Mg Mg1 1 0.500 0.000 0.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.280 0.000 0.500 1.0 Mg Mg4 1 0.720 0.000 0.500 1.0 Mg Mg5 1 0.280 0.500 0.000 1.0 Mg Mg6 1 0.720 0.500 0.000 1.0 Sb Sb7 1 0.000 0.000 0.000 1.0 O O8 1 0.302 0.000 0.000 1.0 O O9 1 0.698 0.000 0.000 1.0 O O10 1 0.244 0.500 0.500 1.0 O O11 1 0.756 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

(US)2As

P4/mmm

tetragonal

(US)2As is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one 7440-38-2 atom and two US clusters. In each US cluster, U(1) is bonded in a single-bond geometry to one S(1) atom. S(1) is bonded in a single-bond geometry to one U(1) atom.

(US)2As is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one 7440-38-2 atom and two US clusters. In each US cluster, U(1) is bonded in a single-bond geometry to one S(1) atom. The U(1)-S(1) bond length is 2.30 Å. S(1) is bonded in a single-bond geometry to one U(1) atom.

[CIF] data_U2AsS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.190 _cell_length_b 8.190 _cell_length_c 29.033 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2AsS2 _chemical_formula_sum 'U2 As1 S2' _cell_volume 1947.604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.000 0.286 1.0 U U1 1 0.000 0.000 0.714 1.0 As As2 1 0.000 0.000 0.000 1.0 S S3 1 0.000 0.000 0.634 1.0 S S4 1 0.000 0.000 0.366 1.0 [/CIF]

DyNiSn

Pnma

orthorhombic

DyNiSn crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 12-coordinate geometry to six equivalent Ni(1) and six equivalent Sn(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1) and four equivalent Ni(1) atoms.

DyNiSn crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 12-coordinate geometry to six equivalent Ni(1) and six equivalent Sn(1) atoms. There are a spread of Dy(1)-Ni(1) bond distances ranging from 2.98-3.29 Å. There are two shorter (3.10 Å) and four longer (3.19 Å) Dy(1)-Sn(1) bond lengths. Ni(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1) and four equivalent Sn(1) atoms. There are a spread of Ni(1)-Sn(1) bond distances ranging from 2.58-2.77 Å. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Dy(1) and four equivalent Ni(1) atoms.

[CIF] data_DyNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.446 _cell_length_b 7.100 _cell_length_c 7.631 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyNiSn _chemical_formula_sum 'Dy4 Ni4 Sn4' _cell_volume 240.906 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.750 0.013 0.702 1.0 Dy Dy1 1 0.250 0.987 0.298 1.0 Dy Dy2 1 0.750 0.513 0.798 1.0 Dy Dy3 1 0.250 0.487 0.202 1.0 Ni Ni4 1 0.750 0.799 0.085 1.0 Ni Ni5 1 0.250 0.201 0.915 1.0 Ni Ni6 1 0.750 0.299 0.415 1.0 Ni Ni7 1 0.250 0.701 0.585 1.0 Sn Sn8 1 0.750 0.689 0.413 1.0 Sn Sn9 1 0.250 0.311 0.587 1.0 Sn Sn10 1 0.750 0.189 0.087 1.0 Sn Sn11 1 0.250 0.811 0.913 1.0 [/CIF]

Sr3TaCoO7

I4_1cd

tetragonal

Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4_1cd space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(5) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(4) atoms. Ta(1) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Co(1) is bonded to one O(1), one O(3), and four equivalent O(4) atoms to form distorted CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), four equivalent Sr(3), and one Co(1) atom to form distorted OSr5Co octahedra that share corners with four equivalent O(1)Sr5Co octahedra, corners with eight equivalent O(4)Sr4Co2 octahedra, edges with four equivalent O(1)Sr5Co octahedra, edges with four equivalent O(2)Sr5Ta octahedra, and faces with four equivalent O(4)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the second O site, O(2) is bonded to one Sr(3), four equivalent Sr(2), and one Ta(1) atom to form OSr5Ta octahedra that share corners with four equivalent O(4)Sr4Co2 octahedra, corners with four equivalent O(2)Sr5Ta octahedra, edges with four equivalent O(1)Sr5Co octahedra, and edges with four equivalent O(2)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent O(4)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Ta octahedra, corners with four equivalent O(1)Sr5Co octahedra, edges with two equivalent O(4)Sr4Co2 octahedra, faces with two equivalent O(1)Sr5Co octahedra, and faces with four equivalent O(4)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(2) and two equivalent Ta(1) atoms.

Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4_1cd space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. All Sr(1)-O(3) bond lengths are 2.86 Å. All Sr(1)-O(4) bond lengths are 2.59 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(5) atoms. The Sr(2)-O(1) bond length is 2.35 Å. All Sr(2)-O(2) bond lengths are 2.80 Å. All Sr(2)-O(5) bond lengths are 2.77 Å. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(4) atoms. The Sr(3)-O(2) bond length is 2.65 Å. All Sr(3)-O(1) bond lengths are 2.82 Å. All Sr(3)-O(4) bond lengths are 2.71 Å. Ta(1) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form TaO6 octahedra that share a cornercorner with one Co(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Ta(1)-O(2) bond length is 2.08 Å. The Ta(1)-O(3) bond length is 1.92 Å. All Ta(1)-O(5) bond lengths are 1.98 Å. Co(1) is bonded to one O(1), one O(3), and four equivalent O(4) atoms to form distorted CoO6 octahedra that share a cornercorner with one Ta(1)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Co(1)-O(1) bond length is 2.00 Å. The Co(1)-O(3) bond length is 2.43 Å. There are two shorter (1.89 Å) and two longer (2.09 Å) Co(1)-O(4) bond lengths. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), four equivalent Sr(3), and one Co(1) atom to form distorted OSr5Co octahedra that share corners with four equivalent O(1)Sr5Co octahedra, corners with eight equivalent O(4)Sr4Co2 octahedra, edges with four equivalent O(1)Sr5Co octahedra, edges with four equivalent O(2)Sr5Ta octahedra, and faces with four equivalent O(4)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the second O site, O(2) is bonded to one Sr(3), four equivalent Sr(2), and one Ta(1) atom to form OSr5Ta octahedra that share corners with four equivalent O(4)Sr4Co2 octahedra, corners with four equivalent O(2)Sr5Ta octahedra, edges with four equivalent O(1)Sr5Co octahedra, and edges with four equivalent O(2)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 2-47°. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent O(4)Sr4Co2 octahedra, corners with two equivalent O(2)Sr5Ta octahedra, corners with four equivalent O(1)Sr5Co octahedra, edges with two equivalent O(4)Sr4Co2 octahedra, faces with two equivalent O(1)Sr5Co octahedra, and faces with four equivalent O(4)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(2) and two equivalent Ta(1) atoms.

[CIF] data_Sr3TaCoO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.600 _cell_length_b 5.600 _cell_length_c 21.829 _cell_angle_alpha 97.370 _cell_angle_beta 82.630 _cell_angle_gamma 90.007 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3TaCoO7 _chemical_formula_sum 'Sr12 Ta4 Co4 O28' _cell_volume 673.114 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.509 0.991 0.982 1.0 Sr Sr1 1 0.259 0.741 0.482 1.0 Sr Sr2 1 0.009 0.491 0.982 1.0 Sr Sr3 1 0.759 0.241 0.482 1.0 Sr Sr4 1 0.654 0.346 0.692 1.0 Sr Sr5 1 0.404 0.096 0.192 1.0 Sr Sr6 1 0.154 0.846 0.692 1.0 Sr Sr7 1 0.904 0.596 0.192 1.0 Sr Sr8 1 0.591 0.909 0.818 1.0 Sr Sr9 1 0.341 0.659 0.318 1.0 Sr Sr10 1 0.091 0.409 0.818 1.0 Sr Sr11 1 0.841 0.159 0.318 1.0 Ta Ta12 1 0.701 0.799 0.597 1.0 Ta Ta13 1 0.451 0.549 0.098 1.0 Ta Ta14 1 0.201 0.299 0.597 1.0 Ta Ta15 1 0.951 0.049 0.098 1.0 Co Co16 1 0.303 0.197 0.395 1.0 Co Co17 1 0.053 0.947 0.895 1.0 Co Co18 1 0.553 0.447 0.895 1.0 Co Co19 1 0.803 0.697 0.395 1.0 O O20 1 0.599 0.401 0.802 1.0 O O21 1 0.349 0.151 0.302 1.0 O O22 1 0.099 0.901 0.802 1.0 O O23 1 0.849 0.651 0.302 1.0 O O24 1 0.653 0.847 0.694 1.0 O O25 1 0.403 0.597 0.194 1.0 O O26 1 0.153 0.347 0.694 1.0 O O27 1 0.903 0.097 0.194 1.0 O O28 1 0.746 0.754 0.508 1.0 O O29 1 0.496 0.504 0.008 1.0 O O30 1 0.246 0.254 0.508 1.0 O O31 1 0.996 0.004 0.008 1.0 O O32 1 0.311 0.215 0.904 1.0 O O33 1 0.035 0.939 0.404 1.0 O O34 1 0.785 0.689 0.904 1.0 O O35 1 0.561 0.465 0.404 1.0 O O36 1 0.811 0.189 0.904 1.0 O O37 1 0.535 0.965 0.404 1.0 O O38 1 0.285 0.715 0.904 1.0 O O39 1 0.061 0.439 0.404 1.0 O O40 1 0.949 0.051 0.602 1.0 O O41 1 0.699 0.801 0.102 1.0 O O42 1 0.449 0.551 0.602 1.0 O O43 1 0.199 0.301 0.102 1.0 O O44 1 0.449 0.051 0.602 1.0 O O45 1 0.199 0.801 0.102 1.0 O O46 1 0.949 0.551 0.602 1.0 O O47 1 0.699 0.301 0.102 1.0 [/CIF]

NdZnAsO

P4/nmm

tetragonal

NdZnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Nd(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. Zn(1) is bonded to four equivalent As(1) atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Zn(1) atoms. O(1) is bonded to four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

NdZnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Nd(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. All Nd(1)-As(1) bond lengths are 3.36 Å. All Nd(1)-O(1) bond lengths are 2.34 Å. Zn(1) is bonded to four equivalent As(1) atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. All Zn(1)-As(1) bond lengths are 2.55 Å. As(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Zn(1) atoms. O(1) is bonded to four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

[CIF] data_NdZnAsO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.036 _cell_length_b 4.036 _cell_length_c 9.033 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdZnAsO _chemical_formula_sum 'Nd2 Zn2 As2 O2' _cell_volume 147.163 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.000 0.500 0.869 1.0 Nd Nd1 1 0.500 0.000 0.131 1.0 Zn Zn2 1 0.000 0.000 0.500 1.0 Zn Zn3 1 0.500 0.500 0.500 1.0 As As4 1 0.500 0.000 0.673 1.0 As As5 1 0.000 0.500 0.327 1.0 O O6 1 0.500 0.500 0.000 1.0 O O7 1 0.000 0.000 0.000 1.0 [/CIF]

Mg2P

C2/m

monoclinic

Mg2P crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MgP4 trigonal pyramids. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. P(1) is bonded in a 8-coordinate geometry to four equivalent Mg(1) and four equivalent Mg(2) atoms.

Mg2P crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MgP4 trigonal pyramids. There are a spread of Mg(1)-P(1) bond distances ranging from 2.58-2.83 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are two shorter (2.81 Å) and two longer (2.84 Å) Mg(2)-P(1) bond lengths. P(1) is bonded in a 8-coordinate geometry to four equivalent Mg(1) and four equivalent Mg(2) atoms.

[CIF] data_Mg2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.744 _cell_length_b 6.634 _cell_length_c 5.466 _cell_angle_alpha 65.912 _cell_angle_beta 90.000 _cell_angle_gamma 106.392 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2P _chemical_formula_sum 'Mg4 P2' _cell_volume 117.893 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.324 0.648 0.400 1.0 Mg Mg1 1 0.030 0.059 0.450 1.0 Mg Mg2 1 0.026 0.052 0.939 1.0 Mg Mg3 1 0.732 0.463 0.989 1.0 P P4 1 0.670 0.341 0.552 1.0 P P5 1 0.385 0.770 0.837 1.0 [/CIF]

Mg3ZnO4

Cmmm

orthorhombic

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(2), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with eight equivalent O(2)Mg4Zn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with six equivalent O(2)Mg4Zn2 octahedra, edges with four equivalent O(2)Mg4Zn2 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted.

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Mg(1)-O(1) bond lengths are 2.11 Å. All Mg(1)-O(2) bond lengths are 2.11 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Mg(2)-O(2) bond lengths are 2.14 Å. All Mg(2)-O(1) bond lengths are 2.14 Å. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Zn(1)-O(1) bond lengths are 2.17 Å. All Zn(1)-O(2) bond lengths are 2.16 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(2), and one Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with eight equivalent O(2)Mg4Zn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with six equivalent O(2)Mg4Zn2 octahedra, edges with four equivalent O(2)Mg4Zn2 octahedra, and edges with eight equivalent O(1)Mg5Zn octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg3ZnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.237 _cell_length_b 5.237 _cell_length_c 3.028 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 109.491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3ZnO4 _chemical_formula_sum 'Mg3 Zn1 O4' _cell_volume 78.297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.000 1.0 Mg Mg1 1 0.000 0.500 0.500 1.0 Mg Mg2 1 0.500 0.000 0.500 1.0 Zn Zn3 1 0.000 0.000 0.000 1.0 O O4 1 0.253 0.747 0.000 1.0 O O5 1 0.744 0.744 0.500 1.0 O O6 1 0.256 0.256 0.500 1.0 O O7 1 0.747 0.253 0.000 1.0 [/CIF]

Lu7(RhTe)2

Imm2

orthorhombic

Lu7(RhTe)2 crystallizes in the orthorhombic Imm2 space group. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 5-coordinate geometry to two equivalent Rh(1), one Te(2), and two equivalent Te(1) atoms. In the second Lu site, Lu(2) is bonded in a 4-coordinate geometry to three equivalent Rh(1) and one Te(1) atom. In the third Lu site, Lu(3) is bonded in a 4-coordinate geometry to two equivalent Rh(1) and two equivalent Te(2) atoms. In the fourth Lu site, Lu(4) is bonded in a 3-coordinate geometry to one Te(2) and two equivalent Te(1) atoms. Rh(1) is bonded in a 7-coordinate geometry to two equivalent Lu(1), two equivalent Lu(3), and three equivalent Lu(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Lu(2), two equivalent Lu(4), and four equivalent Lu(1) atoms. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to one Lu(4), two equivalent Lu(1), and four equivalent Lu(3) atoms.

Lu7(RhTe)2 crystallizes in the orthorhombic Imm2 space group. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 5-coordinate geometry to two equivalent Rh(1), one Te(2), and two equivalent Te(1) atoms. Both Lu(1)-Rh(1) bond lengths are 2.79 Å. The Lu(1)-Te(2) bond length is 3.08 Å. Both Lu(1)-Te(1) bond lengths are 3.14 Å. In the second Lu site, Lu(2) is bonded in a 4-coordinate geometry to three equivalent Rh(1) and one Te(1) atom. There are two shorter (2.79 Å) and one longer (3.10 Å) Lu(2)-Rh(1) bond length. The Lu(2)-Te(1) bond length is 3.13 Å. In the third Lu site, Lu(3) is bonded in a 4-coordinate geometry to two equivalent Rh(1) and two equivalent Te(2) atoms. Both Lu(3)-Rh(1) bond lengths are 2.82 Å. Both Lu(3)-Te(2) bond lengths are 3.13 Å. In the fourth Lu site, Lu(4) is bonded in a 3-coordinate geometry to one Te(2) and two equivalent Te(1) atoms. The Lu(4)-Te(2) bond length is 3.17 Å. Both Lu(4)-Te(1) bond lengths are 3.16 Å. Rh(1) is bonded in a 7-coordinate geometry to two equivalent Lu(1), two equivalent Lu(3), and three equivalent Lu(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Lu(2), two equivalent Lu(4), and four equivalent Lu(1) atoms. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to one Lu(4), two equivalent Lu(1), and four equivalent Lu(3) atoms.

[CIF] data_Lu7(TeRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.232 _cell_length_b 9.232 _cell_length_c 9.232 _cell_angle_alpha 155.911 _cell_angle_beta 118.876 _cell_angle_gamma 66.683 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu7(TeRh)2 _chemical_formula_sum 'Lu7 Te2 Rh2' _cell_volume 278.967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.547 0.132 0.414 1.0 Lu Lu1 1 0.282 0.868 0.414 1.0 Lu Lu2 1 0.940 0.316 0.624 1.0 Lu Lu3 1 0.309 0.684 0.624 1.0 Lu Lu4 1 0.621 0.354 0.267 1.0 Lu Lu5 1 0.913 0.646 0.267 1.0 Lu Lu6 1 0.998 0.000 0.998 1.0 Te Te7 1 0.265 0.500 0.765 1.0 Te Te8 1 0.660 0.000 0.660 1.0 Rh Rh9 1 0.165 0.237 0.928 1.0 Rh Rh10 1 0.691 0.763 0.928 1.0 [/CIF]

LiPr2Zn2(PO)2

R3m

trigonal

LiPr2Zn2(PO)2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one Zn(2), three equivalent P(1), and one O(1) atom. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 4-coordinate geometry to three equivalent P(2), one O(1), and three equivalent O(2) atoms. In the second Pr site, Pr(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing PrO4 trigonal pyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one P(1) and three equivalent P(2) atoms to form distorted corner-sharing ZnP4 tetrahedra. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one Li(1), one P(2), and three equivalent P(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), one Zn(1), and three equivalent Zn(2) atoms. In the second P site, P(2) is bonded in a 7-coordinate geometry to three equivalent Pr(1), one Zn(2), and three equivalent Zn(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Pr(1), and three equivalent Pr(2) atoms to form distorted OLiPr4 trigonal bipyramids that share corners with six equivalent O(1)LiPr4 trigonal bipyramids and edges with three equivalent O(2)Pr4 tetrahedra. In the second O site, O(2) is bonded to one Pr(2) and three equivalent Pr(1) atoms to form OPr4 tetrahedra that share corners with six equivalent O(2)Pr4 tetrahedra and edges with three equivalent O(1)LiPr4 trigonal bipyramids.

LiPr2Zn2(PO)2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one Zn(2), three equivalent P(1), and one O(1) atom. The Li(1)-Zn(2) bond length is 2.21 Å. All Li(1)-P(1) bond lengths are 2.61 Å. The Li(1)-O(1) bond length is 1.90 Å. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 4-coordinate geometry to three equivalent P(2), one O(1), and three equivalent O(2) atoms. All Pr(1)-P(2) bond lengths are 3.12 Å. The Pr(1)-O(1) bond length is 2.66 Å. All Pr(1)-O(2) bond lengths are 2.44 Å. In the second Pr site, Pr(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing PrO4 trigonal pyramids. The Pr(2)-O(2) bond length is 2.26 Å. All Pr(2)-O(1) bond lengths are 2.38 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one P(1) and three equivalent P(2) atoms to form distorted corner-sharing ZnP4 tetrahedra. The Zn(1)-P(1) bond length is 2.81 Å. All Zn(1)-P(2) bond lengths are 2.46 Å. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one Li(1), one P(2), and three equivalent P(1) atoms. The Zn(2)-P(2) bond length is 2.35 Å. All Zn(2)-P(1) bond lengths are 2.63 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), one Zn(1), and three equivalent Zn(2) atoms. In the second P site, P(2) is bonded in a 7-coordinate geometry to three equivalent Pr(1), one Zn(2), and three equivalent Zn(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Pr(1), and three equivalent Pr(2) atoms to form distorted OLiPr4 trigonal bipyramids that share corners with six equivalent O(1)LiPr4 trigonal bipyramids and edges with three equivalent O(2)Pr4 tetrahedra. In the second O site, O(2) is bonded to one Pr(2) and three equivalent Pr(1) atoms to form OPr4 tetrahedra that share corners with six equivalent O(2)Pr4 tetrahedra and edges with three equivalent O(1)LiPr4 trigonal bipyramids.

[CIF] data_LiPr2Zn2(PO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.395 _cell_length_b 11.395 _cell_length_c 11.396 _cell_angle_alpha 20.766 _cell_angle_beta 20.766 _cell_angle_gamma 20.767 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPr2Zn2(PO)2 _chemical_formula_sum 'Li1 Pr2 Zn2 P2 O2' _cell_volume 162.838 _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 0.751 0.751 0.750 1.0 Pr Pr1 1 0.615 0.615 0.615 1.0 Pr Pr2 1 0.367 0.367 0.366 1.0 Zn Zn3 1 0.201 0.201 0.201 1.0 Zn Zn4 1 0.817 0.817 0.818 1.0 P P5 1 0.117 0.117 0.117 1.0 P P6 1 0.888 0.888 0.888 1.0 O O7 1 0.694 0.694 0.694 1.0 O O8 1 0.299 0.299 0.299 1.0 [/CIF]

SP2

I4_1/amd

tetragonal

SP2 crystallizes in the tetragonal I4_1/amd space group. P(1) is bonded in a distorted linear geometry to four equivalent P(1) and two equivalent S(1) atoms. S(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms.

SP2 crystallizes in the tetragonal I4_1/amd space group. P(1) is bonded in a distorted linear geometry to four equivalent P(1) and two equivalent S(1) atoms. All P(1)-P(1) bond lengths are 2.56 Å. Both P(1)-S(1) bond lengths are 2.39 Å. S(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms.

[CIF] data_P2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.121 _cell_length_b 5.121 _cell_length_c 5.121 _cell_angle_alpha 102.226 _cell_angle_beta 102.226 _cell_angle_gamma 125.202 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2S _chemical_formula_sum 'P4 S2' _cell_volume 97.453 _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 0.125 0.875 0.250 1.0 P P1 1 0.625 0.875 0.750 1.0 P P2 1 0.125 0.375 0.250 1.0 P P3 1 0.125 0.875 0.750 1.0 S S4 1 0.750 0.250 0.500 1.0 S S5 1 0.500 0.500 0.000 1.0 [/CIF]

CdAl2Se4

Fd-3m

cubic

CdAl2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cd(1) is bonded to four equivalent Se(1) atoms to form CdSe4 tetrahedra that share corners with twelve equivalent Al(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 59°. Al(1) is bonded to six equivalent Se(1) atoms to form AlSe6 octahedra that share corners with six equivalent Cd(1)Se4 tetrahedra and edges with six equivalent Al(1)Se6 octahedra. Se(1) is bonded to one Cd(1) and three equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing SeAl3Cd trigonal pyramids.

CdAl2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cd(1) is bonded to four equivalent Se(1) atoms to form CdSe4 tetrahedra that share corners with twelve equivalent Al(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cd(1)-Se(1) bond lengths are 2.61 Å. Al(1) is bonded to six equivalent Se(1) atoms to form AlSe6 octahedra that share corners with six equivalent Cd(1)Se4 tetrahedra and edges with six equivalent Al(1)Se6 octahedra. All Al(1)-Se(1) bond lengths are 2.57 Å. Se(1) is bonded to one Cd(1) and three equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing SeAl3Cd trigonal pyramids.

[CIF] data_Al2CdSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.668 _cell_length_b 7.668 _cell_length_c 7.668 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CdSe4 _chemical_formula_sum 'Al4 Cd2 Se8' _cell_volume 318.824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.500 0.000 0.500 1.0 Al Al1 1 0.000 0.500 0.500 1.0 Al Al2 1 0.500 0.500 0.500 1.0 Al Al3 1 0.500 0.500 0.000 1.0 Cd Cd4 1 0.875 0.875 0.875 1.0 Cd Cd5 1 0.125 0.125 0.125 1.0 Se Se6 1 0.264 0.264 0.709 1.0 Se Se7 1 0.736 0.736 0.736 1.0 Se Se8 1 0.264 0.264 0.264 1.0 Se Se9 1 0.736 0.736 0.291 1.0 Se Se10 1 0.291 0.736 0.736 1.0 Se Se11 1 0.736 0.291 0.736 1.0 Se Se12 1 0.709 0.264 0.264 1.0 Se Se13 1 0.264 0.709 0.264 1.0 [/CIF]

Mg14MnCu

P-6m2

hexagonal

Mg14MnCu crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four Mg(1,1); four equivalent Mg(3); and two equivalent Mn(1) atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent Cu(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Mn2 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with two equivalent Mn(1)Mg12 cuboctahedra; edges with four Mg(1,1)Mg10Mn2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mn(1)Mg12 cuboctahedra; faces with four Mg(1,1)Mg10Mn2 cuboctahedra; and faces with ten equivalent Mg(3)Mg10MnCu cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Cu(1) atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent Mn(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cu2 cuboctahedra; corners with eight Mg(1,1)Mg10Mn2 cuboctahedra; edges with two equivalent Cu(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mg(1)Mg10Mn2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Cu(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Cu2 cuboctahedra; and faces with ten equivalent Mg(3)Mg10MnCu cuboctahedra. In the third Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent Cu(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Cu2 cuboctahedra, edges with two equivalent Mn(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10MnCu cuboctahedra, faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mn(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Mn2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10MnCu cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); one Mn(1); and one Cu(1) atom to form distorted MgMg10MnCu cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)Mg10MnCu cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mn(1)Mg12 cuboctahedra; edges with two equivalent Cu(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four Mg(1,1)Mg10Mn2 cuboctahedra; edges with four equivalent Mg(3)Mg10MnCu cuboctahedra; a faceface with one Mn(1)Mg12 cuboctahedra; a faceface with one Cu(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with five Mg(1,1)Mg10Mn2 cuboctahedra; and faces with six equivalent Mg(3)Mg10MnCu cuboctahedra. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)Mg10MnCu cuboctahedra; edges with six equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with six Mg(1,1)Mg10Mn2 cuboctahedra; edges with six equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with three Mg(1,1)Mg10Mn2 cuboctahedra; faces with three equivalent Mn(1)Mg12 cuboctahedra; faces with three equivalent Cu(1)Mg12 cuboctahedra; and faces with six equivalent Mg(3)Mg10MnCu cuboctahedra. Mn(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form MnMg12 cuboctahedra that share corners with six equivalent Mn(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with six Mg(1,1)Mg10Mn2 cuboctahedra; edges with twelve equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Cu(1)Mg12 cuboctahedra; faces with six Mg(1,1)Mg10Mn2 cuboctahedra; faces with six equivalent Mg(3)Mg10MnCu cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Cu(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CuMg12 cuboctahedra that share corners with six equivalent Cu(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Mg10Mn2 cuboctahedra; edges with six equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with twelve equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mn(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with six equivalent Mg(3)Mg10MnCu cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

Mg14MnCu crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four Mg(1,1); four equivalent Mg(3); and two equivalent Mn(1) atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent Cu(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Mn2 cuboctahedra; corners with eight equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with two equivalent Mn(1)Mg12 cuboctahedra; edges with four Mg(1,1)Mg10Mn2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mn(1)Mg12 cuboctahedra; faces with four Mg(1,1)Mg10Mn2 cuboctahedra; and faces with ten equivalent Mg(3)Mg10MnCu cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.07 Å. There are two shorter (3.11 Å) and two longer (3.15 Å) Mg(1)-Mg(1,1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.10 Å. Both Mg(1)-Mn(1) bond lengths are 3.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Cu(1) atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent Mn(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Cu2 cuboctahedra; corners with eight Mg(1,1)Mg10Mn2 cuboctahedra; edges with two equivalent Cu(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mg(1)Mg10Mn2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Cu(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Cu2 cuboctahedra; and faces with ten equivalent Mg(3)Mg10MnCu cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.07 Å. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.08 Å. Both Mg(2)-Cu(1) bond lengths are 3.13 Å. In the third Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mn(1) atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent Cu(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Cu2 cuboctahedra, edges with two equivalent Mn(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10MnCu cuboctahedra, faces with two equivalent Mg(2)Mg10Cu2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mn(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Mn2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10MnCu cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.07 Å. All Mg(1)-Mg(3) bond lengths are 3.10 Å. Both Mg(1)-Mn(1) bond lengths are 3.13 Å. In the fourth Mg site, Mg(3) is bonded to two Mg(1,1); two equivalent Mg(2); two equivalent Mg(4); four equivalent Mg(3); one Mn(1); and one Cu(1) atom to form distorted MgMg10MnCu cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)Mg10MnCu cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mn(1)Mg12 cuboctahedra; edges with two equivalent Cu(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with four Mg(1,1)Mg10Mn2 cuboctahedra; edges with four equivalent Mg(3)Mg10MnCu cuboctahedra; a faceface with one Mn(1)Mg12 cuboctahedra; a faceface with one Cu(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with five Mg(1,1)Mg10Mn2 cuboctahedra; and faces with six equivalent Mg(3)Mg10MnCu cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.13 Å. There are two shorter (3.03 Å) and two longer (3.23 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-Mn(1) bond length is 3.05 Å. The Mg(3)-Cu(1) bond length is 3.02 Å. In the fifth Mg site, Mg(4) is bonded to three Mg(1,1); three equivalent Mg(2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)Mg10MnCu cuboctahedra; edges with six equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with six Mg(1,1)Mg10Mn2 cuboctahedra; edges with six equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with three Mg(1,1)Mg10Mn2 cuboctahedra; faces with three equivalent Mn(1)Mg12 cuboctahedra; faces with three equivalent Cu(1)Mg12 cuboctahedra; and faces with six equivalent Mg(3)Mg10MnCu cuboctahedra. Mn(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form MnMg12 cuboctahedra that share corners with six equivalent Mn(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with six Mg(1,1)Mg10Mn2 cuboctahedra; edges with twelve equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Cu(1)Mg12 cuboctahedra; faces with six Mg(1,1)Mg10Mn2 cuboctahedra; faces with six equivalent Mg(3)Mg10MnCu cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Cu(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CuMg12 cuboctahedra that share corners with six equivalent Cu(1)Mg12 cuboctahedra; corners with twelve Mg(1,1)Mg10Mn2 cuboctahedra; edges with six equivalent Mg(2)Mg10Cu2 cuboctahedra; edges with twelve equivalent Mg(3)Mg10MnCu cuboctahedra; faces with two equivalent Mn(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Cu2 cuboctahedra; faces with six equivalent Mg(3)Mg10MnCu cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

[CIF] data_Mg14MnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.259 _cell_length_b 6.259 _cell_length_c 9.941 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14MnCu _chemical_formula_sum 'Mg14 Mn1 Cu1' _cell_volume 337.317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.168 0.834 0.125 1.0 Mg Mg1 1 0.166 0.833 0.625 1.0 Mg Mg2 1 0.666 0.332 0.125 1.0 Mg Mg3 1 0.667 0.334 0.625 1.0 Mg Mg4 1 0.666 0.834 0.125 1.0 Mg Mg5 1 0.667 0.833 0.625 1.0 Mg Mg6 1 0.328 0.172 0.377 1.0 Mg Mg7 1 0.328 0.172 0.873 1.0 Mg Mg8 1 0.328 0.656 0.377 1.0 Mg Mg9 1 0.328 0.656 0.873 1.0 Mg Mg10 1 0.844 0.172 0.377 1.0 Mg Mg11 1 0.844 0.172 0.873 1.0 Mg Mg12 1 0.833 0.667 0.375 1.0 Mg Mg13 1 0.833 0.667 0.875 1.0 Mn Mn14 1 0.167 0.333 0.125 1.0 Cu Cu15 1 0.167 0.333 0.625 1.0 [/CIF]

ScCoSi

Cmcm

orthorhombic

ScCoSi is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded in a 10-coordinate geometry to six equivalent Co(1) and four equivalent Si(1) atoms. Co(1) is bonded in a 8-coordinate geometry to six equivalent Sc(1) and two equivalent Co(1) atoms. Si(1) is bonded to four equivalent Sc(1) and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing SiSc4Si4 hexagonal bipyramids.

ScCoSi is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded in a 10-coordinate geometry to six equivalent Co(1) and four equivalent Si(1) atoms. There are four shorter (2.63 Å) and two longer (2.79 Å) Sc(1)-Co(1) bond lengths. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc(1)-Si(1) bond lengths. Co(1) is bonded in a 8-coordinate geometry to six equivalent Sc(1) and two equivalent Co(1) atoms. Both Co(1)-Co(1) bond lengths are 2.31 Å. Si(1) is bonded to four equivalent Sc(1) and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing SiSc4Si4 hexagonal bipyramids. All Si(1)-Si(1) bond lengths are 2.54 Å.

[CIF] data_ScCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.526 _cell_length_b 7.526 _cell_length_c 3.568 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 152.175 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoSi _chemical_formula_sum 'Sc2 Co2 Si2' _cell_volume 94.338 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.595 0.405 0.250 1.0 Sc Sc1 1 0.405 0.595 0.750 1.0 Co Co2 1 0.950 0.050 0.250 1.0 Co Co3 1 0.050 0.950 0.750 1.0 Si Si4 1 0.246 0.754 0.250 1.0 Si Si5 1 0.754 0.246 0.750 1.0 [/CIF]

VSbO4

Cmmm

orthorhombic

VSbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with eight equivalent Sb(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with eight equivalent V(1)O6 octahedra and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent V(1) and one Sb(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent Sb(1) atoms.

VSbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with eight equivalent Sb(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both V(1)-O(2) bond lengths are 2.04 Å. All V(1)-O(1) bond lengths are 2.04 Å. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with eight equivalent V(1)O6 octahedra and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Sb(1)-O(1) bond lengths are 1.97 Å. All Sb(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent V(1) and one Sb(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent Sb(1) atoms.

[CIF] data_VSbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.155 _cell_length_b 4.675 _cell_length_c 4.676 _cell_angle_alpha 91.339 _cell_angle_beta 89.987 _cell_angle_gamma 89.987 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSbO4 _chemical_formula_sum 'V1 Sb1 O4' _cell_volume 68.945 _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 O O0 1 0.500 0.198 0.198 1.0 O O1 1 0.500 0.802 0.802 1.0 O O2 1 0.000 0.305 0.695 1.0 O O3 1 1.000 0.695 0.305 1.0 Sb Sb4 1 0.500 0.500 0.500 1.0 V V5 1 0.000 0.000 1.000 1.0 [/CIF]

Ca5TiSn4(BO3)10

P-1

triclinic

Ca5TiSn4(BO3)10 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(4), and one O(7) atom to form CaO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Ca site, Ca(2) is bonded to one O(12), one O(13), one O(2), one O(3), one O(8), and one O(9) atom to form CaO6 octahedra that share a cornercorner with one Sn(1)O6 octahedra and corners with five equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the third Ca site, Ca(3) is bonded to two equivalent O(15), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. Ti(1) is bonded to two equivalent O(10), two equivalent O(15), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(15), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(13), one O(2), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(5), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(7) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(11), one O(14), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Ca(3)O6 octahedra, and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the second Sn site, Sn(2) is bonded to one O(12), one O(13), one O(2), one O(3), one O(7), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Ca(1)O6 octahedra and corners with five equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(5), and one Sn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(2), and one Sn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(3), and one Sn(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one Sn(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ti(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(3), one B(4), and one Sn(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(5), and one Sn(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(2), and one Sn(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(3), and one Sn(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(4), and one Sn(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(5), and one Sn(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(2), and one Sn(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(3), and one Sn(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ti(1), and one B(1) atom.

Ca5TiSn4(BO3)10 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(4), and one O(7) atom to form CaO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Ca(1)-O(1) bond length is 2.39 Å. The Ca(1)-O(10) bond length is 2.47 Å. The Ca(1)-O(11) bond length is 2.41 Å. The Ca(1)-O(14) bond length is 2.39 Å. The Ca(1)-O(4) bond length is 2.40 Å. The Ca(1)-O(7) bond length is 2.41 Å. In the second Ca site, Ca(2) is bonded to one O(12), one O(13), one O(2), one O(3), one O(8), and one O(9) atom to form CaO6 octahedra that share a cornercorner with one Sn(1)O6 octahedra and corners with five equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. The Ca(2)-O(12) bond length is 2.38 Å. The Ca(2)-O(13) bond length is 2.38 Å. The Ca(2)-O(2) bond length is 2.38 Å. The Ca(2)-O(3) bond length is 2.38 Å. The Ca(2)-O(8) bond length is 2.38 Å. The Ca(2)-O(9) bond length is 2.39 Å. In the third Ca site, Ca(3) is bonded to two equivalent O(15), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Ca(3)-O(15) bond lengths are 2.46 Å. Both Ca(3)-O(5) bond lengths are 2.46 Å. Both Ca(3)-O(6) bond lengths are 2.37 Å. Ti(1) is bonded to two equivalent O(10), two equivalent O(15), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. Both Ti(1)-O(10) bond lengths are 1.99 Å. Both Ti(1)-O(15) bond lengths are 1.99 Å. Both Ti(1)-O(5) bond lengths are 2.00 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(15), and one O(4) atom. The B(1)-O(10) bond length is 1.39 Å. The B(1)-O(15) 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(13), one O(2), and one O(8) atom. The B(2)-O(13) bond length is 1.39 Å. The B(2)-O(2) bond length is 1.39 Å. The B(2)-O(8) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(9) atom. The B(3)-O(14) bond length is 1.39 Å. The B(3)-O(3) bond length is 1.39 Å. The B(3)-O(9) bond length is 1.39 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(5), and one O(6) atom. The B(4)-O(11) bond length is 1.39 Å. The B(4)-O(5) bond length is 1.38 Å. The B(4)-O(6) bond length is 1.39 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(7) atom. The B(5)-O(1) bond length is 1.39 Å. The B(5)-O(12) bond length is 1.39 Å. The B(5)-O(7) bond length is 1.39 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(11), one O(14), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Ca(2)O6 octahedra, a cornercorner with one Ca(3)O6 octahedra, and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. The Sn(1)-O(1) bond length is 2.09 Å. The Sn(1)-O(11) bond length is 2.09 Å. The Sn(1)-O(14) bond length is 2.09 Å. The Sn(1)-O(4) bond length is 2.08 Å. The Sn(1)-O(6) bond length is 2.09 Å. The Sn(1)-O(9) bond length is 2.09 Å. In the second Sn site, Sn(2) is bonded to one O(12), one O(13), one O(2), one O(3), one O(7), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Ca(1)O6 octahedra and corners with five equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. The Sn(2)-O(12) bond length is 2.09 Å. The Sn(2)-O(13) bond length is 2.09 Å. The Sn(2)-O(2) bond length is 2.09 Å. The Sn(2)-O(3) bond length is 2.09 Å. The Sn(2)-O(7) bond length is 2.09 Å. The Sn(2)-O(8) bond length is 2.09 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(5), and one Sn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(2), and one Sn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(3), and one Sn(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one Sn(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ti(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(3), one B(4), and one Sn(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(5), and one Sn(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(2), and one Sn(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(3), and one Sn(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(4), and one Sn(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(5), and one Sn(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(2), and one Sn(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(3), and one Sn(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ti(1), and one B(1) atom.

[CIF] data_Ca5TiSn4(BO3)10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.897 _cell_length_b 6.130 _cell_length_c 19.145 _cell_angle_alpha 97.427 _cell_angle_beta 97.339 _cell_angle_gamma 90.016 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5TiSn4(BO3)10 _chemical_formula_sum 'Ca5 Ti1 Sn4 B10 O30' _cell_volume 565.189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.402 0.600 0.802 1.0 Ca Ca1 1 0.200 0.800 0.400 1.0 Ca Ca2 1 0.800 0.200 0.600 1.0 Ca Ca3 1 0.000 0.000 0.000 1.0 Ca Ca4 1 0.598 0.400 0.198 1.0 Ti Ti5 1 0.500 0.500 0.000 1.0 Sn Sn6 1 0.100 0.900 0.200 1.0 Sn Sn7 1 0.700 0.300 0.400 1.0 Sn Sn8 1 0.300 0.700 0.600 1.0 Sn Sn9 1 0.900 0.100 0.800 1.0 B B10 1 0.955 0.523 0.907 1.0 B B11 1 0.752 0.726 0.504 1.0 B B12 1 0.352 0.127 0.704 1.0 B B13 1 0.550 0.921 0.103 1.0 B B14 1 0.152 0.326 0.304 1.0 B B15 1 0.045 0.477 0.093 1.0 B B16 1 0.848 0.674 0.696 1.0 B B17 1 0.450 0.079 0.897 1.0 B B18 1 0.648 0.873 0.296 1.0 B B19 1 0.248 0.274 0.496 1.0 O O20 1 0.244 0.214 0.244 1.0 O O21 1 0.844 0.614 0.444 1.0 O O22 1 0.444 0.014 0.644 1.0 O O23 1 0.036 0.416 0.844 1.0 O O24 1 0.633 0.801 0.043 1.0 O O25 1 0.271 0.945 0.108 1.0 O O26 1 0.872 0.342 0.308 1.0 O O27 1 0.472 0.742 0.508 1.0 O O28 1 0.072 0.142 0.708 1.0 O O29 1 0.678 0.542 0.915 1.0 O O30 1 0.740 0.036 0.155 1.0 O O31 1 0.338 0.440 0.357 1.0 O O32 1 0.939 0.840 0.557 1.0 O O33 1 0.538 0.240 0.757 1.0 O O34 1 0.155 0.630 0.958 1.0 O O35 1 0.964 0.584 0.156 1.0 O O36 1 0.556 0.986 0.356 1.0 O O37 1 0.156 0.386 0.556 1.0 O O38 1 0.756 0.786 0.756 1.0 O O39 1 0.367 0.199 0.957 1.0 O O40 1 0.928 0.858 0.292 1.0 O O41 1 0.528 0.258 0.492 1.0 O O42 1 0.128 0.658 0.692 1.0 O O43 1 0.729 0.055 0.892 1.0 O O44 1 0.322 0.458 0.085 1.0 O O45 1 0.462 0.760 0.243 1.0 O O46 1 0.061 0.160 0.443 1.0 O O47 1 0.662 0.560 0.643 1.0 O O48 1 0.260 0.964 0.845 1.0 O O49 1 0.845 0.370 0.042 1.0 [/CIF]

KSn3

P6_3/mmc

hexagonal

KSn3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to twelve equivalent Sn(1) atoms to form a mixture of distorted face and corner-sharing KSn12 cuboctahedra. Sn(1) is bonded in a 10-coordinate geometry to four equivalent K(1) and six equivalent Sn(1) atoms.

KSn3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to twelve equivalent Sn(1) atoms to form a mixture of distorted face and corner-sharing KSn12 cuboctahedra. There are six shorter (3.76 Å) and six longer (3.79 Å) K(1)-Sn(1) bond lengths. Sn(1) is bonded in a 10-coordinate geometry to four equivalent K(1) and six equivalent Sn(1) atoms. There are two shorter (3.04 Å) and four longer (3.24 Å) Sn(1)-Sn(1) bond lengths.

[CIF] data_KSn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.538 _cell_length_b 7.538 _cell_length_c 5.446 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSn3 _chemical_formula_sum 'K2 Sn6' _cell_volume 267.965 _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 0.333 0.667 0.750 1.0 K K1 1 0.667 0.333 0.250 1.0 Sn Sn2 1 0.135 0.269 0.250 1.0 Sn Sn3 1 0.731 0.865 0.250 1.0 Sn Sn4 1 0.135 0.865 0.250 1.0 Sn Sn5 1 0.865 0.731 0.750 1.0 Sn Sn6 1 0.269 0.135 0.750 1.0 Sn Sn7 1 0.865 0.135 0.750 1.0 [/CIF]

Li3Fe3(SnO5)2

P-1

triclinic

Li3Fe3(SnO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Sn(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-81°. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 11-18°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Sn(1)O6 octahedra, and an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 18°. Sn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form SnO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), two equivalent Fe(2), and one Sn(1) atom to form OLiFe3Sn square pyramids that share a cornercorner with one O(1)LiFe3Sn square pyramid, corners with two equivalent O(3)Li3Sn2 square pyramids, corners with two equivalent O(5)Li2FeSn trigonal pyramids, an edgeedge with one O(3)Li3Sn2 square pyramid, an edgeedge with one O(1)LiFe3Sn square pyramid, and an edgeedge with one O(5)Li2FeSn trigonal pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Sn(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Sn(1) atoms to form OLi3Sn2 square pyramids that share a cornercorner with one O(3)Li3Sn2 square pyramid, corners with two equivalent O(1)LiFe3Sn square pyramids, corners with two equivalent O(5)Li2FeSn trigonal pyramids, an edgeedge with one O(1)LiFe3Sn square pyramid, edges with two equivalent O(3)Li3Sn2 square pyramids, and edges with two equivalent O(5)Li2FeSn trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Sn(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), and one Sn(1) atom to form distorted OLi2FeSn trigonal pyramids that share corners with two equivalent O(3)Li3Sn2 square pyramids, corners with two equivalent O(1)LiFe3Sn square pyramids, a cornercorner with one O(5)Li2FeSn trigonal pyramid, an edgeedge with one O(1)LiFe3Sn square pyramid, and edges with two equivalent O(3)Li3Sn2 square pyramids.

Li3Fe3(SnO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Sn(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-81°. The Li(1)-O(1) bond length is 2.36 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.02 Å. There is one shorter (2.10 Å) and one longer (2.17 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. Both Li(2)-O(3) bond lengths are 2.21 Å. Both Li(2)-O(5) bond lengths are 1.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 11-18°. Both Fe(1)-O(1) bond lengths are 2.07 Å. Both Fe(1)-O(2) bond lengths are 2.10 Å. Both Fe(1)-O(4) bond lengths are 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Sn(1)O6 octahedra, and an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 18°. The Fe(2)-O(4) bond length is 2.01 Å. The Fe(2)-O(5) bond length is 1.99 Å. There is one shorter (2.11 Å) and one longer (2.23 Å) Fe(2)-O(1) bond length. There is one shorter (2.06 Å) and one longer (2.07 Å) Fe(2)-O(2) bond length. Sn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form SnO6 octahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 11°. The Sn(1)-O(1) bond length is 2.17 Å. The Sn(1)-O(2) bond length is 2.15 Å. The Sn(1)-O(4) bond length is 2.12 Å. The Sn(1)-O(5) bond length is 2.04 Å. There is one shorter (2.06 Å) and one longer (2.11 Å) Sn(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), two equivalent Fe(2), and one Sn(1) atom to form OLiFe3Sn square pyramids that share a cornercorner with one O(1)LiFe3Sn square pyramid, corners with two equivalent O(3)Li3Sn2 square pyramids, corners with two equivalent O(5)Li2FeSn trigonal pyramids, an edgeedge with one O(3)Li3Sn2 square pyramid, an edgeedge with one O(1)LiFe3Sn square pyramid, and an edgeedge with one O(5)Li2FeSn trigonal pyramid. In the second O site, O(2) is bonded in a see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Sn(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Sn(1) atoms to form OLi3Sn2 square pyramids that share a cornercorner with one O(3)Li3Sn2 square pyramid, corners with two equivalent O(1)LiFe3Sn square pyramids, corners with two equivalent O(5)Li2FeSn trigonal pyramids, an edgeedge with one O(1)LiFe3Sn square pyramid, edges with two equivalent O(3)Li3Sn2 square pyramids, and edges with two equivalent O(5)Li2FeSn trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one Sn(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), and one Sn(1) atom to form distorted OLi2FeSn trigonal pyramids that share corners with two equivalent O(3)Li3Sn2 square pyramids, corners with two equivalent O(1)LiFe3Sn square pyramids, a cornercorner with one O(5)Li2FeSn trigonal pyramid, an edgeedge with one O(1)LiFe3Sn square pyramid, and edges with two equivalent O(3)Li3Sn2 square pyramids.

[CIF] data_Li3Fe3(SnO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.215 _cell_length_b 5.351 _cell_length_c 8.142 _cell_angle_alpha 74.422 _cell_angle_beta 74.874 _cell_angle_gamma 77.256 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Fe3(SnO5)2 _chemical_formula_sum 'Li3 Fe3 Sn2 O10' _cell_volume 208.484 _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 0.530 0.795 0.387 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Li Li2 1 0.470 0.205 0.613 1.0 Fe Fe3 1 0.500 0.000 0.000 1.0 Fe Fe4 1 0.030 0.689 0.104 1.0 Fe Fe5 1 0.970 0.311 0.896 1.0 Sn Sn6 1 0.012 0.880 0.697 1.0 Sn Sn7 1 0.988 0.120 0.303 1.0 O O8 1 0.229 0.955 0.868 1.0 O O9 1 0.790 0.679 0.940 1.0 O O10 1 0.772 0.895 0.520 1.0 O O11 1 0.268 0.802 0.219 1.0 O O12 1 0.184 0.505 0.679 1.0 O O13 1 0.816 0.495 0.321 1.0 O O14 1 0.732 0.198 0.781 1.0 O O15 1 0.228 0.105 0.480 1.0 O O16 1 0.210 0.321 0.060 1.0 O O17 1 0.771 0.045 0.132 1.0 [/CIF]

MgV2(OF3)2

P1

triclinic

MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form MgOF5 octahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with four equivalent V(2)O2F4 octahedra, and a faceface with one V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(6) atom to form distorted VO2F4 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, edges with two equivalent V(2)O2F4 octahedra, and a faceface with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with four equivalent Mg(1)OF5 octahedra and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mg(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom.

MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form MgOF5 octahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with four equivalent V(2)O2F4 octahedra, and a faceface with one V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. The Mg(1)-O(2) bond length is 2.14 Å. The Mg(1)-F(1) bond length is 2.07 Å. The Mg(1)-F(2) bond length is 2.07 Å. The Mg(1)-F(3) bond length is 1.93 Å. The Mg(1)-F(4) bond length is 2.16 Å. The Mg(1)-F(6) 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(2), one F(1), one F(2), one F(4), and one F(6) atom to form distorted VO2F4 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, edges with two equivalent V(2)O2F4 octahedra, and a faceface with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. The V(1)-O(1) bond length is 1.77 Å. The V(1)-O(2) bond length is 1.86 Å. The V(1)-F(1) bond length is 1.88 Å. The V(1)-F(2) bond length is 2.21 Å. The V(1)-F(4) bond length is 2.22 Å. The V(1)-F(6) bond length is 1.89 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with four equivalent Mg(1)OF5 octahedra and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. The V(2)-O(1) bond length is 1.89 Å. The V(2)-O(2) bond length is 1.90 Å. The V(2)-F(2) bond length is 2.02 Å. The V(2)-F(3) bond length is 1.98 Å. The V(2)-F(4) bond length is 2.00 Å. The V(2)-F(5) bond length is 1.77 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mg(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom.

[CIF] data_MgV2(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.866 _cell_length_b 5.727 _cell_length_c 5.059 _cell_angle_alpha 92.103 _cell_angle_beta 87.965 _cell_angle_gamma 117.599 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2(OF3)2 _chemical_formula_sum 'Mg1 V2 O2 F6' _cell_volume 150.477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.643 0.099 0.250 1.0 V V1 1 0.329 0.355 0.239 1.0 V V2 1 0.637 0.619 0.740 1.0 O O3 1 0.326 0.502 0.937 1.0 O O4 1 0.515 0.318 0.511 1.0 F F5 1 0.280 0.018 0.129 1.0 F F6 1 0.503 0.744 0.443 1.0 F F7 1 0.737 0.954 0.939 1.0 F F8 1 0.706 0.448 0.043 1.0 F F9 1 0.961 0.753 0.625 1.0 F F10 1 0.998 0.263 0.382 1.0 [/CIF]

SrBeSc

F-43m

cubic

SrBeSc is half-Heusler structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent Be(1) and four equivalent Sc(1) atoms. Be(1) is bonded to four equivalent Sr(1) atoms to form BeSr4 tetrahedra that share corners with four equivalent Sc(1)Sr4 tetrahedra, corners with twelve equivalent Be(1)Sr4 tetrahedra, and edges with six equivalent Sc(1)Sr4 tetrahedra. Sc(1) is bonded to four equivalent Sr(1) atoms to form ScSr4 tetrahedra that share corners with four equivalent Be(1)Sr4 tetrahedra, corners with twelve equivalent Sc(1)Sr4 tetrahedra, and edges with six equivalent Be(1)Sr4 tetrahedra.

SrBeSc is half-Heusler structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent Be(1) and four equivalent Sc(1) atoms. All Sr(1)-Be(1) bond lengths are 3.01 Å. All Sr(1)-Sc(1) bond lengths are 3.01 Å. Be(1) is bonded to four equivalent Sr(1) atoms to form BeSr4 tetrahedra that share corners with four equivalent Sc(1)Sr4 tetrahedra, corners with twelve equivalent Be(1)Sr4 tetrahedra, and edges with six equivalent Sc(1)Sr4 tetrahedra. Sc(1) is bonded to four equivalent Sr(1) atoms to form ScSr4 tetrahedra that share corners with four equivalent Be(1)Sr4 tetrahedra, corners with twelve equivalent Sc(1)Sr4 tetrahedra, and edges with six equivalent Be(1)Sr4 tetrahedra.

[CIF] data_SrScBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.913 _cell_length_b 4.913 _cell_length_c 4.913 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrScBe _chemical_formula_sum 'Sr1 Sc1 Be1' _cell_volume 83.867 _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 Sr Sr0 1 0.250 0.250 0.250 1.0 Sc Sc1 1 0.500 0.500 0.500 1.0 Be Be2 1 0.000 0.000 0.000 1.0 [/CIF]

Ba(PtIn)2

I4/mmm

tetragonal

Ba(PtIn)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Pt(1) and eight equivalent In(1) atoms. Pt(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Pt(1), and four equivalent In(1) atoms. In(1) is bonded to four equivalent Ba(1) and four equivalent Pt(1) atoms to form a mixture of distorted edge, face, and corner-sharing InBa4Pt4 tetrahedra.

Ba(PtIn)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Pt(1) and eight equivalent In(1) atoms. All Ba(1)-Pt(1) bond lengths are 3.51 Å. All Ba(1)-In(1) bond lengths are 3.71 Å. Pt(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Pt(1), and four equivalent In(1) atoms. The Pt(1)-Pt(1) bond length is 2.72 Å. All Pt(1)-In(1) bond lengths are 2.77 Å. In(1) is bonded to four equivalent Ba(1) and four equivalent Pt(1) atoms to form a mixture of distorted edge, face, and corner-sharing InBa4Pt4 tetrahedra.

[CIF] data_Ba(InPt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.679 _cell_length_b 6.679 _cell_length_c 6.679 _cell_angle_alpha 139.951 _cell_angle_beta 139.951 _cell_angle_gamma 57.928 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(InPt)2 _chemical_formula_sum 'Ba1 In2 Pt2' _cell_volume 122.254 _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 In In1 1 0.750 0.250 0.500 1.0 In In2 1 0.250 0.750 0.500 1.0 Pt Pt3 1 0.384 0.384 0.000 1.0 Pt Pt4 1 0.616 0.616 0.000 1.0 [/CIF]

PaTc2Ga

Fm-3m

cubic

PaTc2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. Pa(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) and six equivalent Ga(1) atoms. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Pa(1) and four equivalent Ga(1) atoms. Ga(1) is bonded in a distorted body-centered cubic geometry to six equivalent Pa(1) and eight equivalent Tc(1) atoms.

PaTc2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. Pa(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) and six equivalent Ga(1) atoms. All Pa(1)-Tc(1) bond lengths are 2.81 Å. All Pa(1)-Ga(1) bond lengths are 3.24 Å. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Pa(1) and four equivalent Ga(1) atoms. All Tc(1)-Ga(1) bond lengths are 2.81 Å. Ga(1) is bonded in a distorted body-centered cubic geometry to six equivalent Pa(1) and eight equivalent Tc(1) atoms.

[CIF] data_PaGaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.581 _cell_length_b 4.581 _cell_length_c 4.581 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PaGaTc2 _chemical_formula_sum 'Pa1 Ga1 Tc2' _cell_volume 67.986 _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 Pa Pa0 1 0.750 0.750 0.750 1.0 Ga Ga1 1 0.250 0.250 0.250 1.0 Tc Tc2 1 0.000 0.000 0.000 1.0 Tc Tc3 1 0.500 0.500 0.500 1.0 [/CIF]

Cs

Fm-3m

cubic

Cs is Copper structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cs(1) atoms to form a mixture of edge, face, and corner-sharing CsCs12 cuboctahedra.

Cs is Copper structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cs(1) atoms to form a mixture of edge, face, and corner-sharing CsCs12 cuboctahedra. All Cs(1)-Cs(1) bond lengths are 5.58 Å.

[CIF] data_Cs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.584 _cell_length_b 5.584 _cell_length_c 5.584 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs _chemical_formula_sum Cs1 _cell_volume 123.104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.000 0.000 0.000 1.0 [/CIF]

MgY

Pmma

orthorhombic

MgY is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Y(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

MgY is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Y(1) atoms. There are a spread of Mg(1)-Y(1) bond distances ranging from 3.27-3.30 Å. Y(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

[CIF] data_YMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.762 _cell_length_b 3.813 _cell_length_c 3.813 _cell_angle_alpha 90.052 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg _chemical_formula_sum 'Y1 Mg1' _cell_volume 54.699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.500 1.0 Y Y1 1 0.500 0.500 1.000 1.0 [/CIF]

Li4Ti3MnO8

R-3m

trigonal

Li4Ti3MnO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share corners with six equivalent O(1)Li3Ti3 octahedra and edges with twelve equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six equivalent O(2)Li3Ti2Mn octahedra, edges with four equivalent O(1)Li3Ti3 octahedra, and edges with eight equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedra are not tilted.

Li4Ti3MnO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Li(1)-O(2) bond lengths are 2.10 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Li(2)-O(1) bond lengths are 2.17 Å. All Li(2)-O(2) bond lengths are 2.21 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Ti(1)-O(1) bond lengths are 2.08 Å. All Ti(1)-O(2) bond lengths are 2.04 Å. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mn(1)-O(2) bond lengths are 2.15 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share corners with six equivalent O(1)Li3Ti3 octahedra and edges with twelve equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six equivalent O(2)Li3Ti2Mn octahedra, edges with four equivalent O(1)Li3Ti3 octahedra, and edges with eight equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li4Ti3MnO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.466 _cell_length_b 10.466 _cell_length_c 14.825 _cell_angle_alpha 19.268 _cell_angle_beta 19.267 _cell_angle_gamma 33.207 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti3MnO8 _chemical_formula_sum 'Li4 Ti3 Mn1 O8' _cell_volume 153.183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.500 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Li Li2 1 0.500 0.000 0.500 1.0 Li Li3 1 0.500 0.500 0.500 1.0 Ti Ti4 1 1.000 0.500 0.000 1.0 Ti Ti5 1 0.500 1.000 1.000 1.0 Ti Ti6 1 0.500 0.500 1.000 1.0 Mn Mn7 1 1.000 1.000 0.000 1.0 O O8 1 0.001 0.001 0.254 1.0 O O9 1 0.001 0.473 0.273 1.0 O O10 1 0.473 0.000 0.273 1.0 O O11 1 0.999 0.999 0.746 1.0 O O12 1 0.528 0.528 0.219 1.0 O O13 1 1.000 0.527 0.727 1.0 O O14 1 0.527 1.000 0.727 1.0 O O15 1 0.472 0.472 0.781 1.0 [/CIF]

CaPrAg2

Fm-3m

cubic

CaPrAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Pr(1) atoms.

CaPrAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. All Ca(1)-Ag(1) bond lengths are 3.22 Å. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. All Pr(1)-Ag(1) bond lengths are 3.22 Å. Ag(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Pr(1) atoms.

[CIF] data_CaPrAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.262 _cell_length_b 5.262 _cell_length_c 5.262 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPrAg2 _chemical_formula_sum 'Ca1 Pr1 Ag2' _cell_volume 103.033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.250 0.250 0.250 1.0 Pr Pr1 1 0.750 0.750 0.750 1.0 Ag Ag2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 [/CIF]

K8In11

R-3c

trigonal

K8In11 crystallizes in the trigonal R-3c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to three equivalent In(1) and six equivalent In(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one In(1), two equivalent In(3), and four equivalent In(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent In(3), and four equivalent In(2) atoms. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent K(1), four equivalent K(2), one In(2), one In(3), and two equivalent In(1) atoms. In the third In site, In(3) is bonded in a 12-coordinate geometry to six equivalent K(2), three equivalent In(1), and three equivalent In(2) atoms.

K8In11 crystallizes in the trigonal R-3c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to three equivalent In(1) and six equivalent In(2) atoms. All K(1)-In(1) bond lengths are 4.15 Å. There are three shorter (3.81 Å) and three longer (4.09 Å) K(1)-In(2) bond lengths. In the second K site, K(2) is bonded in a 7-coordinate geometry to one In(1), two equivalent In(3), and four equivalent In(2) atoms. The K(2)-In(1) bond length is 3.65 Å. There is one shorter (3.97 Å) and one longer (4.02 Å) K(2)-In(3) bond length. There are a spread of K(2)-In(2) bond distances ranging from 3.69-4.02 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent In(3), and four equivalent In(2) atoms. Both In(1)-In(3) bond lengths are 3.33 Å. There are two shorter (3.01 Å) and two longer (3.11 Å) In(1)-In(2) bond lengths. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent K(1), four equivalent K(2), one In(2), one In(3), and two equivalent In(1) atoms. The In(2)-In(2) bond length is 3.15 Å. The In(2)-In(3) bond length is 3.10 Å. In the third In site, In(3) is bonded in a 12-coordinate geometry to six equivalent K(2), three equivalent In(1), and three equivalent In(2) atoms.

[CIF] data_K8In11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.123 _cell_length_b 18.123 _cell_length_c 18.123 _cell_angle_alpha 32.468 _cell_angle_beta 32.468 _cell_angle_gamma 32.468 _symmetry_Int_Tables_number 1 _chemical_formula_structural K8In11 _chemical_formula_sum 'K16 In22' _cell_volume 1525.293 _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 0.079 0.079 0.079 1.0 K K1 1 0.921 0.921 0.921 1.0 K K2 1 0.408 0.179 0.849 1.0 K K3 1 0.321 0.092 0.651 1.0 K K4 1 0.092 0.651 0.321 1.0 K K5 1 0.349 0.679 0.908 1.0 K K6 1 0.592 0.821 0.151 1.0 K K7 1 0.908 0.349 0.679 1.0 K K8 1 0.579 0.579 0.579 1.0 K K9 1 0.179 0.849 0.408 1.0 K K10 1 0.821 0.151 0.592 1.0 K K11 1 0.651 0.321 0.092 1.0 K K12 1 0.849 0.408 0.179 1.0 K K13 1 0.421 0.421 0.421 1.0 K K14 1 0.679 0.908 0.349 1.0 K K15 1 0.151 0.592 0.821 1.0 In In16 1 0.960 0.750 0.540 1.0 In In17 1 0.996 0.575 0.271 1.0 In In18 1 0.460 0.040 0.250 1.0 In In19 1 0.229 0.925 0.504 1.0 In In20 1 0.540 0.960 0.750 1.0 In In21 1 0.200 0.200 0.200 1.0 In In22 1 0.425 0.729 0.004 1.0 In In23 1 0.075 0.496 0.771 1.0 In In24 1 0.040 0.250 0.460 1.0 In In25 1 0.800 0.800 0.800 1.0 In In26 1 0.504 0.229 0.925 1.0 In In27 1 0.004 0.425 0.729 1.0 In In28 1 0.700 0.700 0.700 1.0 In In29 1 0.300 0.300 0.300 1.0 In In30 1 0.750 0.540 0.960 1.0 In In31 1 0.925 0.504 0.229 1.0 In In32 1 0.575 0.271 0.996 1.0 In In33 1 0.496 0.771 0.075 1.0 In In34 1 0.729 0.004 0.425 1.0 In In35 1 0.271 0.996 0.575 1.0 In In36 1 0.250 0.460 0.040 1.0 In In37 1 0.771 0.075 0.496 1.0 [/CIF]

Sc2OsAl

Fm-3m

cubic

Sc2OsAl 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 Os(1) and four equivalent Al(1) atoms. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. Al(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Sc(1) atoms.

Sc2OsAl 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 Os(1) and four equivalent Al(1) atoms. All Sc(1)-Os(1) bond lengths are 2.84 Å. All Sc(1)-Al(1) bond lengths are 2.84 Å. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. Al(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Sc(1) atoms.

[CIF] data_Sc2AlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.638 _cell_length_b 4.638 _cell_length_c 4.638 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlOs _chemical_formula_sum 'Sc2 Al1 Os1' _cell_volume 70.540 _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 1.000 1.000 0.000 1.0 Sc Sc1 1 0.500 0.500 0.500 1.0 Al Al2 1 0.250 0.250 0.250 1.0 Os Os3 1 0.750 0.750 0.750 1.0 [/CIF]

Sr2MnSbO6

I4/mmm

tetragonal

Sr2MnSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. 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 Mn(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mn(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OSr4MnSb octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Mn(1), and one Sb(1) atom.

Sr2MnSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.80 Å. All Sr(1)-O(2) bond lengths are 2.87 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mn(1)-O(1) bond lengths are 2.18 Å. All Mn(1)-O(2) bond lengths are 1.95 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 Mn(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Sb(1)-O(1) bond lengths are 1.97 Å. All Sb(1)-O(2) bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mn(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OSr4MnSb octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Mn(1), and one Sb(1) atom.

[CIF] data_Sr2MnSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.740 _cell_length_b 5.740 _cell_length_c 5.740 _cell_angle_alpha 121.645 _cell_angle_beta 121.645 _cell_angle_gamma 87.173 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnSbO6 _chemical_formula_sum 'Sr2 Mn1 Sb1 O6' _cell_volume 130.235 _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 0.750 0.250 0.500 1.0 Sr Sr1 1 0.250 0.750 0.500 1.0 Mn Mn2 1 0.000 0.000 0.000 1.0 Sb Sb3 1 0.500 0.500 0.000 1.0 O O4 1 0.737 0.737 0.000 1.0 O O5 1 0.246 0.246 0.493 1.0 O O6 1 0.246 0.754 0.000 1.0 O O7 1 0.754 0.754 0.507 1.0 O O8 1 0.263 0.263 0.000 1.0 O O9 1 0.754 0.246 0.000 1.0 [/CIF]

Cu3Ti2Ta2O12

C2/m

monoclinic

Cu3Ti2Ta2O12 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. Ta(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Cu(1) atom.

Cu3Ti2Ta2O12 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. Both Ti(1)-O(1) bond lengths are 2.00 Å. Both Ti(1)-O(3) bond lengths are 1.99 Å. Both Ti(1)-O(4) bond lengths are 2.00 Å. Ta(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Ta(1)-O(2) bond lengths are 2.00 Å. Both Ta(1)-O(3) bond lengths are 2.00 Å. Both Ta(1)-O(4) bond lengths are 2.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. All Cu(1)-O(4) bond lengths are 1.98 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.97 Å. Both Cu(2)-O(2) bond lengths are 1.98 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(3) atoms. All Cu(3)-O(3) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ta(1), and one Cu(1) atom.

[CIF] data_Ta2Ti2(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.488 _cell_length_b 6.488 _cell_length_c 7.508 _cell_angle_alpha 54.986 _cell_angle_beta 54.986 _cell_angle_gamma 70.815 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Ti2(CuO4)3 _chemical_formula_sum 'Ta2 Ti2 Cu3 O12' _cell_volume 211.993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.500 0.000 0.000 1.0 Ta Ta1 1 0.000 0.500 0.000 1.0 Ti Ti2 1 0.500 0.000 0.500 1.0 Ti Ti3 1 0.000 0.500 0.500 1.0 Cu Cu4 1 0.500 0.500 0.000 1.0 Cu Cu5 1 0.000 0.000 0.500 1.0 Cu Cu6 1 0.500 0.500 0.500 1.0 O O7 1 0.184 0.184 0.505 1.0 O O8 1 0.816 0.816 0.495 1.0 O O9 1 0.819 0.819 0.870 1.0 O O10 1 0.181 0.181 0.130 1.0 O O11 1 0.507 0.872 0.311 1.0 O O12 1 0.493 0.128 0.689 1.0 O O13 1 0.872 0.507 0.311 1.0 O O14 1 0.128 0.493 0.689 1.0 O O15 1 0.310 0.689 0.183 1.0 O O16 1 0.690 0.311 0.817 1.0 O O17 1 0.311 0.690 0.817 1.0 O O18 1 0.689 0.310 0.183 1.0 [/CIF]

Y2(IrSi)3

P4/mmm

tetragonal

Y2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. Y(1) is bonded to four equivalent Y(1), one Ir(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing YY4SiIr octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted linear geometry to one Y(1) and one Si(2) atom. In the second Ir site, Ir(2) is bonded in a distorted linear geometry to two equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted linear geometry to one Y(1) and one Ir(2) atom. In the second Si site, Si(2) is bonded in a linear geometry to two equivalent Ir(1) atoms.

Y2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. Y(1) is bonded to four equivalent Y(1), one Ir(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing YY4SiIr octahedra. The corner-sharing octahedra are not tilted. All Y(1)-Y(1) bond lengths are 2.79 Å. The Y(1)-Ir(1) bond length is 2.68 Å. The Y(1)-Si(1) bond length is 2.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted linear geometry to one Y(1) and one Si(2) atom. The Ir(1)-Si(2) bond length is 2.26 Å. In the second Ir site, Ir(2) is bonded in a distorted linear geometry to two equivalent Si(1) atoms. Both Ir(2)-Si(1) bond lengths are 2.30 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted linear geometry to one Y(1) and one Ir(2) atom. In the second Si site, Si(2) is bonded in a linear geometry to two equivalent Ir(1) atoms.

[CIF] data_Y2(SiIr)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.789 _cell_length_b 2.789 _cell_length_c 20.392 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2(SiIr)3 _chemical_formula_sum 'Y2 Si3 Ir3' _cell_volume 158.633 _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 0.758 1.0 Y Y1 1 0.500 0.500 0.242 1.0 Si Si2 1 0.500 0.500 0.387 1.0 Si Si3 1 0.500 0.500 0.613 1.0 Si Si4 1 0.500 0.500 0.000 1.0 Ir Ir5 1 0.500 0.500 0.111 1.0 Ir Ir6 1 0.500 0.500 0.889 1.0 Ir Ir7 1 0.500 0.500 0.500 1.0 [/CIF]

Li3Cd

I4/mmm

tetragonal

Li3Cd is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Cd(1) atoms to form distorted LiLi4Cd4 cuboctahedra that share corners with eight equivalent Li(1)Li4Cd4 cuboctahedra, corners with eight equivalent Li(2)Li8Cd4 cuboctahedra, corners with eight equivalent Cd(1)Li12 cuboctahedra, edges with four equivalent Li(2)Li8Cd4 cuboctahedra, edges with four equivalent Cd(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li4Cd4 cuboctahedra, and faces with six equivalent Li(1)Li4Cd4 cuboctahedra. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Cd(1) atoms to form LiLi8Cd4 cuboctahedra that share corners with four equivalent Li(2)Li8Cd4 cuboctahedra, corners with eight equivalent Cd(1)Li12 cuboctahedra, corners with sixteen equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Li(2)Li8Cd4 cuboctahedra, faces with four equivalent Li(2)Li8Cd4 cuboctahedra, and faces with six equivalent Cd(1)Li12 cuboctahedra. Cd(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form CdLi12 cuboctahedra that share corners with four equivalent Cd(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Cd4 cuboctahedra, corners with sixteen equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Cd(1)Li12 cuboctahedra, faces with four equivalent Cd(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Cd4 cuboctahedra.

Li3Cd is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Cd(1) atoms to form distorted LiLi4Cd4 cuboctahedra that share corners with eight equivalent Li(1)Li4Cd4 cuboctahedra, corners with eight equivalent Li(2)Li8Cd4 cuboctahedra, corners with eight equivalent Cd(1)Li12 cuboctahedra, edges with four equivalent Li(2)Li8Cd4 cuboctahedra, edges with four equivalent Cd(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li4Cd4 cuboctahedra, and faces with six equivalent Li(1)Li4Cd4 cuboctahedra. All Li(1)-Li(2) bond lengths are 2.92 Å. All Li(1)-Cd(1) bond lengths are 2.92 Å. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Cd(1) atoms to form LiLi8Cd4 cuboctahedra that share corners with four equivalent Li(2)Li8Cd4 cuboctahedra, corners with eight equivalent Cd(1)Li12 cuboctahedra, corners with sixteen equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Li(2)Li8Cd4 cuboctahedra, faces with four equivalent Li(2)Li8Cd4 cuboctahedra, and faces with six equivalent Cd(1)Li12 cuboctahedra. All Li(2)-Cd(1) bond lengths are 3.02 Å. Cd(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form CdLi12 cuboctahedra that share corners with four equivalent Cd(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Cd4 cuboctahedra, corners with sixteen equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Li(1)Li4Cd4 cuboctahedra, edges with eight equivalent Cd(1)Li12 cuboctahedra, faces with four equivalent Cd(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Cd4 cuboctahedra.

[CIF] data_Li3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.984 _cell_length_b 4.984 _cell_length_c 4.984 _cell_angle_alpha 129.174 _cell_angle_beta 129.174 _cell_angle_gamma 74.731 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cd _chemical_formula_sum 'Li3 Cd1' _cell_volume 72.496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.750 0.250 0.500 1.0 Li Li1 1 0.250 0.750 0.500 1.0 Li Li2 1 0.500 0.500 0.000 1.0 Cd Cd3 1 0.000 0.000 0.000 1.0 [/CIF]

MgV6(HO3)6

P1

triclinic

MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(16), and one O(18) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(3), one O(5), and one O(9) atom to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(10), one O(14), one O(2), one O(4), and one O(6) atom to form a mixture of corner and edge-sharing VO5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(1), one O(10), one O(15), one O(3), and one O(7) atom to form a mixture of corner and edge-sharing VO5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(16), one O(2), one O(4), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the fifth V site, V(5) is bonded to one O(1), one O(11), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing VO5 trigonal bipyramids. In the sixth V site, V(6) is bonded to one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form distorted corner-sharing VO5 trigonal bipyramids. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(18) and one O(7) atom. In the second H site, H(2) is bonded in a linear geometry to one O(14) and one O(17) atom. In the third H site, H(3) is bonded in a linear geometry to one O(11) and one O(17) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(15) and one O(17) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(18) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(14) and one O(16) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one V(6), and one H(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one V(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(5) and one H(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one V(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one H(2), and one H(6) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(3), and one H(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(4), and one H(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one H(2), one H(3), and one H(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(5) atom.

MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(16), and one O(18) atom. The Mg(1)-O(10) bond length is 2.38 Å. The Mg(1)-O(12) bond length is 2.10 Å. The Mg(1)-O(13) bond length is 2.20 Å. The Mg(1)-O(15) bond length is 2.25 Å. The Mg(1)-O(16) bond length is 2.20 Å. The Mg(1)-O(18) bond length is 2.05 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(3), one O(5), and one O(9) atom to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. The V(1)-O(1) bond length is 1.93 Å. The V(1)-O(13) bond length is 1.69 Å. The V(1)-O(3) bond length is 1.95 Å. The V(1)-O(5) bond length is 1.73 Å. The V(1)-O(9) bond length is 1.96 Å. In the second V site, V(2) is bonded to one O(10), one O(14), one O(2), one O(4), and one O(6) atom to form a mixture of corner and edge-sharing VO5 trigonal bipyramids. The V(2)-O(10) bond length is 1.90 Å. The V(2)-O(14) bond length is 1.69 Å. The V(2)-O(2) bond length is 1.93 Å. The V(2)-O(4) bond length is 1.98 Å. The V(2)-O(6) bond length is 1.72 Å. In the third V site, V(3) is bonded to one O(1), one O(10), one O(15), one O(3), and one O(7) atom to form a mixture of corner and edge-sharing VO5 trigonal bipyramids. The V(3)-O(1) bond length is 1.95 Å. The V(3)-O(10) bond length is 1.88 Å. The V(3)-O(15) bond length is 1.69 Å. The V(3)-O(3) bond length is 1.90 Å. The V(3)-O(7) bond length is 1.76 Å. In the fourth V site, V(4) is bonded to one O(16), one O(2), one O(4), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. The V(4)-O(16) bond length is 1.88 Å. The V(4)-O(2) bond length is 1.99 Å. The V(4)-O(4) bond length is 1.92 Å. The V(4)-O(8) bond length is 1.69 Å. The V(4)-O(9) bond length is 1.78 Å. In the fifth V site, V(5) is bonded to one O(1), one O(11), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing VO5 trigonal bipyramids. The V(5)-O(1) bond length is 1.99 Å. The V(5)-O(11) bond length is 1.65 Å. The V(5)-O(4) bond length is 1.98 Å. The V(5)-O(5) bond length is 1.95 Å. The V(5)-O(8) bond length is 1.99 Å. In the sixth V site, V(6) is bonded to one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form distorted corner-sharing VO5 trigonal bipyramids. The V(6)-O(12) bond length is 1.66 Å. The V(6)-O(2) bond length is 1.96 Å. The V(6)-O(3) bond length is 1.99 Å. The V(6)-O(6) bond length is 1.97 Å. The V(6)-O(7) bond length is 1.97 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(18) and one O(7) atom. The H(1)-O(18) bond length is 0.99 Å. The H(1)-O(7) bond length is 1.75 Å. In the second H site, H(2) is bonded in a linear geometry to one O(14) and one O(17) atom. The H(2)-O(14) bond length is 1.47 Å. The H(2)-O(17) bond length is 1.05 Å. In the third H site, H(3) is bonded in a linear geometry to one O(11) and one O(17) atom. The H(3)-O(11) bond length is 1.48 Å. The H(3)-O(17) bond length is 1.04 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(15) and one O(17) atom. The H(4)-O(15) bond length is 1.51 Å. The H(4)-O(17) bond length is 1.03 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(18) atom. The H(5)-O(18) bond length is 0.99 Å. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(14) and one O(16) atom. The H(6)-O(14) bond length is 1.68 Å. The H(6)-O(16) bond length is 1.01 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one V(6), and one H(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one V(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(5) and one H(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one V(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one H(2), and one H(6) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(3), and one H(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(4), and one H(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one H(2), one H(3), and one H(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(5) atom.

[CIF] data_MgV6(HO3)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.614 _cell_length_b 8.970 _cell_length_c 7.823 _cell_angle_alpha 84.428 _cell_angle_beta 102.446 _cell_angle_gamma 92.073 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV6(HO3)6 _chemical_formula_sum 'Mg1 V6 H6 O18' _cell_volume 382.831 _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 0.322 0.693 0.429 1.0 V V1 1 0.434 0.427 0.154 1.0 V V2 1 0.577 0.945 0.822 1.0 V V3 1 0.565 0.576 0.815 1.0 V V4 1 0.428 0.052 0.156 1.0 V V5 1 0.895 0.254 0.997 1.0 V V6 1 0.108 0.746 0.972 1.0 H H7 1 0.954 0.638 0.615 1.0 H H8 1 0.296 0.176 0.590 1.0 H H9 1 0.066 0.263 0.651 1.0 H H10 1 0.283 0.361 0.580 1.0 H H11 1 0.849 0.622 0.412 1.0 H H12 1 0.507 0.969 0.463 1.0 O O13 1 0.642 0.406 0.992 1.0 O O14 1 0.378 0.891 0.992 1.0 O O15 1 0.349 0.590 0.969 1.0 O O16 1 0.635 0.099 0.992 1.0 O O17 1 0.131 0.379 0.144 1.0 O O18 1 0.881 0.903 0.849 1.0 O O19 1 0.874 0.620 0.821 1.0 O O20 1 0.128 0.094 0.108 1.0 O O21 1 0.540 0.223 0.243 1.0 O O22 1 0.453 0.767 0.719 1.0 O O23 1 0.934 0.277 0.793 1.0 O O24 1 0.084 0.719 0.181 1.0 O O25 1 0.531 0.539 0.317 1.0 O O26 1 0.483 0.060 0.637 1.0 O O27 1 0.439 0.498 0.628 1.0 O O28 1 0.480 0.912 0.355 1.0 O O29 1 0.176 0.266 0.559 1.0 O O30 1 0.989 0.660 0.496 1.0 [/CIF]

Pr7FeI12

R-3

trigonal

Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one Fe(1), two equivalent I(2), and three equivalent I(1) atoms to form distorted PrFeI5 octahedra that share corners with three equivalent Pr(1)FeI5 octahedra, an edgeedge with one Pr(2)I6 octahedra, and edges with five equivalent Pr(1)FeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Pr site, Pr(2) is bonded to six equivalent I(2) atoms to form edge-sharing PrI6 octahedra. Fe(1) is bonded in an octahedral geometry to six equivalent Pr(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to three equivalent Pr(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Pr(2) and two equivalent Pr(1) atoms.

Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one Fe(1), two equivalent I(2), and three equivalent I(1) atoms to form distorted PrFeI5 octahedra that share corners with three equivalent Pr(1)FeI5 octahedra, an edgeedge with one Pr(2)I6 octahedra, and edges with five equivalent Pr(1)FeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Pr(1)-Fe(1) bond length is 2.77 Å. Both Pr(1)-I(2) bond lengths are 3.30 Å. There are a spread of Pr(1)-I(1) bond distances ranging from 3.21-3.51 Å. In the second Pr site, Pr(2) is bonded to six equivalent I(2) atoms to form edge-sharing PrI6 octahedra. All Pr(2)-I(2) bond lengths are 3.18 Å. Fe(1) is bonded in an octahedral geometry to six equivalent Pr(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to three equivalent Pr(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Pr(2) and two equivalent Pr(1) atoms.

[CIF] data_Pr7FeI12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.023 _cell_length_b 10.023 _cell_length_c 10.023 _cell_angle_alpha 107.267 _cell_angle_beta 107.267 _cell_angle_gamma 107.267 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr7FeI12 _chemical_formula_sum 'Pr7 Fe1 I12' _cell_volume 832.504 _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 Pr Pr0 1 0.801 0.530 0.599 1.0 Pr Pr1 1 0.530 0.599 0.801 1.0 Pr Pr2 1 0.199 0.470 0.401 1.0 Pr Pr3 1 0.470 0.401 0.199 1.0 Pr Pr4 1 0.000 0.000 0.000 1.0 Pr Pr5 1 0.599 0.801 0.530 1.0 Pr Pr6 1 0.401 0.199 0.470 1.0 Fe Fe7 1 0.500 0.500 0.500 1.0 I I8 1 0.730 0.185 0.576 1.0 I I9 1 0.972 0.892 0.657 1.0 I I10 1 0.576 0.730 0.185 1.0 I I11 1 0.108 0.343 0.028 1.0 I I12 1 0.657 0.972 0.892 1.0 I I13 1 0.892 0.657 0.972 1.0 I I14 1 0.028 0.108 0.343 1.0 I I15 1 0.815 0.424 0.270 1.0 I I16 1 0.343 0.028 0.108 1.0 I I17 1 0.270 0.815 0.424 1.0 I I18 1 0.185 0.576 0.730 1.0 I I19 1 0.424 0.270 0.815 1.0 [/CIF]

Hf9W4O3

P6_3/mmc

hexagonal

Hf9W4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent W(1) and two equivalent O(1) atoms. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one W(2), three equivalent W(1), and two equivalent O(1) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 12-coordinate geometry to two equivalent Hf(1), six equivalent Hf(2), two equivalent W(1), and two equivalent W(2) atoms. In the second W site, W(2) is bonded to six equivalent Hf(2) and six equivalent W(1) atoms to form WHf6W6 cuboctahedra that share edges with six equivalent O(1)Hf6 octahedra and faces with two equivalent W(2)Hf6W6 cuboctahedra. O(1) is bonded to two equivalent Hf(1) and four equivalent Hf(2) atoms to form OHf6 octahedra that share corners with six equivalent O(1)Hf6 octahedra and edges with two equivalent W(2)Hf6W6 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-43°.

Hf9W4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent W(1) and two equivalent O(1) atoms. Both Hf(1)-W(1) bond lengths are 2.89 Å. Both Hf(1)-O(1) bond lengths are 2.24 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one W(2), three equivalent W(1), and two equivalent O(1) atoms. The Hf(2)-W(2) bond length is 3.14 Å. There is one shorter (3.03 Å) and two longer (3.11 Å) Hf(2)-W(1) bond lengths. Both Hf(2)-O(1) bond lengths are 2.33 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 12-coordinate geometry to two equivalent Hf(1), six equivalent Hf(2), two equivalent W(1), and two equivalent W(2) atoms. Both W(1)-W(1) bond lengths are 2.89 Å. Both W(1)-W(2) bond lengths are 2.70 Å. In the second W site, W(2) is bonded to six equivalent Hf(2) and six equivalent W(1) atoms to form WHf6W6 cuboctahedra that share edges with six equivalent O(1)Hf6 octahedra and faces with two equivalent W(2)Hf6W6 cuboctahedra. O(1) is bonded to two equivalent Hf(1) and four equivalent Hf(2) atoms to form OHf6 octahedra that share corners with six equivalent O(1)Hf6 octahedra and edges with two equivalent W(2)Hf6W6 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-43°.

[CIF] data_Hf9W4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.669 _cell_length_b 8.669 _cell_length_c 8.503 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf9W4O3 _chemical_formula_sum 'Hf18 W8 O6' _cell_volume 553.356 _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 0.453 0.905 0.250 1.0 Hf Hf1 1 0.547 0.095 0.750 1.0 Hf Hf2 1 0.095 0.547 0.250 1.0 Hf Hf3 1 0.905 0.453 0.750 1.0 Hf Hf4 1 0.453 0.547 0.250 1.0 Hf Hf5 1 0.547 0.453 0.750 1.0 Hf Hf6 1 0.206 0.411 0.564 1.0 Hf Hf7 1 0.794 0.589 0.436 1.0 Hf Hf8 1 0.589 0.794 0.564 1.0 Hf Hf9 1 0.794 0.589 0.064 1.0 Hf Hf10 1 0.411 0.206 0.436 1.0 Hf Hf11 1 0.206 0.411 0.936 1.0 Hf Hf12 1 0.206 0.794 0.564 1.0 Hf Hf13 1 0.411 0.206 0.064 1.0 Hf Hf14 1 0.794 0.206 0.436 1.0 Hf Hf15 1 0.589 0.794 0.936 1.0 Hf Hf16 1 0.794 0.206 0.064 1.0 Hf Hf17 1 0.206 0.794 0.936 1.0 W W18 1 0.111 0.222 0.250 1.0 W W19 1 0.889 0.778 0.750 1.0 W W20 1 0.778 0.889 0.250 1.0 W W21 1 0.222 0.111 0.750 1.0 W W22 1 0.111 0.889 0.250 1.0 W W23 1 0.889 0.111 0.750 1.0 W W24 1 0.000 0.000 0.000 1.0 W W25 1 0.000 0.000 0.500 1.0 O O26 1 0.500 0.000 0.000 1.0 O O27 1 0.000 0.500 0.000 1.0 O O28 1 0.500 0.000 0.500 1.0 O O29 1 0.500 0.500 0.000 1.0 O O30 1 0.000 0.500 0.500 1.0 O O31 1 0.500 0.500 0.500 1.0 [/CIF]

KCO2

Pbam

orthorhombic

KCO2 crystallizes in the orthorhombic Pbam space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one C(1) atom.

KCO2 crystallizes in the orthorhombic Pbam space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.79 Å) and two longer (2.83 Å) K(1)-O(1) bond lengths. There are two shorter (2.82 Å) and two longer (2.87 Å) K(1)-O(2) bond lengths. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one C(1) atom.

[CIF] data_KCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.395 _cell_length_b 6.112 _cell_length_c 10.892 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCO2 _chemical_formula_sum 'K4 C4 O8' _cell_volume 226.024 _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 0.500 0.904 0.850 1.0 K K1 1 0.500 0.096 0.150 1.0 K K2 1 0.500 0.404 0.650 1.0 K K3 1 0.500 0.596 0.350 1.0 C C4 1 0.000 0.430 0.939 1.0 C C5 1 0.000 0.930 0.561 1.0 C C6 1 0.000 0.070 0.439 1.0 C C7 1 0.000 0.570 0.061 1.0 O O8 1 0.000 0.535 0.839 1.0 O O9 1 0.000 0.035 0.661 1.0 O O10 1 0.000 0.225 0.951 1.0 O O11 1 0.000 0.965 0.339 1.0 O O12 1 0.000 0.275 0.451 1.0 O O13 1 0.000 0.775 0.049 1.0 O O14 1 0.000 0.465 0.161 1.0 O O15 1 0.000 0.725 0.549 1.0 [/CIF]

BaAl2Ge2

Pnma

orthorhombic

BaAl2Ge2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Al(2), five equivalent Al(1), three equivalent Ge(1), and four equivalent Ge(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to five equivalent Ba(1), one Ge(2), and three equivalent Ge(1) atoms to form distorted AlBa5Ge4 tetrahedra that share corners with eight equivalent Al(2)Ba4Ge4 tetrahedra, corners with eight equivalent Al(1)Ba5Ge4 tetrahedra, edges with two equivalent Al(1)Ba5Ge4 tetrahedra, faces with four equivalent Al(1)Ba5Ge4 tetrahedra, and faces with six equivalent Al(2)Ba4Ge4 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent Ba(1), one Ge(1), and three equivalent Ge(2) atoms to form distorted AlBa4Ge4 tetrahedra that share corners with six equivalent Al(2)Ba4Ge4 tetrahedra, corners with eight equivalent Al(1)Ba5Ge4 tetrahedra, edges with two equivalent Al(2)Ba4Ge4 tetrahedra, faces with two equivalent Al(2)Ba4Ge4 tetrahedra, and faces with six equivalent Al(1)Ba5Ge4 tetrahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Al(2), and three equivalent Al(1) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1), one Al(1), and three equivalent Al(2) atoms.

BaAl2Ge2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Al(2), five equivalent Al(1), three equivalent Ge(1), and four equivalent Ge(2) atoms. There are a spread of Ba(1)-Al(2) bond distances ranging from 3.42-3.88 Å. There are a spread of Ba(1)-Al(1) bond distances ranging from 3.72-3.85 Å. There is one shorter (3.31 Å) and two longer (3.36 Å) Ba(1)-Ge(1) bond lengths. There are two shorter (3.56 Å) and two longer (3.64 Å) Ba(1)-Ge(2) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to five equivalent Ba(1), one Ge(2), and three equivalent Ge(1) atoms to form distorted AlBa5Ge4 tetrahedra that share corners with eight equivalent Al(2)Ba4Ge4 tetrahedra, corners with eight equivalent Al(1)Ba5Ge4 tetrahedra, edges with two equivalent Al(1)Ba5Ge4 tetrahedra, faces with four equivalent Al(1)Ba5Ge4 tetrahedra, and faces with six equivalent Al(2)Ba4Ge4 tetrahedra. The Al(1)-Ge(2) bond length is 2.58 Å. There are two shorter (2.54 Å) and one longer (2.60 Å) Al(1)-Ge(1) bond length. In the second Al site, Al(2) is bonded to four equivalent Ba(1), one Ge(1), and three equivalent Ge(2) atoms to form distorted AlBa4Ge4 tetrahedra that share corners with six equivalent Al(2)Ba4Ge4 tetrahedra, corners with eight equivalent Al(1)Ba5Ge4 tetrahedra, edges with two equivalent Al(2)Ba4Ge4 tetrahedra, faces with two equivalent Al(2)Ba4Ge4 tetrahedra, and faces with six equivalent Al(1)Ba5Ge4 tetrahedra. The Al(2)-Ge(1) bond length is 2.60 Å. All Al(2)-Ge(2) bond lengths are 2.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Al(2), and three equivalent Al(1) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1), one Al(1), and three equivalent Al(2) atoms.

[CIF] data_Ba(AlGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.281 _cell_length_b 10.264 _cell_length_c 11.005 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(AlGe)2 _chemical_formula_sum 'Ba4 Al8 Ge8' _cell_volume 483.541 _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 0.750 0.252 0.325 1.0 Ba Ba1 1 0.750 0.752 0.175 1.0 Ba Ba2 1 0.250 0.748 0.675 1.0 Ba Ba3 1 0.250 0.248 0.825 1.0 Al Al4 1 0.250 0.042 0.117 1.0 Al Al5 1 0.750 0.900 0.453 1.0 Al Al6 1 0.750 0.458 0.617 1.0 Al Al7 1 0.750 0.400 0.047 1.0 Al Al8 1 0.250 0.600 0.953 1.0 Al Al9 1 0.250 0.542 0.383 1.0 Al Al10 1 0.750 0.958 0.883 1.0 Al Al11 1 0.250 0.100 0.547 1.0 Ge Ge12 1 0.250 0.353 0.540 1.0 Ge Ge13 1 0.750 0.647 0.460 1.0 Ge Ge14 1 0.250 0.476 0.157 1.0 Ge Ge15 1 0.750 0.524 0.843 1.0 Ge Ge16 1 0.750 0.024 0.657 1.0 Ge Ge17 1 0.250 0.853 0.960 1.0 Ge Ge18 1 0.250 0.976 0.343 1.0 Ge Ge19 1 0.750 0.147 0.040 1.0 [/CIF]

MgYb2Cu(GeO3)4

P1

triclinic

MgYb2Cu(GeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(5), one O(7), and one O(9) atom. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent Ge(1)O4 tetrahedra, corners with two equivalent Ge(2)O4 tetrahedra, corners with two equivalent Ge(3)O4 tetrahedra, and an edgeedge with one Ge(4)O4 trigonal pyramid. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(4), one O(6), and one O(8) atom. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(8), and one O(9) atom. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(1), one O(11), one O(5), and one O(7) atom to form GeO4 tetrahedra that share corners with two equivalent Yb(1)O7 pentagonal bipyramids, a cornercorner with one Ge(3)O4 tetrahedra, and a cornercorner with one Ge(4)O4 trigonal pyramid. In the second Ge site, Ge(2) is bonded to one O(10), one O(12), one O(2), and one O(6) atom to form GeO4 tetrahedra that share corners with two equivalent Yb(1)O7 pentagonal bipyramids, a cornercorner with one Ge(3)O4 tetrahedra, and a cornercorner with one Ge(4)O4 trigonal pyramid. In the third Ge site, Ge(3) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form GeO4 tetrahedra that share corners with two equivalent Yb(1)O7 pentagonal bipyramids, a cornercorner with one Ge(1)O4 tetrahedra, and a cornercorner with one Ge(2)O4 tetrahedra. In the fourth Ge site, Ge(4) is bonded to one O(12), one O(4), one O(5), and one O(8) atom to form GeO4 trigonal pyramids that share a cornercorner with one Ge(1)O4 tetrahedra, a cornercorner with one Ge(2)O4 tetrahedra, and an edgeedge with one Yb(1)O7 pentagonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Yb(1), one Yb(2), and one Ge(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one Yb(2), and one Ge(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Yb(1), one Yb(2), and one Ge(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Yb(1), one Ge(1), and one Ge(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Yb(2), one Ge(2), and one Ge(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ge(1), and one Ge(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Yb(2), one Cu(1), and one Ge(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Yb(1), one Cu(1), and one Ge(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Yb(1), one Cu(1), and one Ge(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Yb(2), one Cu(1), and one Ge(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mg(1), one Ge(2), and one Ge(4) atom.

MgYb2Cu(GeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(5), one O(7), and one O(9) atom. The Mg(1)-O(1) bond length is 2.17 Å. The Mg(1)-O(12) bond length is 2.08 Å. The Mg(1)-O(5) bond length is 2.11 Å. The Mg(1)-O(7) bond length is 1.98 Å. The Mg(1)-O(9) bond length is 2.06 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent Ge(1)O4 tetrahedra, corners with two equivalent Ge(2)O4 tetrahedra, corners with two equivalent Ge(3)O4 tetrahedra, and an edgeedge with one Ge(4)O4 trigonal pyramid. The Yb(1)-O(1) bond length is 2.35 Å. The Yb(1)-O(10) bond length is 2.31 Å. The Yb(1)-O(2) bond length is 2.52 Å. The Yb(1)-O(3) bond length is 2.32 Å. The Yb(1)-O(4) bond length is 2.30 Å. The Yb(1)-O(5) bond length is 2.60 Å. The Yb(1)-O(9) bond length is 2.44 Å. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(4), one O(6), and one O(8) atom. The Yb(2)-O(1) bond length is 2.93 Å. The Yb(2)-O(11) bond length is 2.34 Å. The Yb(2)-O(2) bond length is 2.37 Å. The Yb(2)-O(3) bond length is 2.40 Å. The Yb(2)-O(4) bond length is 2.26 Å. The Yb(2)-O(6) bond length is 2.46 Å. The Yb(2)-O(8) bond length is 2.29 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(8), and one O(9) atom. The Cu(1)-O(10) bond length is 1.92 Å. The Cu(1)-O(11) bond length is 1.99 Å. The Cu(1)-O(8) bond length is 1.94 Å. The Cu(1)-O(9) bond length is 2.12 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(1), one O(11), one O(5), and one O(7) atom to form GeO4 tetrahedra that share corners with two equivalent Yb(1)O7 pentagonal bipyramids, a cornercorner with one Ge(3)O4 tetrahedra, and a cornercorner with one Ge(4)O4 trigonal pyramid. The Ge(1)-O(1) bond length is 1.74 Å. The Ge(1)-O(11) bond length is 1.74 Å. The Ge(1)-O(5) bond length is 1.81 Å. The Ge(1)-O(7) bond length is 1.84 Å. In the second Ge site, Ge(2) is bonded to one O(10), one O(12), one O(2), and one O(6) atom to form GeO4 tetrahedra that share corners with two equivalent Yb(1)O7 pentagonal bipyramids, a cornercorner with one Ge(3)O4 tetrahedra, and a cornercorner with one Ge(4)O4 trigonal pyramid. The Ge(2)-O(10) bond length is 1.76 Å. The Ge(2)-O(12) bond length is 1.84 Å. The Ge(2)-O(2) bond length is 1.73 Å. The Ge(2)-O(6) bond length is 1.80 Å. In the third Ge site, Ge(3) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form GeO4 tetrahedra that share corners with two equivalent Yb(1)O7 pentagonal bipyramids, a cornercorner with one Ge(1)O4 tetrahedra, and a cornercorner with one Ge(2)O4 tetrahedra. The Ge(3)-O(3) bond length is 1.71 Å. The Ge(3)-O(6) bond length is 1.81 Å. The Ge(3)-O(7) bond length is 1.82 Å. The Ge(3)-O(9) bond length is 1.79 Å. In the fourth Ge site, Ge(4) is bonded to one O(12), one O(4), one O(5), and one O(8) atom to form GeO4 trigonal pyramids that share a cornercorner with one Ge(1)O4 tetrahedra, a cornercorner with one Ge(2)O4 tetrahedra, and an edgeedge with one Yb(1)O7 pentagonal bipyramid. The Ge(4)-O(12) bond length is 1.85 Å. The Ge(4)-O(4) bond length is 1.71 Å. The Ge(4)-O(5) bond length is 1.88 Å. The Ge(4)-O(8) bond length is 1.73 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), one Yb(2), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Yb(1), one Yb(2), and one Ge(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one Yb(2), and one Ge(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Yb(1), one Yb(2), and one Ge(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Yb(1), one Ge(1), and one Ge(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Yb(2), one Ge(2), and one Ge(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ge(1), and one Ge(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Yb(2), one Cu(1), and one Ge(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Yb(1), one Cu(1), and one Ge(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Yb(1), one Cu(1), and one Ge(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Yb(2), one Cu(1), and one Ge(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mg(1), one Ge(2), and one Ge(4) atom.

[CIF] data_Yb2MgCu(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.230 _cell_length_b 7.307 _cell_length_c 7.519 _cell_angle_alpha 69.339 _cell_angle_beta 89.494 _cell_angle_gamma 75.209 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2MgCu(GeO3)4 _chemical_formula_sum 'Yb2 Mg1 Cu1 Ge4 O12' _cell_volume 258.920 _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 0.035 0.772 0.439 1.0 Yb Yb1 1 0.991 0.241 0.545 1.0 Mg Mg2 1 0.076 0.647 0.939 1.0 Cu Cu3 1 0.007 0.023 1.000 1.0 Ge Ge4 1 0.534 0.834 0.790 1.0 Ge Ge5 1 0.471 0.161 0.221 1.0 Ge Ge6 1 0.555 0.584 0.241 1.0 Ge Ge7 1 0.453 0.397 0.768 1.0 O O8 1 0.826 0.865 0.685 1.0 O O9 1 0.248 0.059 0.370 1.0 O O10 1 0.735 0.590 0.427 1.0 O O11 1 0.255 0.433 0.572 1.0 O O12 1 0.360 0.673 0.737 1.0 O O13 1 0.621 0.312 0.309 1.0 O O14 1 0.713 0.654 0.020 1.0 O O15 1 0.788 0.269 0.809 1.0 O O16 1 0.214 0.716 0.157 1.0 O O17 1 0.743 0.989 0.178 1.0 O O18 1 0.282 0.030 0.815 1.0 O O19 1 0.289 0.347 0.993 1.0 [/CIF]

Ru2HfAl

Fm-3m

cubic

Ru2HfAl is Heusler structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Hf(1) and four equivalent Al(1) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms.

Ru2HfAl is Heusler structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. All Hf(1)-Ru(1) bond lengths are 2.70 Å. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Hf(1) and four equivalent Al(1) atoms. All Ru(1)-Al(1) bond lengths are 2.70 Å. Al(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms.

[CIF] data_HfAlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.402 _cell_length_b 4.402 _cell_length_c 4.402 _cell_angle_alpha 60.002 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlRu2 _chemical_formula_sum 'Hf1 Al1 Ru2' _cell_volume 60.318 _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 0.750 0.750 0.750 1.0 Al Al1 1 0.250 0.250 0.250 1.0 Ru Ru2 1 0.000 1.000 0.000 1.0 Ru Ru3 1 0.500 0.500 0.500 1.0 [/CIF]

Yb(CeS2)2

I-42d

tetragonal

Yb(CeS2)2 crystallizes in the tetragonal I-42d space group. Yb(1) is bonded to eight equivalent S(1) atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with eight equivalent Ce(1)S8 hexagonal bipyramids. Ce(1) is bonded to eight equivalent S(1) atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent Yb(1)S8 hexagonal bipyramids, corners with four equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Ce(1)S8 hexagonal bipyramids, faces with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with four equivalent Ce(1)S8 hexagonal bipyramids. S(1) is bonded to two equivalent Yb(1) and four equivalent Ce(1) atoms to form a mixture of distorted face, corner, and edge-sharing SYb2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°.

Yb(CeS2)2 crystallizes in the tetragonal I-42d space group. Yb(1) is bonded to eight equivalent S(1) atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with eight equivalent Ce(1)S8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.06 Å) Yb(1)-S(1) bond lengths. Ce(1) is bonded to eight equivalent S(1) atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent Yb(1)S8 hexagonal bipyramids, corners with four equivalent Ce(1)S8 hexagonal bipyramids, edges with four equivalent Ce(1)S8 hexagonal bipyramids, faces with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with four equivalent Ce(1)S8 hexagonal bipyramids. There are a spread of Ce(1)-S(1) bond distances ranging from 2.86-3.06 Å. S(1) is bonded to two equivalent Yb(1) and four equivalent Ce(1) atoms to form a mixture of distorted face, corner, and edge-sharing SYb2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 17-50°.

[CIF] data_Yb(CeS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.383 _cell_length_b 7.383 _cell_length_c 7.383 _cell_angle_alpha 109.679 _cell_angle_beta 109.679 _cell_angle_gamma 109.055 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(CeS2)2 _chemical_formula_sum 'Yb2 Ce4 S8' _cell_volume 309.778 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.500 0.500 0.000 1.0 Yb Yb1 1 0.250 0.750 0.500 1.0 Ce Ce2 1 0.003 0.625 0.878 1.0 Ce Ce3 1 0.875 0.997 0.622 1.0 Ce Ce4 1 0.747 0.125 0.122 1.0 Ce Ce5 1 0.375 0.253 0.378 1.0 S S6 1 0.124 0.376 0.104 1.0 S S7 1 0.126 0.374 0.604 1.0 S S8 1 0.771 0.522 0.396 1.0 S S9 1 0.624 0.728 0.748 1.0 S S10 1 0.272 0.021 0.896 1.0 S S11 1 0.478 0.874 0.248 1.0 S S12 1 0.979 0.876 0.252 1.0 S S13 1 0.626 0.229 0.752 1.0 [/CIF]

MnS2

P2_1/c

monoclinic

MnS2 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded in a 5-coordinate geometry to two equivalent S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted water-like geometry to two equivalent Mn(1) atoms. In the second S site, S(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms.

MnS2 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded in a 5-coordinate geometry to two equivalent S(2) and three equivalent S(1) atoms. There is one shorter (2.20 Å) and one longer (2.25 Å) Mn(1)-S(2) bond length. There are a spread of Mn(1)-S(1) bond distances ranging from 2.16-2.43 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted water-like geometry to two equivalent Mn(1) atoms. In the second S site, S(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms.

[CIF] data_MnS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.043 _cell_length_b 5.880 _cell_length_c 6.110 _cell_angle_alpha 65.366 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnS2 _chemical_formula_sum 'Mn4 S8' _cell_volume 230.007 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.437 0.288 0.468 1.0 Mn Mn1 1 0.937 0.712 0.032 1.0 Mn Mn2 1 0.563 0.712 0.532 1.0 Mn Mn3 1 0.063 0.288 0.968 1.0 S S4 1 0.146 0.435 0.237 1.0 S S5 1 0.646 0.565 0.263 1.0 S S6 1 0.854 0.565 0.763 1.0 S S7 1 0.354 0.435 0.737 1.0 S S8 1 0.925 0.954 0.236 1.0 S S9 1 0.425 0.046 0.264 1.0 S S10 1 0.075 0.046 0.764 1.0 S S11 1 0.575 0.954 0.736 1.0 [/CIF]

Mg2HoCe

Fm-3m

cubic

Mg2HoCe is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Ho(1) and four equivalent Ce(1) atoms. Ho(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Mg(1) atoms. Ce(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

Mg2HoCe is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Ho(1) and four equivalent Ce(1) atoms. All Mg(1)-Ho(1) bond lengths are 3.31 Å. All Mg(1)-Ce(1) bond lengths are 3.31 Å. Ho(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Mg(1) atoms. Ce(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

[CIF] data_CeHoMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.398 _cell_length_b 5.398 _cell_length_c 5.398 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeHoMg2 _chemical_formula_sum 'Ce1 Ho1 Mg2' _cell_volume 111.205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.500 0.500 0.500 1.0 Ho Ho1 1 0.000 0.000 0.000 1.0 Mg Mg2 1 0.750 0.750 0.750 1.0 Mg Mg3 1 0.250 0.250 0.250 1.0 [/CIF]

TiPtPb

F-43m

cubic

TiPtPb is half-Heusler structured and crystallizes in the cubic F-43m space group. Ti(1) is bonded in a body-centered cubic geometry to four equivalent Pt(1) and four equivalent Pb(1) atoms. Pt(1) is bonded to four equivalent Ti(1) atoms to form PtTi4 tetrahedra that share corners with four equivalent Pb(1)Ti4 tetrahedra, corners with twelve equivalent Pt(1)Ti4 tetrahedra, and edges with six equivalent Pb(1)Ti4 tetrahedra. Pb(1) is bonded to four equivalent Ti(1) atoms to form PbTi4 tetrahedra that share corners with four equivalent Pt(1)Ti4 tetrahedra, corners with twelve equivalent Pb(1)Ti4 tetrahedra, and edges with six equivalent Pt(1)Ti4 tetrahedra.

TiPtPb is half-Heusler structured and crystallizes in the cubic F-43m space group. Ti(1) is bonded in a body-centered cubic geometry to four equivalent Pt(1) and four equivalent Pb(1) atoms. All Ti(1)-Pt(1) bond lengths are 2.76 Å. All Ti(1)-Pb(1) bond lengths are 2.76 Å. Pt(1) is bonded to four equivalent Ti(1) atoms to form PtTi4 tetrahedra that share corners with four equivalent Pb(1)Ti4 tetrahedra, corners with twelve equivalent Pt(1)Ti4 tetrahedra, and edges with six equivalent Pb(1)Ti4 tetrahedra. Pb(1) is bonded to four equivalent Ti(1) atoms to form PbTi4 tetrahedra that share corners with four equivalent Pt(1)Ti4 tetrahedra, corners with twelve equivalent Pb(1)Ti4 tetrahedra, and edges with six equivalent Pt(1)Ti4 tetrahedra.

[CIF] data_TiPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.505 _cell_length_b 4.505 _cell_length_c 4.505 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPtPb _chemical_formula_sum 'Ti1 Pt1 Pb1' _cell_volume 64.651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.750 0.750 0.750 1.0 Pt Pt1 1 0.500 0.500 0.500 1.0 Pb Pb2 1 0.000 0.000 0.000 1.0 [/CIF]

BiRhO3

Pnma

orthorhombic

BiRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Rh(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Rh(1) and three equivalent Bi(1) atoms. In the second O site, O(2) is bonded to two equivalent Rh(1) and two equivalent Bi(1) atoms to form distorted corner-sharing OBi2Rh2 trigonal pyramids.

BiRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Rh(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. Both Rh(1)-O(2) bond lengths are 2.08 Å. There are two shorter (2.11 Å) and two longer (2.12 Å) Rh(1)-O(1) bond lengths. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There is one shorter (2.26 Å) and one longer (2.41 Å) Bi(1)-O(2) bond length. There are a spread of Bi(1)-O(1) bond distances ranging from 2.35-2.73 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Rh(1) and three equivalent Bi(1) atoms. In the second O site, O(2) is bonded to two equivalent Rh(1) and two equivalent Bi(1) atoms to form distorted corner-sharing OBi2Rh2 trigonal pyramids.

[CIF] data_BiRhO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.440 _cell_length_b 5.921 _cell_length_c 7.812 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiRhO3 _chemical_formula_sum 'Bi4 Rh4 O12' _cell_volume 251.649 _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 Bi Bi0 1 0.017 0.933 0.750 1.0 Bi Bi1 1 0.483 0.433 0.750 1.0 Bi Bi2 1 0.983 0.067 0.250 1.0 Bi Bi3 1 0.517 0.567 0.250 1.0 Rh Rh4 1 0.000 0.500 0.500 1.0 Rh Rh5 1 0.000 0.500 0.000 1.0 Rh Rh6 1 0.500 0.000 0.500 1.0 Rh Rh7 1 0.500 0.000 0.000 1.0 O O8 1 0.674 0.313 0.047 1.0 O O9 1 0.674 0.313 0.453 1.0 O O10 1 0.326 0.687 0.953 1.0 O O11 1 0.879 0.546 0.750 1.0 O O12 1 0.826 0.813 0.047 1.0 O O13 1 0.826 0.813 0.453 1.0 O O14 1 0.379 0.954 0.250 1.0 O O15 1 0.621 0.046 0.750 1.0 O O16 1 0.326 0.687 0.547 1.0 O O17 1 0.174 0.187 0.953 1.0 O O18 1 0.174 0.187 0.547 1.0 O O19 1 0.121 0.454 0.250 1.0 [/CIF]

NaBaHg2

Fm-3m

cubic

NaBaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to four equivalent Na(1) and four equivalent Ba(1) atoms.

NaBaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. All Na(1)-Hg(1) bond lengths are 3.45 Å. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. All Ba(1)-Hg(1) bond lengths are 3.45 Å. Hg(1) is bonded in a body-centered cubic geometry to four equivalent Na(1) and four equivalent Ba(1) atoms.

[CIF] data_BaNaHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.632 _cell_length_b 5.632 _cell_length_c 5.632 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaHg2 _chemical_formula_sum 'Ba1 Na1 Hg2' _cell_volume 126.330 _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 0.250 0.250 0.250 1.0 Na Na1 1 0.750 0.750 0.750 1.0 Hg Hg2 1 0.000 0.000 0.000 1.0 Hg Hg3 1 0.500 0.500 0.500 1.0 [/CIF]

K2WO4

P2_1/c

monoclinic

K2WO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second K site, K(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form KO6 octahedra that share corners with six equivalent W(1)O4 tetrahedra and edges with two equivalent K(2)O6 octahedra. W(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form WO4 tetrahedra that share corners with six equivalent K(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one W(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one W(1) atom. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent K(2), and one W(1) atom to form distorted corner-sharing OK4W trigonal bipyramids.

K2WO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The K(1)-O(1) bond length is 2.65 Å. The K(1)-O(2) bond length is 2.65 Å. The K(1)-O(3) bond length is 2.81 Å. There is one shorter (2.97 Å) and one longer (3.07 Å) K(1)-O(4) bond length. In the second K site, K(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form KO6 octahedra that share corners with six equivalent W(1)O4 tetrahedra and edges with two equivalent K(2)O6 octahedra. The K(2)-O(1) bond length is 2.71 Å. The K(2)-O(2) bond length is 2.69 Å. There is one shorter (2.77 Å) and one longer (2.79 Å) K(2)-O(3) bond length. Both K(2)-O(4) bond lengths are 2.73 Å. W(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form WO4 tetrahedra that share corners with six equivalent K(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. The W(1)-O(1) bond length is 1.78 Å. The W(1)-O(2) bond length is 1.78 Å. The W(1)-O(3) bond length is 1.80 Å. The W(1)-O(4) bond length is 1.80 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one W(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one W(1) atom. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent K(2), and one W(1) atom to form distorted corner-sharing OK4W trigonal bipyramids.

[CIF] data_K2WO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.020 _cell_length_b 6.227 _cell_length_c 8.074 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 115.992 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2WO4 _chemical_formula_sum 'K4 W2 O8' _cell_volume 272.076 _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 0.825 0.212 0.250 1.0 K K1 1 0.500 0.500 0.500 1.0 K K2 1 0.500 0.500 1.000 1.0 K K3 1 0.175 0.788 0.750 1.0 O O4 1 0.766 0.259 0.929 1.0 O O5 1 0.766 0.259 0.571 1.0 O O6 1 0.178 0.240 0.750 1.0 O O7 1 0.301 0.177 0.250 1.0 O O8 1 0.699 0.823 0.750 1.0 O O9 1 0.822 0.760 0.250 1.0 O O10 1 0.234 0.741 0.071 1.0 O O11 1 0.234 0.741 0.429 1.0 W W12 1 0.850 0.144 0.750 1.0 W W13 1 0.150 0.856 0.250 1.0 [/CIF]

AcFeO3

Pm-3m

cubic

AcFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Ac(1) is bonded to twelve equivalent O(1) atoms to form AcO12 cuboctahedra that share corners with twelve equivalent Ac(1)O12 cuboctahedra, faces with six equivalent Ac(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ac(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ac(1) and two equivalent Fe(1) atoms.

AcFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Ac(1) is bonded to twelve equivalent O(1) atoms to form AcO12 cuboctahedra that share corners with twelve equivalent Ac(1)O12 cuboctahedra, faces with six equivalent Ac(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. All Ac(1)-O(1) bond lengths are 2.80 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ac(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(1)-O(1) bond lengths are 1.98 Å. O(1) is bonded in a distorted linear geometry to four equivalent Ac(1) and two equivalent Fe(1) atoms.

[CIF] data_AcFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.954 _cell_length_b 3.954 _cell_length_c 3.954 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcFeO3 _chemical_formula_sum 'Ac1 Fe1 O3' _cell_volume 61.797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 1.000 1.0 O O3 1 0.500 1.000 0.500 1.0 O O4 1 1.000 0.500 0.500 1.0 [/CIF]

NiZnP2O7

P-1

triclinic

NiZnP2O7 crystallizes in the triclinic P-1 space group. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, an edgeedge with one Ni(1)O6 octahedra, and an edgeedge with one Zn(1)O5 trigonal bipyramid. Zn(1) is bonded to one O(2), one O(3), one O(7), and two equivalent O(5) atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, and an edgeedge with one Zn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-59°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-65°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(2) atom.

NiZnP2O7 crystallizes in the triclinic P-1 space group. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, an edgeedge with one Ni(1)O6 octahedra, and an edgeedge with one Zn(1)O5 trigonal bipyramid. The Ni(1)-O(2) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.49 Å. The Ni(1)-O(4) bond length is 2.03 Å. The Ni(1)-O(7) bond length is 2.08 Å. There is one shorter (2.02 Å) and one longer (2.13 Å) Ni(1)-O(6) bond length. Zn(1) is bonded to one O(2), one O(3), one O(7), and two equivalent O(5) atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, and an edgeedge with one Zn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. The Zn(1)-O(2) bond length is 2.14 Å. The Zn(1)-O(3) bond length is 2.04 Å. The Zn(1)-O(7) bond length is 2.13 Å. There is one shorter (2.09 Å) and one longer (2.11 Å) Zn(1)-O(5) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-59°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-65°. The P(2)-O(1) bond length is 1.64 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(2) atom.

[CIF] data_ZnNiP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.190 _cell_length_b 6.421 _cell_length_c 6.848 _cell_angle_alpha 68.406 _cell_angle_beta 78.903 _cell_angle_gamma 80.917 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiP2O7 _chemical_formula_sum 'Zn2 Ni2 P4 O14' _cell_volume 247.223 _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 Ni Ni0 1 0.656 0.094 0.782 1.0 Ni Ni1 1 0.344 0.906 0.219 1.0 O O2 1 0.742 0.628 0.450 1.0 O O3 1 0.258 0.372 0.550 1.0 O O4 1 0.991 0.072 0.731 1.0 O O5 1 0.009 0.927 0.269 1.0 O O6 1 0.635 0.235 0.394 1.0 O O7 1 0.365 0.765 0.606 1.0 O O8 1 0.412 0.598 0.188 1.0 O O9 1 0.588 0.402 0.812 1.0 O O10 1 0.964 0.630 0.114 1.0 O O11 1 0.036 0.370 0.886 1.0 O O12 1 0.666 0.955 0.114 1.0 O O13 1 0.334 0.045 0.886 1.0 O O14 1 0.276 0.214 0.263 1.0 O O15 1 0.724 0.786 0.737 1.0 P P16 1 0.152 0.207 0.772 1.0 P P17 1 0.848 0.793 0.228 1.0 P P18 1 0.593 0.644 0.670 1.0 P P19 1 0.407 0.356 0.330 1.0 Zn Zn20 1 0.938 0.281 0.212 1.0 Zn Zn21 1 0.061 0.719 0.788 1.0 [/CIF]

Re3Sb

Fm-3m

cubic

Re3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted body-centered cubic geometry to four equivalent Re(2) and four equivalent Sb(1) atoms. In the second Re site, Re(2) is bonded in a 14-coordinate geometry to eight equivalent Re(1) and six equivalent Sb(1) atoms. Sb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Re(2) and eight equivalent Re(1) atoms.

Re3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted body-centered cubic geometry to four equivalent Re(2) and four equivalent Sb(1) atoms. All Re(1)-Re(2) bond lengths are 2.77 Å. All Re(1)-Sb(1) bond lengths are 2.77 Å. In the second Re site, Re(2) is bonded in a 14-coordinate geometry to eight equivalent Re(1) and six equivalent Sb(1) atoms. All Re(2)-Sb(1) bond lengths are 3.20 Å. Sb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Re(2) and eight equivalent Re(1) atoms.

[CIF] data_Re3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.521 _cell_length_b 4.521 _cell_length_c 4.521 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Sb _chemical_formula_sum 'Re3 Sb1' _cell_volume 65.324 _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 Re Re0 1 0.250 0.250 0.250 1.0 Re Re1 1 0.750 0.750 0.750 1.0 Re Re2 1 0.500 0.500 0.500 1.0 Sb Sb3 1 0.000 0.000 0.000 1.0 [/CIF]

Ca(MnS2)2

I4_1/amd

tetragonal

Ca(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. Mn(1) is bonded to six equivalent S(1) atoms to form distorted MnS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SCaMn3 tetrahedra.

Ca(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. All Ca(1)-S(1) bond lengths are 2.68 Å. Mn(1) is bonded to six equivalent S(1) atoms to form distorted MnS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. There are four shorter (2.36 Å) and two longer (2.90 Å) Mn(1)-S(1) bond lengths. S(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SCaMn3 tetrahedra.

[CIF] data_Ca(MnS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.995 _cell_length_b 7.995 _cell_length_c 7.995 _cell_angle_alpha 127.397 _cell_angle_beta 127.397 _cell_angle_gamma 77.603 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(MnS2)2 _chemical_formula_sum 'Ca2 Mn4 S8' _cell_volume 312.734 _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 0.500 0.500 0.000 1.0 Ca Ca1 1 0.250 0.750 0.500 1.0 Mn Mn2 1 0.875 0.125 0.250 1.0 Mn Mn3 1 0.375 0.125 0.250 1.0 Mn Mn4 1 0.875 0.625 0.750 1.0 Mn Mn5 1 0.875 0.125 0.750 1.0 S S6 1 0.675 0.893 0.782 1.0 S S7 1 0.107 0.889 0.782 1.0 S S8 1 0.107 0.325 0.218 1.0 S S9 1 0.075 0.357 0.718 1.0 S S10 1 0.639 0.357 0.282 1.0 S S11 1 0.643 0.361 0.718 1.0 S S12 1 0.111 0.893 0.218 1.0 S S13 1 0.643 0.925 0.282 1.0 [/CIF]

LiSH

Ama2

orthorhombic

LiSH crystallizes in the orthorhombic Ama2 space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. H(1) is bonded in a single-bond geometry to one S(1) atom. S(1) is bonded to four equivalent Li(1) and one H(1) atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids.

LiSH crystallizes in the orthorhombic Ama2 space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Li(1)-S(1) bond lengths. H(1) is bonded in a single-bond geometry to one S(1) atom. The H(1)-S(1) bond length is 1.34 Å. S(1) is bonded to four equivalent Li(1) and one H(1) atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids.

[CIF] data_LiHS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.095 _cell_length_b 3.920 _cell_length_c 3.920 _cell_angle_alpha 91.163 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHS _chemical_formula_sum 'Li2 H2 S2' _cell_volume 93.657 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.503 0.503 1.0 Li Li1 1 0.500 0.503 0.503 1.0 H H2 1 0.750 0.986 0.130 1.0 H H3 1 0.250 0.130 0.986 1.0 S S4 1 0.250 0.472 1.000 1.0 S S5 1 0.750 1.000 0.472 1.0 [/CIF]

RbCO2

Pbam

orthorhombic

RbCO2 crystallizes in the orthorhombic Pbam space group. Rb(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one C(1) atom.

RbCO2 crystallizes in the orthorhombic Pbam space group. Rb(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Rb(1)-O(1) bond lengths. There are two shorter (2.98 Å) and two longer (3.01 Å) Rb(1)-O(2) bond lengths. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one C(1) atom.

[CIF] data_RbCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.593 _cell_length_b 6.296 _cell_length_c 11.296 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCO2 _chemical_formula_sum 'Rb4 C4 O8' _cell_volume 255.517 _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 0.500 0.095 0.151 1.0 Rb Rb1 1 0.500 0.405 0.651 1.0 Rb Rb2 1 0.500 0.905 0.849 1.0 Rb Rb3 1 0.500 0.595 0.349 1.0 C C4 1 0.000 0.068 0.441 1.0 C C5 1 0.000 0.568 0.059 1.0 C C6 1 0.000 0.932 0.559 1.0 C C7 1 0.000 0.432 0.941 1.0 O O8 1 0.000 0.467 0.155 1.0 O O9 1 0.000 0.267 0.452 1.0 O O10 1 0.000 0.233 0.952 1.0 O O11 1 0.000 0.967 0.345 1.0 O O12 1 0.000 0.033 0.655 1.0 O O13 1 0.000 0.533 0.845 1.0 O O14 1 0.000 0.733 0.548 1.0 O O15 1 0.000 0.767 0.048 1.0 [/CIF]

Sr11Ga4Sn3

Fm-3m

cubic

Sr11Ga4Sn3 crystallizes in the cubic Fm-3m space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to three equivalent Ga(1) and three equivalent Sn(1) atoms. In the second Sr site, Sr(2) is bonded in a distorted square co-planar geometry to one Sr(3), two equivalent Ga(1), and two equivalent Sn(1) atoms. In the third Sr site, Sr(3) is bonded in a cuboctahedral geometry to twelve equivalent Sr(2) atoms. In the fourth Sr site, Sr(4) is bonded in an octahedral geometry to six equivalent Sn(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Sr(1), three equivalent Sr(2), and three equivalent Ga(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to one Sr(4), four equivalent Sr(1), and four equivalent Sr(2) atoms.

Sr11Ga4Sn3 crystallizes in the cubic Fm-3m space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to three equivalent Ga(1) and three equivalent Sn(1) atoms. All Sr(1)-Ga(1) bond lengths are 3.41 Å. All Sr(1)-Sn(1) bond lengths are 3.53 Å. In the second Sr site, Sr(2) is bonded in a distorted square co-planar geometry to one Sr(3), two equivalent Ga(1), and two equivalent Sn(1) atoms. The Sr(2)-Sr(3) bond length is 4.10 Å. Both Sr(2)-Ga(1) bond lengths are 3.42 Å. Both Sr(2)-Sn(1) bond lengths are 3.52 Å. In the third Sr site, Sr(3) is bonded in a cuboctahedral geometry to twelve equivalent Sr(2) atoms. In the fourth Sr site, Sr(4) is bonded in an octahedral geometry to six equivalent Sn(1) atoms. All Sr(4)-Sn(1) bond lengths are 3.75 Å. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Sr(1), three equivalent Sr(2), and three equivalent Ga(1) atoms. All Ga(1)-Ga(1) bond lengths are 2.76 Å. Sn(1) is bonded in a 9-coordinate geometry to one Sr(4), four equivalent Sr(1), and four equivalent Sr(2) atoms.

[CIF] data_Sr11Ga4Sn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.244 _cell_length_b 12.244 _cell_length_c 12.244 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr11Ga4Sn3 _chemical_formula_sum 'Sr22 Ga8 Sn6' _cell_volume 1298.082 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.869 0.869 0.392 1.0 Sr Sr1 1 0.608 0.131 0.131 1.0 Sr Sr2 1 0.869 0.392 0.869 1.0 Sr Sr3 1 0.131 0.131 0.131 1.0 Sr Sr4 1 0.392 0.869 0.869 1.0 Sr Sr5 1 0.869 0.869 0.869 1.0 Sr Sr6 1 0.166 0.834 0.500 1.0 Sr Sr7 1 0.834 0.500 0.500 1.0 Sr Sr8 1 0.131 0.131 0.608 1.0 Sr Sr9 1 0.834 0.166 0.500 1.0 Sr Sr10 1 0.166 0.500 0.500 1.0 Sr Sr11 1 0.131 0.608 0.131 1.0 Sr Sr12 1 0.500 0.500 0.166 1.0 Sr Sr13 1 0.500 0.166 0.834 1.0 Sr Sr14 1 0.500 0.834 0.166 1.0 Sr Sr15 1 0.500 0.500 0.500 1.0 Sr Sr16 1 0.500 0.500 0.834 1.0 Sr Sr17 1 0.500 0.166 0.500 1.0 Sr Sr18 1 0.166 0.500 0.834 1.0 Sr Sr19 1 0.000 0.000 0.000 1.0 Sr Sr20 1 0.500 0.834 0.500 1.0 Sr Sr21 1 0.834 0.500 0.166 1.0 Ga Ga22 1 0.694 0.919 0.694 1.0 Ga Ga23 1 0.694 0.694 0.919 1.0 Ga Ga24 1 0.694 0.694 0.694 1.0 Ga Ga25 1 0.306 0.081 0.306 1.0 Ga Ga26 1 0.919 0.694 0.694 1.0 Ga Ga27 1 0.306 0.306 0.081 1.0 Ga Ga28 1 0.081 0.306 0.306 1.0 Ga Ga29 1 0.306 0.306 0.306 1.0 Sn Sn30 1 0.783 0.217 0.783 1.0 Sn Sn31 1 0.783 0.217 0.217 1.0 Sn Sn32 1 0.217 0.783 0.217 1.0 Sn Sn33 1 0.217 0.783 0.783 1.0 Sn Sn34 1 0.783 0.783 0.217 1.0 Sn Sn35 1 0.217 0.217 0.783 1.0 [/CIF]

Er2Au

Pnma

orthorhombic

Er2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to four equivalent Au(1) atoms to form a mixture of edge and corner-sharing ErAu4 tetrahedra. In the second Er site, Er(2) is bonded in a 3-coordinate geometry to five equivalent Au(1) atoms. Au(1) is bonded in a 9-coordinate geometry to four equivalent Er(1) and five equivalent Er(2) atoms.

Er2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to four equivalent Au(1) atoms to form a mixture of edge and corner-sharing ErAu4 tetrahedra. There are a spread of Er(1)-Au(1) bond distances ranging from 2.84-3.01 Å. In the second Er site, Er(2) is bonded in a 3-coordinate geometry to five equivalent Au(1) atoms. There are a spread of Er(2)-Au(1) bond distances ranging from 2.89-3.59 Å. Au(1) is bonded in a 9-coordinate geometry to four equivalent Er(1) and five equivalent Er(2) atoms.

[CIF] data_Er2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.894 _cell_length_b 7.008 _cell_length_c 8.782 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Au _chemical_formula_sum 'Er8 Au4' _cell_volume 301.196 _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 0.750 0.648 0.582 1.0 Er Er1 1 0.750 0.148 0.918 1.0 Er Er2 1 0.250 0.352 0.418 1.0 Er Er3 1 0.250 0.852 0.082 1.0 Er Er4 1 0.750 0.013 0.324 1.0 Er Er5 1 0.750 0.513 0.176 1.0 Er Er6 1 0.250 0.987 0.676 1.0 Er Er7 1 0.250 0.487 0.824 1.0 Au Au8 1 0.750 0.243 0.597 1.0 Au Au9 1 0.750 0.743 0.903 1.0 Au Au10 1 0.250 0.757 0.403 1.0 Au Au11 1 0.250 0.257 0.097 1.0 [/CIF]

NaSrNbBiO6

F-43m

cubic

NaSrNbBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Nb(1), and one Bi(1) atom.

NaSrNbBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Na(1)-O(1) bond lengths are 2.98 Å. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.98 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 2.00 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-O(1) bond lengths are 2.21 Å. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Nb(1), and one Bi(1) atom.

[CIF] data_NaSrNbBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.953 _cell_length_b 5.953 _cell_length_c 5.953 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrNbBiO6 _chemical_formula_sum 'Na1 Sr1 Nb1 Bi1 O6' _cell_volume 149.202 _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 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Nb Nb2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 O O4 1 0.738 0.262 0.262 1.0 O O5 1 0.262 0.738 0.738 1.0 O O6 1 0.738 0.262 0.738 1.0 O O7 1 0.262 0.738 0.262 1.0 O O8 1 0.738 0.738 0.262 1.0 O O9 1 0.262 0.262 0.738 1.0 [/CIF]

NdLaTl2

Fm-3m

cubic

NdLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. La(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Nd(1) and four equivalent La(1) atoms.

NdLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Nd(1)-Tl(1) bond lengths are 3.41 Å. La(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All La(1)-Tl(1) bond lengths are 3.41 Å. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Nd(1) and four equivalent La(1) atoms.

[CIF] data_LaNdTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.567 _cell_length_b 5.567 _cell_length_c 5.567 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNdTl2 _chemical_formula_sum 'La1 Nd1 Tl2' _cell_volume 121.986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.500 0.500 1.0 Nd Nd1 1 0.000 0.000 0.000 1.0 Tl Tl2 1 0.750 0.750 0.750 1.0 Tl Tl3 1 0.250 0.250 0.250 1.0 [/CIF]

ZrTi(PbO3)2

R3m

trigonal

ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Ti(1), and one Pb(2) atom.

ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. All Zr(1)-O(1) bond lengths are 2.24 Å. All Zr(1)-O(2) bond lengths are 2.04 Å. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. All Ti(1)-O(1) bond lengths are 1.90 Å. All Ti(1)-O(2) bond lengths are 2.11 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. All Pb(1)-O(1) bond lengths are 2.51 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. All Pb(2)-O(2) bond lengths are 2.47 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(1), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Ti(1), and one Pb(2) atom.

[CIF] data_ZrTi(PbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.866 _cell_length_b 5.866 _cell_length_c 5.866 _cell_angle_alpha 59.221 _cell_angle_beta 59.221 _cell_angle_gamma 59.221 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi(PbO3)2 _chemical_formula_sum 'Zr1 Ti1 Pb2 O6' _cell_volume 140.212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.013 0.013 0.013 1.0 Ti Ti1 1 0.513 0.513 0.513 1.0 Pb Pb2 1 0.781 0.781 0.781 1.0 Pb Pb3 1 0.284 0.284 0.284 1.0 O O4 1 0.743 0.743 0.244 1.0 O O5 1 0.259 0.259 0.729 1.0 O O6 1 0.244 0.743 0.743 1.0 O O7 1 0.729 0.259 0.259 1.0 O O8 1 0.743 0.244 0.743 1.0 O O9 1 0.259 0.729 0.259 1.0 [/CIF]

Ni3Zn3(AsO4)4

P2_1/c

monoclinic

Ni3Zn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form NiO5 trigonal bipyramids that share corners with two equivalent As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, and an edgeedge with one Zn(2)O6 octahedra. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(7) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(7) atom. In the second Zn site, Zn(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form ZnO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Ni(1)O5 trigonal bipyramids. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(2)O6 octahedra and corners with three equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. In the second As site, As(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one Zn(2)O6 octahedra and corners with two equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are eight inequivalent O sites. In the first O site, O(7) is bonded to one Ni(1), one Ni(2), one Zn(1), and one As(2) atom to form corner-sharing OZnNi2As tetrahedra. In the second O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(2), and one As(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(2), and one As(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one As(2) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Ni(1), one Zn(1), and one As(1) atom. In the seventh O site, O(5) is bonded in a 2-coordinate geometry to one Ni(2), one Zn(1), and one As(2) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one As(1) atom.

Ni3Zn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form NiO5 trigonal bipyramids that share corners with two equivalent As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, and an edgeedge with one Zn(2)O6 octahedra. The Ni(1)-O(1) bond length is 2.01 Å. The Ni(1)-O(2) bond length is 2.03 Å. The Ni(1)-O(4) bond length is 2.02 Å. The Ni(1)-O(7) bond length is 2.12 Å. The Ni(1)-O(8) bond length is 2.11 Å. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(7) atoms. Both Ni(2)-O(5) bond lengths are 1.97 Å. Both Ni(2)-O(7) bond lengths are 2.00 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(7) atom. The Zn(1)-O(1) bond length is 2.06 Å. The Zn(1)-O(3) bond length is 1.92 Å. The Zn(1)-O(4) bond length is 2.04 Å. The Zn(1)-O(5) bond length is 2.46 Å. The Zn(1)-O(7) bond length is 2.19 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form ZnO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Ni(1)O5 trigonal bipyramids. Both Zn(2)-O(2) bond lengths are 2.14 Å. Both Zn(2)-O(6) bond lengths are 2.04 Å. Both Zn(2)-O(8) bond lengths are 2.23 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(2)O6 octahedra and corners with three equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. The As(1)-O(1) bond length is 1.75 Å. The As(1)-O(4) bond length is 1.75 Å. The As(1)-O(6) bond length is 1.69 Å. The As(1)-O(8) bond length is 1.73 Å. In the second As site, As(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one Zn(2)O6 octahedra and corners with two equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. The As(2)-O(2) bond length is 1.72 Å. The As(2)-O(3) bond length is 1.69 Å. The As(2)-O(5) bond length is 1.72 Å. The As(2)-O(7) bond length is 1.79 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded to one Ni(1), one Ni(2), one Zn(1), and one As(2) atom to form corner-sharing OZnNi2As tetrahedra. In the second O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(2), and one As(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one As(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(2), and one As(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one As(2) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Ni(1), one Zn(1), and one As(1) atom. In the seventh O site, O(5) is bonded in a 2-coordinate geometry to one Ni(2), one Zn(1), and one As(2) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one As(1) atom.

[CIF] data_Zn3Ni3(AsO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.184 _cell_length_b 8.561 _cell_length_c 15.821 _cell_angle_alpha 69.710 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Ni3(AsO4)4 _chemical_formula_sum 'Zn6 Ni6 As8 O32' _cell_volume 658.651 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.554 0.295 0.219 1.0 Zn Zn1 1 0.054 0.705 0.281 1.0 Zn Zn2 1 0.446 0.705 0.781 1.0 Zn Zn3 1 0.946 0.295 0.719 1.0 Zn Zn4 1 0.500 0.000 0.500 1.0 Zn Zn5 1 0.000 0.000 0.000 1.0 Ni Ni6 1 0.487 0.212 0.623 1.0 Ni Ni7 1 0.513 0.788 0.377 1.0 Ni Ni8 1 0.987 0.788 0.877 1.0 Ni Ni9 1 0.013 0.212 0.123 1.0 Ni Ni10 1 0.000 0.500 0.500 1.0 Ni Ni11 1 0.500 0.500 0.000 1.0 As As12 1 0.992 0.039 0.351 1.0 As As13 1 0.485 0.418 0.397 1.0 As As14 1 0.985 0.582 0.103 1.0 As As15 1 0.015 0.418 0.897 1.0 As As16 1 0.008 0.961 0.649 1.0 As As17 1 0.515 0.582 0.603 1.0 As As18 1 0.508 0.039 0.851 1.0 As As19 1 0.492 0.961 0.149 1.0 O O20 1 0.417 0.806 0.251 1.0 O O21 1 0.917 0.751 0.009 1.0 O O22 1 0.400 0.393 0.299 1.0 O O23 1 0.382 0.148 0.158 1.0 O O24 1 0.600 0.607 0.701 1.0 O O25 1 0.083 0.806 0.751 1.0 O O26 1 0.900 0.607 0.201 1.0 O O27 1 0.723 0.513 0.897 1.0 O O28 1 0.676 0.095 0.928 1.0 O O29 1 0.583 0.194 0.749 1.0 O O30 1 0.118 0.148 0.658 1.0 O O31 1 0.277 0.487 0.103 1.0 O O32 1 0.271 0.577 0.405 1.0 O O33 1 0.324 0.905 0.072 1.0 O O34 1 0.680 0.991 0.629 1.0 O O35 1 0.180 0.009 0.871 1.0 O O36 1 0.771 0.423 0.095 1.0 O O37 1 0.100 0.393 0.799 1.0 O O38 1 0.176 0.905 0.572 1.0 O O39 1 0.223 0.487 0.603 1.0 O O40 1 0.820 0.991 0.129 1.0 O O41 1 0.320 0.009 0.371 1.0 O O42 1 0.083 0.249 0.991 1.0 O O43 1 0.417 0.249 0.491 1.0 O O44 1 0.729 0.423 0.595 1.0 O O45 1 0.917 0.194 0.249 1.0 O O46 1 0.618 0.852 0.842 1.0 O O47 1 0.824 0.095 0.428 1.0 O O48 1 0.583 0.751 0.509 1.0 O O49 1 0.777 0.513 0.397 1.0 O O50 1 0.229 0.577 0.905 1.0 O O51 1 0.882 0.852 0.342 1.0 [/CIF]

Y(VS2)2

I4_1/amd

tetragonal

Y(VS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Y(1) is bonded to four equivalent S(1) atoms to form YS4 tetrahedra that share corners with twelve equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Y(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. S(1) is bonded to one Y(1) and three equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing SYV3 tetrahedra.

Y(VS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Y(1) is bonded to four equivalent S(1) atoms to form YS4 tetrahedra that share corners with twelve equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. All Y(1)-S(1) bond lengths are 2.60 Å. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Y(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. There are four shorter (2.49 Å) and two longer (2.51 Å) V(1)-S(1) bond lengths. S(1) is bonded to one Y(1) and three equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing SYV3 tetrahedra.

[CIF] data_Y(VS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.585 _cell_length_b 7.585 _cell_length_c 7.585 _cell_angle_alpha 121.984 _cell_angle_beta 121.984 _cell_angle_gamma 86.596 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(VS2)2 _chemical_formula_sum 'Y2 V4 S8' _cell_volume 298.726 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.500 0.500 0.000 1.0 Y Y1 1 0.250 0.750 0.500 1.0 V V2 1 0.375 0.125 0.250 1.0 V V3 1 0.875 0.125 0.250 1.0 V V4 1 0.875 0.625 0.750 1.0 V V5 1 0.875 0.125 0.750 1.0 S S6 1 0.672 0.898 0.774 1.0 S S7 1 0.102 0.875 0.774 1.0 S S8 1 0.102 0.328 0.226 1.0 S S9 1 0.078 0.352 0.726 1.0 S S10 1 0.625 0.352 0.274 1.0 S S11 1 0.648 0.375 0.726 1.0 S S12 1 0.125 0.898 0.226 1.0 S S13 1 0.648 0.922 0.274 1.0 [/CIF]

CsIO3

Pm-3m

cubic

CsIO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one hydriodic acid atom inside a CsO3 framework. In the CsO3 framework, Cs(1) is bonded to six equivalent O(1) atoms to form corner-sharing CsO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Cs(1) atoms.

CsIO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one hydriodic acid atom inside a CsO3 framework. In the CsO3 framework, Cs(1) is bonded to six equivalent O(1) atoms to form corner-sharing CsO6 octahedra. The corner-sharing octahedra are not tilted. All Cs(1)-O(1) bond lengths are 2.30 Å. O(1) is bonded in a linear geometry to two equivalent Cs(1) atoms.

[CIF] data_CsIO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.590 _cell_length_b 4.590 _cell_length_c 4.590 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsIO3 _chemical_formula_sum 'Cs1 I1 O3' _cell_volume 96.724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.000 0.000 0.000 1.0 I I1 1 0.500 0.500 0.500 1.0 O O2 1 0.000 0.000 0.500 1.0 O O3 1 0.000 0.500 0.000 1.0 O O4 1 0.500 0.000 0.000 1.0 [/CIF]

Co3SbN

Pnma

orthorhombic

Co3SbN crystallizes in the orthorhombic Pnma space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. In the second Co site, Co(2) is bonded in a distorted linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. Sb(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form SbCo12 cuboctahedra that share corners with twelve equivalent Sb(1)Co12 cuboctahedra, faces with six equivalent Sb(1)Co12 cuboctahedra, and faces with eight equivalent N(1)Co6 octahedra. N(1) is bonded to two equivalent Co(2) and four equivalent Co(1) atoms to form NCo6 octahedra that share corners with six equivalent N(1)Co6 octahedra and faces with eight equivalent Sb(1)Co12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-13°.

Co3SbN crystallizes in the orthorhombic Pnma space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. There are a spread of Co(1)-Sb(1) bond distances ranging from 2.66-2.82 Å. There is one shorter (1.94 Å) and one longer (1.97 Å) Co(1)-N(1) bond length. In the second Co site, Co(2) is bonded in a distorted linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. There are a spread of Co(2)-Sb(1) bond distances ranging from 2.61-2.96 Å. Both Co(2)-N(1) bond lengths are 1.96 Å. Sb(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form SbCo12 cuboctahedra that share corners with twelve equivalent Sb(1)Co12 cuboctahedra, faces with six equivalent Sb(1)Co12 cuboctahedra, and faces with eight equivalent N(1)Co6 octahedra. N(1) is bonded to two equivalent Co(2) and four equivalent Co(1) atoms to form NCo6 octahedra that share corners with six equivalent N(1)Co6 octahedra and faces with eight equivalent Sb(1)Co12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-13°.

[CIF] data_Co3SbN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.906 _cell_length_b 3.906 _cell_length_c 7.791 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.819 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3SbN _chemical_formula_sum 'Co6 Sb2 N2' _cell_volume 118.863 _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 0.500 1.000 1.000 1.0 Co Co1 1 1.000 0.500 0.500 1.0 Co Co2 1 0.500 1.000 0.500 1.0 Co Co3 1 0.000 0.500 0.000 1.0 Co Co4 1 0.540 0.460 0.750 1.0 Co Co5 1 0.460 0.540 0.250 1.0 N N6 1 0.500 0.500 1.000 1.0 N N7 1 0.500 0.500 0.500 1.0 Sb Sb8 1 0.009 0.991 0.750 1.0 Sb Sb9 1 0.991 0.009 0.250 1.0 [/CIF]

CrMn(Ni2Sn)2

R-3m

trigonal

CrMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. Cr(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(2), six equivalent Ni(1), and six equivalent Sn(1) atoms. Mn(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(1); six Ni(2,2); and six equivalent Sn(1) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to three equivalent Cr(1), one Mn(1), and four equivalent Sn(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Cr(1), three equivalent Mn(1), and four equivalent Sn(1) atoms. In the third Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Cr(1), three equivalent Mn(1), and four equivalent Sn(1) atoms. In the fourth Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Cr(1), three equivalent Mn(1), and four equivalent Sn(1) atoms. In the fifth Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to three equivalent Cr(1), one Mn(1), and four equivalent Sn(1) atoms. Sn(1) is bonded in a 14-coordinate geometry to three equivalent Cr(1); three equivalent Mn(1); four Ni(1,1); and four Ni(2,2) atoms.

CrMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. Cr(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(2), six equivalent Ni(1), and six equivalent Sn(1) atoms. Both Cr(1)-Ni(2) bond lengths are 2.64 Å. All Cr(1)-Ni(1) bond lengths are 2.63 Å. All Cr(1)-Sn(1) bond lengths are 3.03 Å. Mn(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(1); six Ni(2,2); and six equivalent Sn(1) atoms. Both Mn(1)-Ni(1) bond lengths are 2.62 Å. All Mn(1)-Ni(2,2) bond lengths are 2.63 Å. All Mn(1)-Sn(1) bond lengths are 3.04 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to three equivalent Cr(1), one Mn(1), and four equivalent Sn(1) atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni(1)-Sn(1) bond length. In the second Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Cr(1), three equivalent Mn(1), and four equivalent Sn(1) atoms. There is one shorter (2.63 Å) and three longer (2.64 Å) Ni(2)-Sn(1) bond lengths. In the third Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Cr(1), three equivalent Mn(1), and four equivalent Sn(1) atoms. The Ni(2)-Cr(1) bond length is 2.64 Å. There is one shorter (2.63 Å) and three longer (2.64 Å) Ni(2)-Sn(1) bond lengths. In the fourth Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Cr(1), three equivalent Mn(1), and four equivalent Sn(1) atoms. The Ni(2)-Cr(1) bond length is 2.64 Å. All Ni(2)-Mn(1) bond lengths are 2.63 Å. There is one shorter (2.63 Å) and three longer (2.64 Å) Ni(2)-Sn(1) bond lengths. In the fifth Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to three equivalent Cr(1), one Mn(1), and four equivalent Sn(1) atoms. All Ni(1)-Cr(1) bond lengths are 2.63 Å. The Ni(1)-Mn(1) bond length is 2.62 Å. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni(1)-Sn(1) bond length. Sn(1) is bonded in a 14-coordinate geometry to three equivalent Cr(1); three equivalent Mn(1); four Ni(1,1); and four Ni(2,2) atoms.

[CIF] data_MnCr(Ni2Sn)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.432 _cell_length_b 7.432 _cell_length_c 7.432 _cell_angle_alpha 33.586 _cell_angle_beta 33.586 _cell_angle_gamma 33.586 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr(Ni2Sn)2 _chemical_formula_sum 'Mn1 Cr1 Ni4 Sn2' _cell_volume 111.886 _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 0.500 0.500 0.500 1.0 Cr Cr1 1 0.000 0.000 0.000 1.0 Ni Ni2 1 0.625 0.625 0.625 1.0 Ni Ni3 1 0.125 0.125 0.125 1.0 Ni Ni4 1 0.875 0.875 0.875 1.0 Ni Ni5 1 0.375 0.375 0.375 1.0 Sn Sn6 1 0.250 0.250 0.250 1.0 Sn Sn7 1 0.750 0.750 0.750 1.0 [/CIF]

Cs4Mg3H10

Cmce

orthorhombic

Cs4Mg3H10 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one H(3), two equivalent H(4), four equivalent H(1), and four equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one H(2), two equivalent H(4), three equivalent H(3), and four equivalent H(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one H(2), one H(3), two equivalent H(1), and two equivalent H(4) atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Mg site, Mg(2) is bonded to two equivalent H(3) and four equivalent H(1) atoms to form face-sharing MgH6 octahedra. There are four inequivalent H sites. In the first H site, H(2) is bonded in a distorted single-bond geometry to one Cs(2), four equivalent Cs(1), and one Mg(1) atom. In the second H site, H(3) is bonded in a 2-coordinate geometry to one Cs(1), three equivalent Cs(2), one Mg(1), and one Mg(2) atom. In the third H site, H(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mg(1) atoms. In the fourth H site, H(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), one Mg(1), and one Mg(2) atom.

Cs4Mg3H10 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one H(3), two equivalent H(4), four equivalent H(1), and four equivalent H(2) atoms. The Cs(1)-H(3) bond length is 3.32 Å. Both Cs(1)-H(4) bond lengths are 3.30 Å. There are two shorter (3.12 Å) and two longer (3.25 Å) Cs(1)-H(1) bond lengths. There are a spread of Cs(1)-H(2) bond distances ranging from 3.17-3.46 Å. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one H(2), two equivalent H(4), three equivalent H(3), and four equivalent H(1) atoms. The Cs(2)-H(2) bond length is 3.07 Å. Both Cs(2)-H(4) bond lengths are 3.15 Å. There is one shorter (3.02 Å) and two longer (3.14 Å) Cs(2)-H(3) bond lengths. There are two shorter (3.09 Å) and two longer (3.14 Å) Cs(2)-H(1) bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one H(2), one H(3), two equivalent H(1), and two equivalent H(4) atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 7°. The Mg(1)-H(2) bond length is 1.89 Å. The Mg(1)-H(3) bond length is 2.08 Å. Both Mg(1)-H(1) bond lengths are 2.07 Å. Both Mg(1)-H(4) bond lengths are 2.03 Å. In the second Mg site, Mg(2) is bonded to two equivalent H(3) and four equivalent H(1) atoms to form face-sharing MgH6 octahedra. Both Mg(2)-H(3) bond lengths are 1.97 Å. All Mg(2)-H(1) bond lengths are 1.97 Å. There are four inequivalent H sites. In the first H site, H(2) is bonded in a distorted single-bond geometry to one Cs(2), four equivalent Cs(1), and one Mg(1) atom. In the second H site, H(3) is bonded in a 2-coordinate geometry to one Cs(1), three equivalent Cs(2), one Mg(1), and one Mg(2) atom. In the third H site, H(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mg(1) atoms. In the fourth H site, H(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), one Mg(1), and one Mg(2) atom.

[CIF] data_Cs4Mg3H10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.999 _cell_length_b 7.999 _cell_length_c 13.693 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 134.097 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Mg3H10 _chemical_formula_sum 'Cs8 Mg6 H20' _cell_volume 629.142 _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 0.754 0.246 0.894 1.0 Cs Cs1 1 0.246 0.754 0.106 1.0 Cs Cs2 1 0.746 0.254 0.394 1.0 Cs Cs3 1 0.254 0.746 0.606 1.0 Cs Cs4 1 0.954 0.046 0.639 1.0 Cs Cs5 1 0.046 0.954 0.361 1.0 Cs Cs6 1 0.546 0.454 0.139 1.0 Cs Cs7 1 0.454 0.546 0.861 1.0 Mg Mg8 1 0.618 0.382 0.656 1.0 Mg Mg9 1 0.382 0.618 0.344 1.0 Mg Mg10 1 0.882 0.118 0.156 1.0 Mg Mg11 1 0.118 0.882 0.844 1.0 Mg Mg12 1 0.500 0.500 0.500 1.0 Mg Mg13 1 0.000 0.000 0.000 1.0 H H14 1 0.389 0.200 0.540 1.0 H H15 1 0.200 0.389 0.460 1.0 H H16 1 0.700 0.889 0.040 1.0 H H17 1 0.889 0.700 0.960 1.0 H H18 1 0.611 0.800 0.460 1.0 H H19 1 0.800 0.611 0.540 1.0 H H20 1 0.300 0.111 0.960 1.0 H H21 1 0.111 0.300 0.040 1.0 H H22 1 0.745 0.255 0.647 1.0 H H23 1 0.255 0.745 0.353 1.0 H H24 1 0.755 0.245 0.147 1.0 H H25 1 0.245 0.755 0.853 1.0 H H26 1 0.977 0.023 0.858 1.0 H H27 1 0.023 0.977 0.142 1.0 H H28 1 0.523 0.477 0.358 1.0 H H29 1 0.477 0.523 0.642 1.0 H H30 1 0.359 0.141 0.750 1.0 H H31 1 0.141 0.359 0.250 1.0 H H32 1 0.641 0.859 0.250 1.0 H H33 1 0.859 0.641 0.750 1.0 [/CIF]

YRhIn5

P4/mmm

tetragonal

YRhIn5 crystallizes in the tetragonal P4/mmm space group. Y(1) is bonded to four equivalent In(2) and eight equivalent In(1) atoms to form YIn12 cuboctahedra that share corners with four equivalent Y(1)In12 cuboctahedra, faces with four equivalent Y(1)In12 cuboctahedra, and faces with four equivalent In(2)Y4In8 cuboctahedra. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), two equivalent Rh(1), and two equivalent In(2) atoms. In the second In site, In(2) is bonded to four equivalent Y(1) and eight equivalent In(1) atoms to form InY4In8 cuboctahedra that share corners with four equivalent In(2)Y4In8 cuboctahedra, faces with four equivalent Y(1)In12 cuboctahedra, and faces with four equivalent In(2)Y4In8 cuboctahedra.

YRhIn5 crystallizes in the tetragonal P4/mmm space group. Y(1) is bonded to four equivalent In(2) and eight equivalent In(1) atoms to form YIn12 cuboctahedra that share corners with four equivalent Y(1)In12 cuboctahedra, faces with four equivalent Y(1)In12 cuboctahedra, and faces with four equivalent In(2)Y4In8 cuboctahedra. All Y(1)-In(2) bond lengths are 3.28 Å. All Y(1)-In(1) bond lengths are 3.23 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. All Rh(1)-In(1) bond lengths are 2.75 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), two equivalent Rh(1), and two equivalent In(2) atoms. Both In(1)-In(2) bond lengths are 3.23 Å. In the second In site, In(2) is bonded to four equivalent Y(1) and eight equivalent In(1) atoms to form InY4In8 cuboctahedra that share corners with four equivalent In(2)Y4In8 cuboctahedra, faces with four equivalent Y(1)In12 cuboctahedra, and faces with four equivalent In(2)Y4In8 cuboctahedra.

[CIF] data_YIn5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.638 _cell_length_b 4.638 _cell_length_c 7.443 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YIn5Rh _chemical_formula_sum 'Y1 In5 Rh1' _cell_volume 160.093 _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 0.000 0.000 0.000 1.0 In In1 1 0.000 0.500 0.301 1.0 In In2 1 0.000 0.500 0.699 1.0 In In3 1 0.500 0.000 0.301 1.0 In In4 1 0.500 0.000 0.699 1.0 In In5 1 0.500 0.500 0.000 1.0 Rh Rh6 1 0.000 0.000 0.500 1.0 [/CIF]

CeAuSn

P6_3mc

hexagonal

CeAuSn crystallizes in the hexagonal P6_3mc space group. Ce(1) is bonded in a 12-coordinate geometry to six equivalent Au(1) and six equivalent Sn(1) atoms. Au(1) is bonded in a 10-coordinate geometry to six equivalent Ce(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Ce(1) and four equivalent Au(1) atoms.

CeAuSn crystallizes in the hexagonal P6_3mc space group. Ce(1) is bonded in a 12-coordinate geometry to six equivalent Au(1) and six equivalent Sn(1) atoms. There are three shorter (3.14 Å) and three longer (3.65 Å) Ce(1)-Au(1) bond lengths. There are three shorter (3.25 Å) and three longer (3.51 Å) Ce(1)-Sn(1) bond lengths. Au(1) is bonded in a 10-coordinate geometry to six equivalent Ce(1) and four equivalent Sn(1) atoms. There are three shorter (2.82 Å) and one longer (3.27 Å) Au(1)-Sn(1) bond length. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Ce(1) and four equivalent Au(1) atoms.

[CIF] data_CeSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.755 _cell_length_b 4.755 _cell_length_c 7.857 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSnAu _chemical_formula_sum 'Ce2 Sn2 Au2' _cell_volume 153.847 _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 0.000 0.000 0.524 1.0 Ce Ce1 1 0.000 0.000 0.024 1.0 Sn Sn2 1 0.333 0.667 0.302 1.0 Sn Sn3 1 0.667 0.333 0.802 1.0 Au Au4 1 0.667 0.333 0.218 1.0 Au Au5 1 0.333 0.667 0.718 1.0 [/CIF]

SmPdPb

P-62m

hexagonal

SmPdPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-62m space group. Sm(1) is bonded to two equivalent Pd(2), four equivalent Pd(1), and six equivalent Pb(1) atoms to form a mixture of edge and face-sharing SmPd6Pb6 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 9-coordinate geometry to six equivalent Sm(1) and three equivalent Pb(1) atoms. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to six equivalent Sm(1) and three equivalent Pb(1) atoms. Pb(1) is bonded in a 9-coordinate geometry to six equivalent Sm(1), one Pd(2), and two equivalent Pd(1) atoms.

SmPdPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-62m space group. Sm(1) is bonded to two equivalent Pd(2), four equivalent Pd(1), and six equivalent Pb(1) atoms to form a mixture of edge and face-sharing SmPd6Pb6 cuboctahedra. Both Sm(1)-Pd(2) bond lengths are 3.34 Å. All Sm(1)-Pd(1) bond lengths are 3.35 Å. There are four shorter (3.34 Å) and two longer (3.35 Å) Sm(1)-Pb(1) bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 9-coordinate geometry to six equivalent Sm(1) and three equivalent Pb(1) atoms. All Pd(1)-Pb(1) bond lengths are 2.75 Å. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to six equivalent Sm(1) and three equivalent Pb(1) atoms. All Pd(2)-Pb(1) bond lengths are 2.74 Å. Pb(1) is bonded in a 9-coordinate geometry to six equivalent Sm(1), one Pd(2), and two equivalent Pd(1) atoms.

[CIF] data_SmPdPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.823 _cell_length_b 4.751 _cell_length_c 4.751 _cell_angle_alpha 119.937 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmPdPb _chemical_formula_sum 'Sm1 Pd1 Pb1' _cell_volume 74.768 _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 Pb Pb0 1 1.000 0.333 0.667 1.0 Pd Pd1 1 0.000 1.000 0.000 1.0 Sm Sm2 1 0.500 0.667 0.333 1.0 [/CIF]

C3S7O

P-1

triclinic

C3S7O is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nsc690229 molecules. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one S(5), and one S(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one S(1), and one S(7) atom. In the third C site, C(3) is bonded in a distorted single-bond geometry to one S(6), one S(7), and one O(1) atom. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(2) and one S(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one S(1) and one S(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one S(2) and one S(4) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one S(3) and one S(5) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one C(1) and one S(4) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one C(1) and one C(3) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one C(2) and one C(3) atom. O(1) is bonded in a single-bond geometry to one C(3) atom.

C3S7O is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nsc690229 molecules. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one S(5), and one S(6) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-S(5) bond length is 1.76 Å. The C(1)-S(6) bond length is 1.74 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one S(1), and one S(7) atom. The C(2)-S(1) bond length is 1.76 Å. The C(2)-S(7) bond length is 1.74 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one S(6), one S(7), and one O(1) atom. The C(3)-S(6) bond length is 1.79 Å. The C(3)-S(7) bond length is 1.79 Å. The C(3)-O(1) bond length is 1.22 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(2) and one S(2) atom. The S(1)-S(2) bond length is 2.06 Å. In the second S site, S(2) is bonded in a water-like geometry to one S(1) and one S(3) atom. The S(2)-S(3) bond length is 2.07 Å. In the third S site, S(3) is bonded in a water-like geometry to one S(2) and one S(4) atom. The S(3)-S(4) bond length is 2.07 Å. In the fourth S site, S(4) is bonded in a water-like geometry to one S(3) and one S(5) atom. The S(4)-S(5) bond length is 2.06 Å. In the fifth S site, S(5) is bonded in a water-like geometry to one C(1) and one S(4) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one C(1) and one C(3) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one C(2) and one C(3) atom. O(1) is bonded in a single-bond geometry to one C(3) atom.

[CIF] data_C3S7O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.558 _cell_length_b 9.151 _cell_length_c 12.499 _cell_angle_alpha 102.528 _cell_angle_beta 98.097 _cell_angle_gamma 88.565 _symmetry_Int_Tables_number 1 _chemical_formula_structural C3S7O _chemical_formula_sum 'C6 S14 O2' _cell_volume 503.868 _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 C C0 1 0.319 0.641 0.211 1.0 C C1 1 0.681 0.359 0.789 1.0 C C2 1 0.359 0.713 0.320 1.0 C C3 1 0.641 0.287 0.680 1.0 C C4 1 0.668 0.462 0.313 1.0 C C5 1 0.332 0.538 0.687 1.0 S S6 1 0.186 0.880 0.379 1.0 S S7 1 0.814 0.120 0.621 1.0 S S8 1 0.399 0.048 0.333 1.0 S S9 1 0.601 0.952 0.667 1.0 S S10 1 0.165 0.064 0.182 1.0 S S11 1 0.835 0.936 0.818 1.0 S S12 1 0.309 0.880 0.074 1.0 S S13 1 0.691 0.120 0.926 1.0 S S14 1 0.091 0.699 0.102 1.0 S S15 1 0.909 0.301 0.898 1.0 S S16 1 0.497 0.470 0.177 1.0 S S17 1 0.503 0.530 0.823 1.0 S S18 1 0.585 0.626 0.412 1.0 S S19 1 0.415 0.374 0.588 1.0 O O20 1 0.827 0.361 0.336 1.0 O O21 1 0.173 0.639 0.664 1.0 [/CIF]

Al3(MoS2)8

P-4m2

tetragonal

Al3(MoS2)8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with three equivalent Al(2)S4 tetrahedra, and edges with four equivalent Mo(2)S6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent S(1) atoms to form AlS4 tetrahedra that share corners with eight equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Al site, Al(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with six equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third S site, S(3) is bonded to three equivalent Mo(1) and one Al(2) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Mo(2) and one Al(2) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra.

Al3(MoS2)8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. The Mo(1)-S(1) bond length is 2.31 Å. Both Mo(1)-S(2) bond lengths are 2.36 Å. There is one shorter (2.62 Å) and two longer (2.68 Å) Mo(1)-S(3) bond lengths. In the second Mo site, Mo(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with three equivalent Al(2)S4 tetrahedra, and edges with four equivalent Mo(2)S6 octahedra. The Mo(2)-S(2) bond length is 2.36 Å. Both Mo(2)-S(1) bond lengths are 2.31 Å. There are two shorter (2.64 Å) and one longer (2.70 Å) Mo(2)-S(4) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent S(1) atoms to form AlS4 tetrahedra that share corners with eight equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Al(1)-S(1) bond lengths are 2.17 Å. In the second Al site, Al(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with six equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. Both Al(2)-S(3) bond lengths are 2.31 Å. Both Al(2)-S(4) bond lengths are 2.33 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third S site, S(3) is bonded to three equivalent Mo(1) and one Al(2) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Mo(2) and one Al(2) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra.

[CIF] data_Al3(MoS2)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.043 _cell_length_b 7.043 _cell_length_c 9.948 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3(MoS2)8 _chemical_formula_sum 'Al3 Mo8 S16' _cell_volume 493.415 _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 0.000 1.0 Al Al1 1 0.500 0.000 0.747 1.0 Al Al2 1 0.000 0.500 0.253 1.0 Mo Mo3 1 0.500 0.800 0.357 1.0 Mo Mo4 1 0.000 0.290 0.848 1.0 Mo Mo5 1 0.290 0.000 0.152 1.0 Mo Mo6 1 0.800 0.500 0.643 1.0 Mo Mo7 1 0.710 0.000 0.152 1.0 Mo Mo8 1 0.200 0.500 0.643 1.0 Mo Mo9 1 0.500 0.200 0.357 1.0 Mo Mo10 1 0.000 0.710 0.848 1.0 S S11 1 0.500 0.250 0.128 1.0 S S12 1 0.000 0.766 0.615 1.0 S S13 1 0.766 0.000 0.385 1.0 S S14 1 0.250 0.500 0.872 1.0 S S15 1 0.234 0.000 0.385 1.0 S S16 1 0.750 0.500 0.872 1.0 S S17 1 0.500 0.750 0.128 1.0 S S18 1 0.000 0.234 0.615 1.0 S S19 1 0.500 0.269 0.615 1.0 S S20 1 0.000 0.768 0.116 1.0 S S21 1 0.269 0.500 0.385 1.0 S S22 1 0.768 0.000 0.884 1.0 S S23 1 0.731 0.500 0.385 1.0 S S24 1 0.232 0.000 0.884 1.0 S S25 1 0.500 0.731 0.615 1.0 S S26 1 0.000 0.232 0.116 1.0 [/CIF]

Nd(IO3)3

Pmmn

orthorhombic

Nd(IO3)3 crystallizes in the orthorhombic Pmmn space group. Nd(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one I(1), and one I(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent I(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1) and two equivalent I(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. In the second I site, I(2) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms.

Nd(IO3)3 crystallizes in the orthorhombic Pmmn space group. Nd(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. The Nd(1)-O(2) bond length is 2.34 Å. Both Nd(1)-O(3) bond lengths are 2.93 Å. Both Nd(1)-O(4) bond lengths are 2.56 Å. All Nd(1)-O(1) bond lengths are 2.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one I(1), and one I(2) atom. The O(1)-I(1) bond length is 2.56 Å. The O(1)-I(2) bond length is 1.93 Å. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent I(1) atoms. Both O(2)-I(1) bond lengths are 2.61 Å. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1) and two equivalent I(1) atoms. Both O(3)-I(1) bond lengths are 2.12 Å. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one I(1) atom. The O(4)-I(1) bond length is 1.87 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. In the second I site, I(2) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms.

[CIF] data_Nd(IO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.884 _cell_length_b 8.295 _cell_length_c 6.674 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(IO3)3 _chemical_formula_sum 'Nd2 I6 O18' _cell_volume 381.109 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.500 0.000 0.621 1.0 Nd Nd1 1 0.000 0.500 0.379 1.0 I I2 1 0.000 0.796 0.865 1.0 I I3 1 0.000 0.204 0.865 1.0 I I4 1 0.500 0.704 0.135 1.0 I I5 1 0.500 0.296 0.135 1.0 I I6 1 0.500 0.500 0.593 1.0 I I7 1 0.000 0.000 0.407 1.0 O O8 1 0.819 0.858 0.539 1.0 O O9 1 0.819 0.142 0.539 1.0 O O10 1 0.181 0.858 0.539 1.0 O O11 1 0.181 0.142 0.539 1.0 O O12 1 0.681 0.642 0.461 1.0 O O13 1 0.681 0.358 0.461 1.0 O O14 1 0.319 0.642 0.461 1.0 O O15 1 0.319 0.358 0.461 1.0 O O16 1 0.500 0.000 0.271 1.0 O O17 1 0.000 0.500 0.729 1.0 O O18 1 0.180 0.000 0.910 1.0 O O19 1 0.820 0.000 0.910 1.0 O O20 1 0.320 0.500 0.090 1.0 O O21 1 0.680 0.500 0.090 1.0 O O22 1 0.500 0.761 0.864 1.0 O O23 1 0.500 0.239 0.864 1.0 O O24 1 0.000 0.739 0.136 1.0 O O25 1 0.000 0.261 0.136 1.0 [/CIF]

LiPd2Cd

Fm-3m

cubic

LiPd2Cd 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 Pd(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Cd(1) atoms. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms.

LiPd2Cd 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 Pd(1) atoms. All Li(1)-Pd(1) bond lengths are 2.72 Å. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Cd(1) atoms. All Pd(1)-Cd(1) bond lengths are 2.72 Å. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms.

[CIF] data_LiCdPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.443 _cell_length_b 4.443 _cell_length_c 4.443 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdPd2 _chemical_formula_sum 'Li1 Cd1 Pd2' _cell_volume 62.017 _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 0.750 0.750 0.750 1.0 Cd Cd1 1 0.250 0.250 0.250 1.0 Pd Pd2 1 0.000 0.000 0.000 1.0 Pd Pd3 1 0.500 0.500 0.500 1.0 [/CIF]

K3(SO4)2

C2/c

monoclinic

K3(SO4)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(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. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(4), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), and one S(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), and one S(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), and one S(1) atom.

K3(SO4)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(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 K(1)-O(1) bond lengths are 2.77 Å. Both K(1)-O(2) bond lengths are 2.77 Å. Both K(1)-O(3) bond lengths are 2.75 Å. There are two shorter (2.98 Å) and two longer (3.06 Å) K(1)-O(4) bond lengths. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(4), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. The K(2)-O(4) bond length is 2.80 Å. There are a spread of K(2)-O(1) bond distances ranging from 2.78-2.94 Å. There are a spread of K(2)-O(2) bond distances ranging from 2.80-2.98 Å. There are a spread of K(2)-O(3) bond distances ranging from 2.86-3.33 Å. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The S(1)-O(1) bond length is 1.46 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.47 Å. The S(1)-O(4) bond length is 1.51 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), and one S(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), and one S(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), and one S(1) atom.

[CIF] data_K3(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.683 _cell_length_b 7.726 _cell_length_c 9.678 _cell_angle_alpha 102.377 _cell_angle_beta 90.024 _cell_angle_gamma 111.572 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3(SO4)2 _chemical_formula_sum 'K6 S4 O16' _cell_volume 384.539 _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 0.732 1.000 0.750 1.0 K K1 1 0.268 0.000 0.250 1.0 K K2 1 0.420 0.381 0.652 1.0 K K3 1 0.580 0.619 0.349 1.0 K K4 1 0.039 0.619 0.849 1.0 K K5 1 0.961 0.381 0.151 1.0 S S6 1 0.394 0.227 0.965 1.0 S S7 1 0.606 0.773 0.035 1.0 S S8 1 0.167 0.773 0.535 1.0 S S9 1 0.833 0.227 0.465 1.0 O O10 1 0.584 0.696 0.881 1.0 O O11 1 0.416 0.304 0.119 1.0 O O12 1 0.889 0.304 0.619 1.0 O O13 1 0.111 0.696 0.381 1.0 O O14 1 0.635 0.309 0.905 1.0 O O15 1 0.365 0.691 0.095 1.0 O O16 1 0.326 0.690 0.595 1.0 O O17 1 0.674 0.310 0.405 1.0 O O18 1 0.187 0.254 0.893 1.0 O O19 1 0.813 0.746 0.107 1.0 O O20 1 0.932 0.746 0.607 1.0 O O21 1 0.068 0.254 0.393 1.0 O O22 1 0.319 0.013 0.937 1.0 O O23 1 0.681 0.987 0.063 1.0 O O24 1 0.306 0.987 0.563 1.0 O O25 1 0.694 0.013 0.437 1.0 [/CIF]

Cs2NaAsBr6

Fm-3m

cubic

Cs2NaAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Na(1)Br6 octahedra, and faces with four equivalent As(1)Br6 octahedra. Na(1) is bonded to six equivalent Br(1) atoms to form NaBr6 octahedra that share corners with six equivalent As(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Br(1) atoms to form AsBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Na(1), and one As(1) atom to form a mixture of distorted edge, corner, and face-sharing BrCs4NaAs octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Cs2NaAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Na(1)Br6 octahedra, and faces with four equivalent As(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 4.00 Å. Na(1) is bonded to six equivalent Br(1) atoms to form NaBr6 octahedra that share corners with six equivalent As(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Na(1)-Br(1) bond lengths are 2.97 Å. As(1) is bonded to six equivalent Br(1) atoms to form AsBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All As(1)-Br(1) bond lengths are 2.68 Å. Br(1) is bonded to four equivalent Cs(1), one Na(1), and one As(1) atom to form a mixture of distorted edge, corner, and face-sharing BrCs4NaAs octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Cs2NaAsBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.990 _cell_length_b 7.990 _cell_length_c 7.990 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaAsBr6 _chemical_formula_sum 'Cs2 Na1 As1 Br6' _cell_volume 360.646 _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 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Na Na2 1 0.500 0.500 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.763 0.237 0.237 1.0 Br Br5 1 0.237 0.237 0.763 1.0 Br Br6 1 0.237 0.763 0.763 1.0 Br Br7 1 0.237 0.763 0.237 1.0 Br Br8 1 0.763 0.237 0.763 1.0 Br Br9 1 0.763 0.763 0.237 1.0 [/CIF]

C5N4

R3c

trigonal

C5N4 is Tungsten structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six methanetetracarbonitrile molecules. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one C(3) and one N(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one C(3) and one N(2) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one C(2) and three equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(1) is bonded in a single-bond geometry to one C(1) atom.

C5N4 is Tungsten structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six methanetetracarbonitrile molecules. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one C(3) and one N(1) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-N(1) bond length is 1.16 Å. In the second C site, C(2) is bonded in a distorted linear geometry to one C(3) and one N(2) atom. The C(2)-C(3) bond length is 1.48 Å. The C(2)-N(2) bond length is 1.16 Å. In the third C site, C(3) is bonded in a tetrahedral geometry to one C(2) and three equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(1) is bonded in a single-bond geometry to one C(1) atom.

[CIF] data_C5N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.534 _cell_length_b 6.534 _cell_length_c 6.534 _cell_angle_alpha 88.196 _cell_angle_beta 88.196 _cell_angle_gamma 88.196 _symmetry_Int_Tables_number 1 _chemical_formula_structural C5N4 _chemical_formula_sum 'C10 N8' _cell_volume 278.582 _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 C C0 1 0.622 0.433 0.318 1.0 C C1 1 0.818 0.933 0.122 1.0 C C2 1 0.122 0.818 0.933 1.0 C C3 1 0.933 0.122 0.818 1.0 C C4 1 0.318 0.622 0.433 1.0 C C5 1 0.627 0.627 0.627 1.0 C C6 1 1.000 1.000 1.000 1.0 C C7 1 0.433 0.318 0.622 1.0 C C8 1 0.500 0.500 0.500 1.0 C C9 1 0.127 0.127 0.127 1.0 N N10 1 0.720 0.381 0.176 1.0 N N11 1 0.220 0.676 0.881 1.0 N N12 1 0.676 0.881 0.220 1.0 N N13 1 0.381 0.176 0.720 1.0 N N14 1 0.226 0.226 0.226 1.0 N N15 1 0.881 0.220 0.676 1.0 N N16 1 0.726 0.726 0.726 1.0 N N17 1 0.176 0.720 0.381 1.0 [/CIF]

NaMgAs

P4/nmm

tetragonal

NaMgAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent As(1) atoms. Mg(1) is bonded to four equivalent As(1) atoms to form a mixture of corner and edge-sharing MgAs4 tetrahedra. As(1) is bonded in a 9-coordinate geometry to five equivalent Na(1) and four equivalent Mg(1) atoms.

NaMgAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent As(1) atoms. There is one shorter (2.96 Å) and four longer (3.28 Å) Na(1)-As(1) bond lengths. Mg(1) is bonded to four equivalent As(1) atoms to form a mixture of corner and edge-sharing MgAs4 tetrahedra. All Mg(1)-As(1) bond lengths are 2.68 Å. As(1) is bonded in a 9-coordinate geometry to five equivalent Na(1) and four equivalent Mg(1) atoms.

[CIF] data_NaMgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.386 _cell_length_b 4.386 _cell_length_c 7.094 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgAs _chemical_formula_sum 'Na2 Mg2 As2' _cell_volume 136.453 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.250 0.366 1.0 Na Na1 1 0.750 0.750 0.634 1.0 Mg Mg2 1 0.250 0.750 0.000 1.0 Mg Mg3 1 0.750 0.250 0.000 1.0 As As4 1 0.250 0.250 0.783 1.0 As As5 1 0.750 0.750 0.217 1.0 [/CIF]

PtPdF6

R-3

trigonal

PtPdF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. Pt(1) is bonded to six equivalent F(1) atoms to form PtF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. Pd(1) is bonded to six equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent Pt(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. F(1) is bonded in a bent 120 degrees geometry to one Pt(1) and one Pd(1) atom.

PtPdF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. Pt(1) is bonded to six equivalent F(1) atoms to form PtF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Pt(1)-F(1) bond lengths are 1.96 Å. Pd(1) is bonded to six equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent Pt(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Pd(1)-F(1) bond lengths are 2.16 Å. F(1) is bonded in a bent 120 degrees geometry to one Pt(1) and one Pd(1) atom.

[CIF] data_PdPtF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.568 _cell_length_b 5.568 _cell_length_c 5.568 _cell_angle_alpha 53.797 _cell_angle_beta 53.797 _cell_angle_gamma 53.797 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPtF6 _chemical_formula_sum 'Pd1 Pt1 F6' _cell_volume 104.353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.000 0.000 0.000 1.0 Pt Pt1 1 0.500 0.500 0.500 1.0 F F2 1 0.098 0.432 0.730 1.0 F F3 1 0.432 0.730 0.098 1.0 F F4 1 0.270 0.902 0.568 1.0 F F5 1 0.568 0.270 0.902 1.0 F F6 1 0.902 0.568 0.270 1.0 F F7 1 0.730 0.098 0.432 1.0 [/CIF]

Pt2Ta

Cmcm

orthorhombic

Pt2Ta crystallizes in the orthorhombic Cmcm space group. Ta(1) is bonded in a distorted q6 geometry to ten equivalent Pt(1) atoms. Pt(1) is bonded in a 5-coordinate geometry to five equivalent Ta(1) atoms.

Pt2Ta crystallizes in the orthorhombic Cmcm space group. Ta(1) is bonded in a distorted q6 geometry to ten equivalent Pt(1) atoms. There are a spread of Ta(1)-Pt(1) bond distances ranging from 2.72-2.85 Å. Pt(1) is bonded in a 5-coordinate geometry to five equivalent Ta(1) atoms.

[CIF] data_TaPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.770 _cell_length_b 4.816 _cell_length_c 4.859 _cell_angle_alpha 119.714 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPt2 _chemical_formula_sum 'Ta2 Pt4' _cell_volume 96.937 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.750 0.231 0.000 1.0 Ta Ta1 1 0.250 0.769 0.000 1.0 Pt Pt2 1 0.250 0.120 0.676 1.0 Pt Pt3 1 0.750 0.880 0.324 1.0 Pt Pt4 1 0.750 0.556 0.676 1.0 Pt Pt5 1 0.250 0.444 0.324 1.0 [/CIF]

Pr3Y

I4/mmm

tetragonal

Pr3Y is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to four equivalent Pr(1), four equivalent Pr(2), and four equivalent Y(1) atoms to form PrPr8Y4 cuboctahedra that share corners with twelve equivalent Pr(1)Pr8Y4 cuboctahedra, edges with eight equivalent Pr(1)Pr8Y4 cuboctahedra, edges with eight equivalent Pr(2)Pr8Y4 cuboctahedra, edges with eight equivalent Y(1)Pr12 cuboctahedra, faces with four equivalent Pr(2)Pr8Y4 cuboctahedra, faces with four equivalent Y(1)Pr12 cuboctahedra, and faces with ten equivalent Pr(1)Pr8Y4 cuboctahedra. In the second Pr site, Pr(2) is bonded to eight equivalent Pr(1) and four equivalent Y(1) atoms to form PrPr8Y4 cuboctahedra that share corners with four equivalent Pr(2)Pr8Y4 cuboctahedra, corners with eight equivalent Y(1)Pr12 cuboctahedra, edges with eight equivalent Pr(2)Pr8Y4 cuboctahedra, edges with sixteen equivalent Pr(1)Pr8Y4 cuboctahedra, faces with four equivalent Pr(2)Pr8Y4 cuboctahedra, faces with six equivalent Y(1)Pr12 cuboctahedra, and faces with eight equivalent Pr(1)Pr8Y4 cuboctahedra. Y(1) is bonded to four equivalent Pr(2) and eight equivalent Pr(1) atoms to form YPr12 cuboctahedra that share corners with four equivalent Y(1)Pr12 cuboctahedra, corners with eight equivalent Pr(2)Pr8Y4 cuboctahedra, edges with eight equivalent Y(1)Pr12 cuboctahedra, edges with sixteen equivalent Pr(1)Pr8Y4 cuboctahedra, faces with four equivalent Y(1)Pr12 cuboctahedra, faces with six equivalent Pr(2)Pr8Y4 cuboctahedra, and faces with eight equivalent Pr(1)Pr8Y4 cuboctahedra.

Pr3Y is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to four equivalent Pr(1), four equivalent Pr(2), and four equivalent Y(1) atoms to form PrPr8Y4 cuboctahedra that share corners with twelve equivalent Pr(1)Pr8Y4 cuboctahedra, edges with eight equivalent Pr(1)Pr8Y4 cuboctahedra, edges with eight equivalent Pr(2)Pr8Y4 cuboctahedra, edges with eight equivalent Y(1)Pr12 cuboctahedra, faces with four equivalent Pr(2)Pr8Y4 cuboctahedra, faces with four equivalent Y(1)Pr12 cuboctahedra, and faces with ten equivalent Pr(1)Pr8Y4 cuboctahedra. All Pr(1)-Pr(1) bond lengths are 3.71 Å. All Pr(1)-Pr(2) bond lengths are 3.68 Å. All Pr(1)-Y(1) bond lengths are 3.68 Å. In the second Pr site, Pr(2) is bonded to eight equivalent Pr(1) and four equivalent Y(1) atoms to form PrPr8Y4 cuboctahedra that share corners with four equivalent Pr(2)Pr8Y4 cuboctahedra, corners with eight equivalent Y(1)Pr12 cuboctahedra, edges with eight equivalent Pr(2)Pr8Y4 cuboctahedra, edges with sixteen equivalent Pr(1)Pr8Y4 cuboctahedra, faces with four equivalent Pr(2)Pr8Y4 cuboctahedra, faces with six equivalent Y(1)Pr12 cuboctahedra, and faces with eight equivalent Pr(1)Pr8Y4 cuboctahedra. All Pr(2)-Y(1) bond lengths are 3.71 Å. Y(1) is bonded to four equivalent Pr(2) and eight equivalent Pr(1) atoms to form YPr12 cuboctahedra that share corners with four equivalent Y(1)Pr12 cuboctahedra, corners with eight equivalent Pr(2)Pr8Y4 cuboctahedra, edges with eight equivalent Y(1)Pr12 cuboctahedra, edges with sixteen equivalent Pr(1)Pr8Y4 cuboctahedra, faces with four equivalent Y(1)Pr12 cuboctahedra, faces with six equivalent Pr(2)Pr8Y4 cuboctahedra, and faces with eight equivalent Pr(1)Pr8Y4 cuboctahedra.

[CIF] data_Pr3Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.364 _cell_length_b 6.364 _cell_length_c 6.364 _cell_angle_alpha 131.361 _cell_angle_beta 131.361 _cell_angle_gamma 71.240 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Y _chemical_formula_sum 'Pr3 Y1' _cell_volume 142.147 _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 Pr Pr0 1 0.750 0.250 0.500 1.0 Pr Pr1 1 0.250 0.750 0.500 1.0 Pr Pr2 1 0.500 0.500 0.000 1.0 Y Y3 1 0.000 0.000 0.000 1.0 [/CIF]

CaSn3S7

Pmmn

orthorhombic

CaSn3S7 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(3) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Sn(2) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(1) atom. In the third S site, S(3) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCaSn3 tetrahedra.

CaSn3S7 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(3) atoms. Both Ca(1)-S(2) bond lengths are 2.73 Å. All Ca(1)-S(3) bond lengths are 3.14 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. The Sn(1)-S(2) bond length is 2.33 Å. There are two shorter (2.59 Å) and two longer (2.61 Å) Sn(1)-S(3) bond lengths. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. The Sn(2)-S(1) bond length is 2.33 Å. All Sn(2)-S(3) bond lengths are 2.65 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Sn(2) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(1) atom. In the third S site, S(3) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCaSn3 tetrahedra.

[CIF] data_CaSn3S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.586 _cell_length_b 6.728 _cell_length_c 13.486 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn3S7 _chemical_formula_sum 'Ca2 Sn6 S14' _cell_volume 597.543 _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 0.884 0.500 0.000 1.0 Ca Ca1 1 0.116 0.000 0.500 1.0 Sn Sn2 1 0.362 0.500 0.769 1.0 Sn Sn3 1 0.362 0.500 0.231 1.0 Sn Sn4 1 0.638 0.000 0.731 1.0 Sn Sn5 1 0.638 0.000 0.269 1.0 Sn Sn6 1 0.400 0.000 0.000 1.0 Sn Sn7 1 0.600 0.500 0.500 1.0 S S8 1 0.046 0.000 0.000 1.0 S S9 1 0.954 0.500 0.500 1.0 S S10 1 0.017 0.500 0.808 1.0 S S11 1 0.017 0.500 0.192 1.0 S S12 1 0.983 0.000 0.692 1.0 S S13 1 0.983 0.000 0.308 1.0 S S14 1 0.574 0.249 0.874 1.0 S S15 1 0.574 0.751 0.874 1.0 S S16 1 0.574 0.249 0.126 1.0 S S17 1 0.574 0.751 0.126 1.0 S S18 1 0.426 0.251 0.626 1.0 S S19 1 0.426 0.749 0.626 1.0 S S20 1 0.426 0.251 0.374 1.0 S S21 1 0.426 0.749 0.374 1.0 [/CIF]

Mg12Nd

I4/mmm

tetragonal

Mg12Nd crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing MgNd2Mg10 cuboctahedra. In the second Mg site, Mg(3) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Nd(1) atoms. In the third Mg site, Mg(2) is bonded in a 10-coordinate geometry to one Mg(2), four equivalent Mg(1), four equivalent Mg(3), and one Nd(1) atom. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Mg(2), eight equivalent Mg(1), and eight equivalent Mg(3) atoms.

Mg12Nd crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing MgNd2Mg10 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 2.95 Å. All Mg(1)-Mg(2) bond lengths are 3.13 Å. All Mg(1)-Mg(3) bond lengths are 2.98 Å. Both Mg(1)-Nd(1) bond lengths are 3.91 Å. In the second Mg site, Mg(3) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Nd(1) atoms. Both Mg(3)-Mg(3) bond lengths are 3.07 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg(3)-Mg(2) bond lengths. Both Mg(3)-Nd(1) bond lengths are 3.66 Å. In the third Mg site, Mg(2) is bonded in a 10-coordinate geometry to one Mg(2), four equivalent Mg(1), four equivalent Mg(3), and one Nd(1) atom. The Mg(2)-Mg(2) bond length is 3.02 Å. The Mg(2)-Nd(1) bond length is 3.60 Å. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Mg(2), eight equivalent Mg(1), and eight equivalent Mg(3) atoms.

[CIF] data_NdMg12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.896 _cell_length_b 7.813 _cell_length_c 7.813 _cell_angle_alpha 81.766 _cell_angle_beta 67.831 _cell_angle_gamma 67.831 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMg12 _chemical_formula_sum 'Nd1 Mg12' _cell_volume 308.636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.500 0.000 0.500 1.0 Mg Mg2 1 0.000 0.500 0.000 1.0 Mg Mg3 1 0.500 0.500 0.000 1.0 Mg Mg4 1 0.000 0.000 0.500 1.0 Mg Mg5 1 0.352 0.648 0.648 1.0 Mg Mg6 1 0.000 0.352 0.648 1.0 Mg Mg7 1 0.000 0.648 0.352 1.0 Mg Mg8 1 0.648 0.352 0.352 1.0 Mg Mg9 1 0.288 0.212 0.212 1.0 Mg Mg10 1 0.500 0.788 0.212 1.0 Mg Mg11 1 0.500 0.212 0.788 1.0 Mg Mg12 1 0.712 0.788 0.788 1.0 [/CIF]

NaTi6O12

Pmn2_1

orthorhombic

NaTi6O12 crystallizes in the orthorhombic Pmn2_1 space group. Na(1) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(3) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Ti site, Ti(2) is bonded to one O(6), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third Ti site, Ti(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(4) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded to one Na(1), one Ti(4), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing ONaTi3 trigonal pyramids. In the third O site, O(3) is bonded in a see-saw-like geometry to one Na(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded to one Na(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(1) atoms.

NaTi6O12 crystallizes in the orthorhombic Pmn2_1 space group. Na(1) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(3) atoms. The Na(1)-O(2) bond length is 2.32 Å. The Na(1)-O(6) bond length is 2.05 Å. Both Na(1)-O(3) bond lengths are 2.21 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. The Ti(1)-O(3) bond length is 1.92 Å. The Ti(1)-O(4) bond length is 1.95 Å. The Ti(1)-O(5) bond length is 2.03 Å. The Ti(1)-O(8) bond length is 2.06 Å. There is one shorter (1.99 Å) and one longer (2.03 Å) Ti(1)-O(7) bond length. In the second Ti site, Ti(2) is bonded to one O(6), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. The Ti(2)-O(6) bond length is 2.04 Å. The Ti(2)-O(8) bond length is 1.94 Å. Both Ti(2)-O(3) bond lengths are 2.06 Å. Both Ti(2)-O(7) bond lengths are 1.96 Å. In the third Ti site, Ti(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. The Ti(3)-O(2) bond length is 2.04 Å. The Ti(3)-O(3) bond length is 2.07 Å. The Ti(3)-O(5) bond length is 1.96 Å. The Ti(3)-O(6) bond length is 1.97 Å. There is one shorter (1.98 Å) and one longer (2.01 Å) Ti(3)-O(1) bond length. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The Ti(4)-O(2) bond length is 1.99 Å. The Ti(4)-O(4) bond length is 1.99 Å. Both Ti(4)-O(1) bond lengths are 2.06 Å. Both Ti(4)-O(5) bond lengths are 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(4) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded to one Na(1), one Ti(4), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing ONaTi3 trigonal pyramids. In the third O site, O(3) is bonded in a see-saw-like geometry to one Na(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded to one Na(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(1) atoms.

[CIF] data_NaTi6O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.324 _cell_length_b 8.961 _cell_length_c 9.466 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTi6O12 _chemical_formula_sum 'Na2 Ti12 O24' _cell_volume 451.583 _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 0.545 0.500 0.714 1.0 Na Na1 1 0.045 0.000 0.286 1.0 Ti Ti2 1 0.968 0.169 0.890 1.0 Ti Ti3 1 0.977 0.500 0.905 1.0 Ti Ti4 1 0.968 0.831 0.890 1.0 Ti Ti5 1 0.531 0.830 0.396 1.0 Ti Ti6 1 0.540 0.500 0.383 1.0 Ti Ti7 1 0.531 0.170 0.396 1.0 Ti Ti8 1 0.468 0.669 0.110 1.0 Ti Ti9 1 0.477 0.000 0.095 1.0 Ti Ti10 1 0.468 0.331 0.110 1.0 Ti Ti11 1 0.040 0.000 0.617 1.0 Ti Ti12 1 0.031 0.670 0.604 1.0 Ti Ti13 1 0.031 0.330 0.604 1.0 O O14 1 0.834 0.836 0.516 1.0 O O15 1 0.819 0.500 0.523 1.0 O O16 1 0.834 0.164 0.516 1.0 O O17 1 0.817 0.669 0.788 1.0 O O18 1 0.817 0.331 0.788 1.0 O O19 1 0.822 0.000 0.788 1.0 O O20 1 0.686 0.669 0.286 1.0 O O21 1 0.686 0.331 0.286 1.0 O O22 1 0.660 0.000 0.285 1.0 O O23 1 0.678 0.834 0.022 1.0 O O24 1 0.678 0.166 0.022 1.0 O O25 1 0.672 0.500 0.017 1.0 O O26 1 0.334 0.664 0.484 1.0 O O27 1 0.319 0.000 0.477 1.0 O O28 1 0.334 0.336 0.484 1.0 O O29 1 0.317 0.169 0.212 1.0 O O30 1 0.317 0.831 0.212 1.0 O O31 1 0.322 0.500 0.212 1.0 O O32 1 0.186 0.169 0.714 1.0 O O33 1 0.160 0.500 0.715 1.0 O O34 1 0.186 0.831 0.714 1.0 O O35 1 0.172 0.000 0.983 1.0 O O36 1 0.178 0.666 0.978 1.0 O O37 1 0.178 0.334 0.978 1.0 [/CIF]

CsNp3

Pm-3m

cubic

CsNp3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent Np(1) atoms to form CsNp12 cuboctahedra that share corners with twelve equivalent Cs(1)Np12 cuboctahedra, edges with twenty-four equivalent Np(1)Cs4Np8 cuboctahedra, faces with six equivalent Cs(1)Np12 cuboctahedra, and faces with twelve equivalent Np(1)Cs4Np8 cuboctahedra. Np(1) is bonded to four equivalent Cs(1) and eight equivalent Np(1) atoms to form distorted NpCs4Np8 cuboctahedra that share corners with twelve equivalent Np(1)Cs4Np8 cuboctahedra, edges with eight equivalent Cs(1)Np12 cuboctahedra, edges with sixteen equivalent Np(1)Cs4Np8 cuboctahedra, faces with four equivalent Cs(1)Np12 cuboctahedra, and faces with fourteen equivalent Np(1)Cs4Np8 cuboctahedra.

CsNp3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent Np(1) atoms to form CsNp12 cuboctahedra that share corners with twelve equivalent Cs(1)Np12 cuboctahedra, edges with twenty-four equivalent Np(1)Cs4Np8 cuboctahedra, faces with six equivalent Cs(1)Np12 cuboctahedra, and faces with twelve equivalent Np(1)Cs4Np8 cuboctahedra. All Cs(1)-Np(1) bond lengths are 3.30 Å. Np(1) is bonded to four equivalent Cs(1) and eight equivalent Np(1) atoms to form distorted NpCs4Np8 cuboctahedra that share corners with twelve equivalent Np(1)Cs4Np8 cuboctahedra, edges with eight equivalent Cs(1)Np12 cuboctahedra, edges with sixteen equivalent Np(1)Cs4Np8 cuboctahedra, faces with four equivalent Cs(1)Np12 cuboctahedra, and faces with fourteen equivalent Np(1)Cs4Np8 cuboctahedra. All Np(1)-Np(1) bond lengths are 3.30 Å.

[CIF] data_CsNp3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.672 _cell_length_b 4.672 _cell_length_c 4.672 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNp3 _chemical_formula_sum 'Cs1 Np3' _cell_volume 101.970 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.000 0.000 0.000 1.0 Np Np1 1 0.000 0.500 0.500 1.0 Np Np2 1 0.500 0.000 0.500 1.0 Np Np3 1 0.500 0.500 0.000 1.0 [/CIF]

MgNb4Mn6O18

P1

triclinic

MgNb4Mn6O18 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(17), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, a cornercorner with one Mn(3)O4 trigonal pyramid, an edgeedge with one Nb(3)O6 octahedra, an edgeedge with one Nb(4)O6 octahedra, and an edgeedge with one Mn(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(14), one O(18), one O(2), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent Mn(5)O6 octahedra, corners with three equivalent Mn(1)O5 trigonal bipyramids, and a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(15), one O(3), one O(4), and one O(5) atom. In the third Nb site, Nb(3) is bonded to one O(10), one O(11), one O(12), one O(18), one O(6), and one O(7) atom to form distorted NbO6 octahedra that share a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(3)O4 trigonal pyramid, an edgeedge with one Mg(1)O5 trigonal bipyramid, edges with two equivalent Mn(1)O5 trigonal bipyramids, and a faceface with one Nb(1)O6 octahedra. In the fourth Nb site, Nb(4) is bonded to one O(13), one O(16), one O(17), one O(3), one O(4), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Mn(3)O4 trigonal pyramids and an edgeedge with one Mg(1)O5 trigonal bipyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(12), one O(18), and one O(7) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Nb(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-68°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(14), one O(15), one O(2), one O(5), and one O(8) atom. In the third Mn site, Mn(3) is bonded to one O(16), one O(17), one O(6), and one O(9) atom to form distorted MnO4 trigonal pyramids that share a cornercorner with one Nb(3)O6 octahedra, corners with three equivalent Nb(4)O6 octahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 59-68°. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(16), one O(17), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(14), one O(15), one O(2), one O(5), and one O(8) atom to form distorted MnO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(15), one O(3), one O(4), and one O(5) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nb(2), one Mn(2), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(5) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Nb(2), one Nb(4), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nb(2), one Mn(2), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(3), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(5) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Nb(4), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn2Nb tetrahedra. In the tenth O site, O(10) is bonded to one Mg(1), one Nb(3), one Mn(1), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn2Nb tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(3), one Mn(1), and one Mn(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(4), and one Mn(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Nb(2), one Mn(2), one Mn(5), and one Mn(6) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Nb(4), one Mn(3), and one Mn(4) atom. In the seventeenth O site, O(17) is bonded to one Mg(1), one Nb(4), one Mn(3), and one Mn(4) atom to form a mixture of corner and edge-sharing OMgMn2Nb trigonal pyramids. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one Mn(1) atom.

MgNb4Mn6O18 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(17), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, a cornercorner with one Mn(3)O4 trigonal pyramid, an edgeedge with one Nb(3)O6 octahedra, an edgeedge with one Nb(4)O6 octahedra, and an edgeedge with one Mn(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. The Mg(1)-O(10) bond length is 2.22 Å. The Mg(1)-O(12) bond length is 2.02 Å. The Mg(1)-O(17) bond length is 2.17 Å. The Mg(1)-O(6) bond length is 2.02 Å. The Mg(1)-O(9) bond length is 2.10 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(14), one O(18), one O(2), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent Mn(5)O6 octahedra, corners with three equivalent Mn(1)O5 trigonal bipyramids, and a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. The Nb(1)-O(11) bond length is 2.16 Å. The Nb(1)-O(14) bond length is 1.89 Å. The Nb(1)-O(18) bond length is 2.31 Å. The Nb(1)-O(2) bond length is 1.91 Å. The Nb(1)-O(7) bond length is 2.27 Å. The Nb(1)-O(8) bond length is 1.89 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(15), one O(3), one O(4), and one O(5) atom. The Nb(2)-O(1) bond length is 1.94 Å. The Nb(2)-O(13) bond length is 2.29 Å. The Nb(2)-O(15) bond length is 1.99 Å. The Nb(2)-O(3) bond length is 2.22 Å. The Nb(2)-O(4) bond length is 2.06 Å. The Nb(2)-O(5) bond length is 1.91 Å. In the third Nb site, Nb(3) is bonded to one O(10), one O(11), one O(12), one O(18), one O(6), and one O(7) atom to form distorted NbO6 octahedra that share a cornercorner with one Mg(1)O5 trigonal bipyramid, a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(3)O4 trigonal pyramid, an edgeedge with one Mg(1)O5 trigonal bipyramid, edges with two equivalent Mn(1)O5 trigonal bipyramids, and a faceface with one Nb(1)O6 octahedra. The Nb(3)-O(10) bond length is 2.03 Å. The Nb(3)-O(11) bond length is 2.14 Å. The Nb(3)-O(12) bond length is 2.17 Å. The Nb(3)-O(18) bond length is 1.95 Å. The Nb(3)-O(6) bond length is 1.94 Å. The Nb(3)-O(7) bond length is 1.95 Å. In the fourth Nb site, Nb(4) is bonded to one O(13), one O(16), one O(17), one O(3), one O(4), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Mn(3)O4 trigonal pyramids and an edgeedge with one Mg(1)O5 trigonal bipyramid. The Nb(4)-O(13) bond length is 1.96 Å. The Nb(4)-O(16) bond length is 1.94 Å. The Nb(4)-O(17) bond length is 2.06 Å. The Nb(4)-O(3) bond length is 2.10 Å. The Nb(4)-O(4) bond length is 2.06 Å. The Nb(4)-O(9) bond length is 2.01 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(12), one O(18), and one O(7) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Nb(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-68°. The Mn(1)-O(10) bond length is 2.04 Å. The Mn(1)-O(11) bond length is 1.90 Å. The Mn(1)-O(12) bond length is 2.02 Å. The Mn(1)-O(18) bond length is 2.02 Å. The Mn(1)-O(7) bond length is 2.03 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(14), one O(15), one O(2), one O(5), and one O(8) atom. The Mn(2)-O(1) bond length is 2.32 Å. The Mn(2)-O(14) bond length is 2.09 Å. The Mn(2)-O(15) bond length is 2.60 Å. The Mn(2)-O(2) bond length is 2.09 Å. The Mn(2)-O(5) bond length is 2.28 Å. The Mn(2)-O(8) bond length is 2.10 Å. In the third Mn site, Mn(3) is bonded to one O(16), one O(17), one O(6), and one O(9) atom to form distorted MnO4 trigonal pyramids that share a cornercorner with one Nb(3)O6 octahedra, corners with three equivalent Nb(4)O6 octahedra, a cornercorner with one Mg(1)O5 trigonal bipyramid, and an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 59-68°. The Mn(3)-O(16) bond length is 2.02 Å. The Mn(3)-O(17) bond length is 2.09 Å. The Mn(3)-O(6) bond length is 2.21 Å. The Mn(3)-O(9) bond length is 2.04 Å. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(16), one O(17), and one O(9) atom. The Mn(4)-O(10) bond length is 2.07 Å. The Mn(4)-O(12) bond length is 2.34 Å. The Mn(4)-O(16) bond length is 2.04 Å. The Mn(4)-O(17) bond length is 2.06 Å. The Mn(4)-O(9) bond length is 2.32 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(14), one O(15), one O(2), one O(5), and one O(8) atom to form distorted MnO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. The Mn(5)-O(1) bond length is 2.72 Å. The Mn(5)-O(14) bond length is 2.15 Å. The Mn(5)-O(15) bond length is 2.23 Å. The Mn(5)-O(2) bond length is 2.13 Å. The Mn(5)-O(5) bond length is 2.23 Å. The Mn(5)-O(8) bond length is 2.15 Å. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(15), one O(3), one O(4), and one O(5) atom. The Mn(6)-O(1) bond length is 2.04 Å. The Mn(6)-O(13) bond length is 2.02 Å. The Mn(6)-O(15) bond length is 2.03 Å. The Mn(6)-O(3) bond length is 1.90 Å. The Mn(6)-O(4) bond length is 2.11 Å. The Mn(6)-O(5) bond length is 2.45 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nb(2), one Mn(2), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(5) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Nb(2), one Nb(4), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nb(2), one Mn(2), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(3), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(5) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Nb(4), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn2Nb tetrahedra. In the tenth O site, O(10) is bonded to one Mg(1), one Nb(3), one Mn(1), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn2Nb tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(3), one Mn(1), and one Mn(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(4), and one Mn(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Nb(2), one Mn(2), one Mn(5), and one Mn(6) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Nb(4), one Mn(3), and one Mn(4) atom. In the seventeenth O site, O(17) is bonded to one Mg(1), one Nb(4), one Mn(3), and one Mn(4) atom to form a mixture of corner and edge-sharing OMgMn2Nb trigonal pyramids. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(3), and one Mn(1) atom.

[CIF] data_MgMn6Nb4O18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.389 _cell_length_b 5.569 _cell_length_c 15.209 _cell_angle_alpha 100.853 _cell_angle_beta 88.958 _cell_angle_gamma 120.827 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6Nb4O18 _chemical_formula_sum 'Mg1 Mn6 Nb4 O18' _cell_volume 383.296 _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 0.188 0.235 0.540 1.0 Mn Mn1 1 0.573 0.140 0.696 1.0 Mn Mn2 1 0.685 0.335 0.977 1.0 Mn Mn3 1 0.734 0.518 0.434 1.0 Mn Mn4 1 0.456 0.892 0.484 1.0 Mn Mn5 1 0.363 0.688 0.002 1.0 Mn Mn6 1 0.719 0.384 0.181 1.0 Nb Nb7 1 0.989 0.931 0.868 1.0 Nb Nb8 1 0.062 0.059 0.142 1.0 Nb Nb9 1 0.887 0.801 0.667 1.0 Nb Nb10 1 0.030 0.121 0.338 1.0 O O11 1 0.404 0.335 0.095 1.0 O O12 1 0.687 0.660 0.926 1.0 O O13 1 0.983 0.340 0.248 1.0 O O14 1 0.351 0.190 0.253 1.0 O O15 1 0.024 0.705 0.083 1.0 O O16 1 0.619 0.481 0.573 1.0 O O17 1 0.702 0.929 0.760 1.0 O O18 1 0.023 0.275 0.932 1.0 O O19 1 0.075 0.911 0.425 1.0 O O20 1 0.239 0.920 0.596 1.0 O O21 1 0.255 0.102 0.761 1.0 O O22 1 0.819 0.081 0.602 1.0 O O23 1 0.815 0.779 0.243 1.0 O O24 1 0.307 0.945 0.924 1.0 O O25 1 0.728 0.066 0.093 1.0 O O26 1 0.726 0.145 0.402 1.0 O O27 1 0.324 0.471 0.433 1.0 O O28 1 0.864 0.556 0.747 1.0 [/CIF]

ThNiSi

I4_1md

tetragonal

ThNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent Ni(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the second Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the third Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Ni(1) atoms.

ThNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent Ni(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.15 Å) Th(1)-Ni(1) bond lengths. There are four shorter (3.10 Å) and two longer (3.13 Å) Th(1)-Si(1) bond lengths. In the second Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.15 Å) Th(1)-Ni(1,1) bond lengths. There are four shorter (3.10 Å) and two longer (3.13 Å) Th(1)-Si(1) bond lengths. In the third Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.15 Å) Th(1)-Ni(1,1) bond lengths. There are four shorter (3.10 Å) and two longer (3.13 Å) Th(1)-Si(1) bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. There are two shorter (2.33 Å) and one longer (2.37 Å) Ni(1)-Si(1) bond length. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. Both Ni(1)-Th(1) bond lengths are 3.03 Å. There are two shorter (2.33 Å) and one longer (2.37 Å) Ni(1)-Si(1) bond length. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. There are two shorter (2.33 Å) and one longer (2.37 Å) Ni(1)-Si(1) bond length. Si(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Ni(1) atoms.

[CIF] data_ThSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.548 _cell_length_b 7.548 _cell_length_c 7.548 _cell_angle_alpha 148.597 _cell_angle_beta 148.597 _cell_angle_gamma 45.005 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThSiNi _chemical_formula_sum 'Th2 Si2 Ni2' _cell_volume 116.384 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.748 0.248 0.500 1.0 Th Th1 1 0.998 0.998 0.000 1.0 Si Si2 1 0.168 0.668 0.500 1.0 Si Si3 1 0.418 0.418 0.000 1.0 Ni Ni4 1 0.338 0.838 0.500 1.0 Ni Ni5 1 0.588 0.588 0.000 1.0 [/CIF]

CdFeO3

P2_1/m

monoclinic

CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Fe(1), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(2), and two equivalent Cd(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(1), and two equivalent Cd(2) atoms.

CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Both Fe(1)-O(2) bond lengths are 2.01 Å. Both Fe(1)-O(3) bond lengths are 1.96 Å. Both Fe(1)-O(4) bond lengths are 1.95 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. Both Fe(2)-O(1) bond lengths are 1.98 Å. Both Fe(2)-O(3) bond lengths are 2.01 Å. Both Fe(2)-O(4) bond lengths are 2.06 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. The Cd(1)-O(1) bond length is 2.38 Å. The Cd(1)-O(2) bond length is 2.25 Å. Both Cd(1)-O(4) bond lengths are 2.55 Å. There are two shorter (2.28 Å) and two longer (2.74 Å) Cd(1)-O(3) bond lengths. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. The Cd(2)-O(1) bond length is 2.30 Å. The Cd(2)-O(2) bond length is 2.36 Å. Both Cd(2)-O(3) bond lengths are 2.59 Å. There are two shorter (2.28 Å) and two longer (2.70 Å) Cd(2)-O(4) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Fe(1), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(2), and two equivalent Cd(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Cd(1), and two equivalent Cd(2) atoms.

[CIF] data_CdFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.368 _cell_length_b 5.489 _cell_length_c 7.667 _cell_angle_alpha 89.998 _cell_angle_beta 89.993 _cell_angle_gamma 89.293 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdFeO3 _chemical_formula_sum 'Cd4 Fe4 O12' _cell_volume 225.926 _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 Cd Cd0 1 0.015 0.952 0.750 1.0 Cd Cd1 1 0.492 0.454 0.750 1.0 Cd Cd2 1 0.508 0.546 0.250 1.0 Cd Cd3 1 0.985 0.048 0.250 1.0 Fe Fe4 1 0.500 1.000 1.000 1.0 Fe Fe5 1 0.500 1.000 0.500 1.0 Fe Fe6 1 0.000 0.500 1.000 1.0 Fe Fe7 1 1.000 0.500 0.500 1.0 O O8 1 0.088 0.468 0.250 1.0 O O9 1 0.396 0.963 0.250 1.0 O O10 1 0.604 0.037 0.750 1.0 O O11 1 0.912 0.532 0.750 1.0 O O12 1 0.204 0.200 0.553 1.0 O O13 1 0.204 0.200 0.948 1.0 O O14 1 0.307 0.710 0.552 1.0 O O15 1 0.307 0.709 0.948 1.0 O O16 1 0.693 0.291 0.052 1.0 O O17 1 0.693 0.290 0.448 1.0 O O18 1 0.796 0.800 0.052 1.0 O O19 1 0.796 0.800 0.447 1.0 [/CIF]

PrPS

Pnma

orthorhombic

PrPS crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to four equivalent P(1), two equivalent S(2), and three equivalent S(1) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to four equivalent P(1), two equivalent S(1), and three equivalent S(2) atoms. P(1) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and two equivalent P(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pr(2) and three equivalent Pr(1) atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Pr(1) and three equivalent Pr(2) atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids.

PrPS crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to four equivalent P(1), two equivalent S(2), and three equivalent S(1) atoms. There are two shorter (3.24 Å) and two longer (3.29 Å) Pr(1)-P(1) bond lengths. Both Pr(1)-S(2) bond lengths are 2.89 Å. There are a spread of Pr(1)-S(1) bond distances ranging from 2.95-3.00 Å. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to four equivalent P(1), two equivalent S(1), and three equivalent S(2) atoms. There are two shorter (3.00 Å) and two longer (3.25 Å) Pr(2)-P(1) bond lengths. Both Pr(2)-S(1) bond lengths are 2.87 Å. There are a spread of Pr(2)-S(2) bond distances ranging from 2.85-2.93 Å. P(1) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and two equivalent P(1) atoms. There is one shorter (2.23 Å) and one longer (2.25 Å) P(1)-P(1) bond length. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pr(2) and three equivalent Pr(1) atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Pr(1) and three equivalent Pr(2) atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids.

[CIF] data_PrPS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.560 _cell_length_b 5.634 _cell_length_c 17.295 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrPS _chemical_formula_sum 'Pr8 P8 S8' _cell_volume 541.725 _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 Pr Pr0 1 0.250 0.483 0.363 1.0 Pr Pr1 1 0.250 0.983 0.137 1.0 Pr Pr2 1 0.750 0.517 0.637 1.0 Pr Pr3 1 0.750 0.017 0.863 1.0 Pr Pr4 1 0.250 0.017 0.648 1.0 Pr Pr5 1 0.250 0.517 0.852 1.0 Pr Pr6 1 0.750 0.983 0.352 1.0 Pr Pr7 1 0.750 0.483 0.148 1.0 P P8 1 0.047 0.308 0.997 1.0 P P9 1 0.453 0.808 0.503 1.0 P P10 1 0.547 0.692 0.003 1.0 P P11 1 0.953 0.192 0.497 1.0 P P12 1 0.953 0.692 0.003 1.0 P P13 1 0.547 0.192 0.497 1.0 P P14 1 0.453 0.308 0.997 1.0 P P15 1 0.047 0.808 0.503 1.0 S S16 1 0.250 0.484 0.189 1.0 S S17 1 0.250 0.984 0.311 1.0 S S18 1 0.750 0.516 0.811 1.0 S S19 1 0.750 0.016 0.689 1.0 S S20 1 0.250 0.013 0.818 1.0 S S21 1 0.250 0.513 0.682 1.0 S S22 1 0.750 0.987 0.182 1.0 S S23 1 0.750 0.487 0.318 1.0 [/CIF]

Y3AlO6

R-3

trigonal

Y3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 pentagonal pyramids that share a cornercorner with one Al(1)O6 octahedra, a cornercorner with one Al(2)O6 octahedra, corners with four equivalent Y(1)O6 pentagonal pyramids, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, and edges with four equivalent Y(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 31-43°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. In the second Al site, Al(2) is bonded to six equivalent O(2) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Al(1) atom to form a mixture of corner and edge-sharing OY3Al trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to three equivalent Y(1) and one Al(2) atom.

Y3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 pentagonal pyramids that share a cornercorner with one Al(1)O6 octahedra, a cornercorner with one Al(2)O6 octahedra, corners with four equivalent Y(1)O6 pentagonal pyramids, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, and edges with four equivalent Y(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 31-43°. There are a spread of Y(1)-O(1) bond distances ranging from 2.24-2.35 Å. There are a spread of Y(1)-O(2) bond distances ranging from 2.27-2.29 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. All Al(1)-O(1) bond lengths are 2.00 Å. In the second Al site, Al(2) is bonded to six equivalent O(2) atoms to form AlO6 octahedra that share corners with six equivalent Y(1)O6 pentagonal pyramids and edges with six equivalent Y(1)O6 pentagonal pyramids. All Al(2)-O(2) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Al(1) atom to form a mixture of corner and edge-sharing OY3Al trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to three equivalent Y(1) and one Al(2) atom.

[CIF] data_Y3AlO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.459 _cell_length_b 6.459 _cell_length_c 6.459 _cell_angle_alpha 92.337 _cell_angle_beta 92.337 _cell_angle_gamma 92.337 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3AlO6 _chemical_formula_sum 'Y6 Al2 O12' _cell_volume 268.734 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.565 0.071 0.255 1.0 Y Y1 1 0.745 0.435 0.929 1.0 Y Y2 1 0.929 0.745 0.435 1.0 Y Y3 1 0.071 0.255 0.565 1.0 Y Y4 1 0.255 0.565 0.071 1.0 Y Y5 1 0.435 0.929 0.745 1.0 Al Al6 1 0.000 0.000 0.000 1.0 Al Al7 1 0.500 0.500 0.500 1.0 O O8 1 0.929 0.068 0.292 1.0 O O9 1 0.708 0.071 0.932 1.0 O O10 1 0.790 0.456 0.582 1.0 O O11 1 0.932 0.708 0.071 1.0 O O12 1 0.418 0.210 0.544 1.0 O O13 1 0.544 0.418 0.210 1.0 O O14 1 0.456 0.582 0.790 1.0 O O15 1 0.582 0.790 0.456 1.0 O O16 1 0.068 0.292 0.929 1.0 O O17 1 0.210 0.544 0.418 1.0 O O18 1 0.292 0.929 0.068 1.0 O O19 1 0.071 0.932 0.708 1.0 [/CIF]

NbTiP3O12

R3c

trigonal

NbTiP3O12 crystallizes in the trigonal R3c space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NbO6 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 Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.

NbTiP3O12 crystallizes in the trigonal R3c space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Ti(1)-O(1) bond lengths are 1.98 Å. All Ti(1)-O(3) bond lengths are 1.94 Å. Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Nb(1)-O(2) bond lengths are 2.01 Å. All Nb(1)-O(4) bond lengths are 1.97 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 Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom.

[CIF] data_TiNb(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.949 _cell_length_b 8.949 _cell_length_c 8.949 _cell_angle_alpha 58.412 _cell_angle_beta 58.412 _cell_angle_gamma 58.412 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb(PO4)3 _chemical_formula_sum 'Ti2 Nb2 P6 O24' _cell_volume 488.385 _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 Ti Ti0 1 0.359 0.359 0.359 1.0 Ti Ti1 1 0.859 0.859 0.859 1.0 Nb Nb2 1 0.640 0.640 0.640 1.0 Nb Nb3 1 0.140 0.140 0.140 1.0 P P4 1 0.972 0.536 0.244 1.0 P P5 1 0.244 0.972 0.536 1.0 P P6 1 0.536 0.244 0.972 1.0 P P7 1 0.744 0.036 0.472 1.0 P P8 1 0.472 0.744 0.036 1.0 P P9 1 0.036 0.472 0.744 1.0 O O10 1 0.139 0.503 0.277 1.0 O O11 1 0.277 0.139 0.503 1.0 O O12 1 0.503 0.277 0.139 1.0 O O13 1 0.777 0.003 0.639 1.0 O O14 1 0.639 0.777 0.003 1.0 O O15 1 0.003 0.639 0.777 1.0 O O16 1 0.864 0.497 0.721 1.0 O O17 1 0.721 0.864 0.497 1.0 O O18 1 0.497 0.721 0.864 1.0 O O19 1 0.221 0.997 0.364 1.0 O O20 1 0.364 0.221 0.997 1.0 O O21 1 0.997 0.364 0.221 1.0 O O22 1 0.211 0.438 0.574 1.0 O O23 1 0.574 0.211 0.438 1.0 O O24 1 0.438 0.574 0.211 1.0 O O25 1 0.074 0.938 0.711 1.0 O O26 1 0.711 0.074 0.938 1.0 O O27 1 0.938 0.711 0.074 1.0 O O28 1 0.792 0.563 0.419 1.0 O O29 1 0.419 0.792 0.563 1.0 O O30 1 0.563 0.419 0.792 1.0 O O31 1 0.919 0.063 0.292 1.0 O O32 1 0.292 0.919 0.063 1.0 O O33 1 0.063 0.292 0.919 1.0 [/CIF]

Li2VPO4OH

P-1

triclinic

Li2VPO4OH crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the third Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second V site, V(2) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form VO6 octahedra that share corners with two V(1,1)O6 octahedra and corners with four P(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the third V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. In the second P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom.

Li2VPO4OH crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. The Li(1)-H(1) bond length is 2.15 Å. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(2) bond length is 2.30 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(5) bond length is 2.39 Å. There is one shorter (2.00 Å) and one longer (2.44 Å) Li(1)-O(4) bond length. In the second Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. The Li(1)-H(1) bond length is 2.16 Å. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(2) bond length is 2.29 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(5) bond length is 2.39 Å. There is one shorter (2.00 Å) and one longer (2.44 Å) Li(1)-O(4) bond length. In the third Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.18 Å. The Li(2)-O(5) bond length is 1.97 Å. In the fourth Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.18 Å. The Li(2)-O(5) bond length is 1.97 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. Both V(1)-O(1) bond lengths are 2.19 Å. Both V(1)-O(4) bond lengths are 2.17 Å. Both V(1)-O(5) bond lengths are 2.20 Å. In the second V site, V(2) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form VO6 octahedra that share corners with two V(1,1)O6 octahedra and corners with four P(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-58°. Both V(2)-O(1,1) bond lengths are 2.21 Å. Both V(2)-O(2,2) bond lengths are 2.21 Å. Both V(2)-O(3,3) bond lengths are 2.22 Å. In the third V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Both V(1)-O(1) bond lengths are 2.19 Å. Both V(1)-O(4) bond lengths are 2.17 Å. Both V(1)-O(5) bond lengths are 2.20 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. In the second P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom.

[CIF] data_Li2VPHO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.386 _cell_length_b 5.576 _cell_length_c 7.685 _cell_angle_alpha 110.144 _cell_angle_beta 107.294 _cell_angle_gamma 95.365 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VPHO5 _chemical_formula_sum 'Li4 V2 P2 H2 O10' _cell_volume 201.870 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.027 0.276 0.361 1.0 H H1 1 0.973 0.724 0.639 1.0 Li Li2 1 0.328 0.692 0.845 1.0 Li Li3 1 0.672 0.308 0.155 1.0 Li Li4 1 0.924 0.296 0.685 1.0 Li Li5 1 0.076 0.704 0.315 1.0 O O6 1 0.906 0.659 0.724 1.0 O O7 1 0.094 0.341 0.276 1.0 O O8 1 0.674 0.157 0.398 1.0 O O9 1 0.326 0.843 0.602 1.0 O O10 1 0.321 0.326 0.667 1.0 O O11 1 0.679 0.674 0.333 1.0 O O12 1 0.675 0.845 0.070 1.0 O O13 1 0.325 0.155 0.930 1.0 O O14 1 0.260 0.799 0.154 1.0 O O15 1 0.740 0.201 0.846 1.0 P P16 1 0.568 0.869 0.241 1.0 P P17 1 0.432 0.131 0.759 1.0 V V18 1 1.000 1.000 1.000 1.0 V V19 1 0.500 0.500 0.500 1.0 [/CIF]

Mn6O7F5

P1

triclinic

Mn6O7F5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), one O(7), one F(3), and one F(5) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and an edgeedge with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(3), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(3)O3F3 octahedra, and an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(5) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and an edgeedge with one Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(5), one O(6), one F(1), one F(2), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(7), one F(2), one F(4), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, an edgeedge with one Mn(3)O3F3 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

Mn6O7F5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), one O(7), one F(3), and one F(5) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and an edgeedge with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. The Mn(1)-O(1) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.88 Å. The Mn(1)-O(6) bond length is 1.89 Å. The Mn(1)-O(7) bond length is 1.95 Å. The Mn(1)-F(3) bond length is 2.06 Å. The Mn(1)-F(5) bond length is 2.09 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(3), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(3)O3F3 octahedra, and an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. The Mn(2)-O(1) bond length is 1.99 Å. The Mn(2)-O(2) bond length is 1.98 Å. The Mn(2)-O(4) bond length is 2.06 Å. The Mn(2)-O(6) bond length is 1.97 Å. The Mn(2)-F(3) bond length is 2.10 Å. The Mn(2)-F(4) bond length is 2.07 Å. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. The Mn(3)-O(3) bond length is 2.05 Å. The Mn(3)-O(4) bond length is 1.90 Å. The Mn(3)-O(5) bond length is 1.89 Å. The Mn(3)-F(1) bond length is 2.03 Å. The Mn(3)-F(2) bond length is 2.06 Å. The Mn(3)-F(3) bond length is 2.21 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(5) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and an edgeedge with one Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. The Mn(4)-O(2) bond length is 1.97 Å. The Mn(4)-O(4) bond length is 2.02 Å. The Mn(4)-O(5) bond length is 2.05 Å. The Mn(4)-O(7) bond length is 1.97 Å. The Mn(4)-F(1) bond length is 2.18 Å. The Mn(4)-F(5) bond length is 2.27 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(5), one O(6), one F(1), one F(2), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. The Mn(5)-O(1) bond length is 1.92 Å. The Mn(5)-O(5) bond length is 1.91 Å. The Mn(5)-O(6) bond length is 2.00 Å. The Mn(5)-F(1) bond length is 2.15 Å. The Mn(5)-F(2) bond length is 2.03 Å. The Mn(5)-F(4) bond length is 2.01 Å. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(7), one F(2), one F(4), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, an edgeedge with one Mn(3)O3F3 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. The Mn(6)-O(2) bond length is 1.97 Å. The Mn(6)-O(3) bond length is 1.99 Å. The Mn(6)-O(7) bond length is 1.93 Å. The Mn(6)-F(2) bond length is 2.17 Å. The Mn(6)-F(4) bond length is 2.10 Å. The Mn(6)-F(5) bond length is 2.03 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

[CIF] data_Mn6O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.551 _cell_length_b 5.581 _cell_length_c 7.353 _cell_angle_alpha 73.828 _cell_angle_beta 72.682 _cell_angle_gamma 71.249 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn6O7F5 _chemical_formula_sum 'Mn6 O7 F5' _cell_volume 201.657 _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 0.302 0.321 0.162 1.0 Mn Mn1 1 0.653 0.674 0.324 1.0 Mn Mn2 1 0.370 0.337 0.682 1.0 Mn Mn3 1 0.646 0.692 0.836 1.0 Mn Mn4 1 0.002 0.024 0.496 1.0 Mn Mn5 1 0.009 0.971 0.003 1.0 O O6 1 0.347 0.982 0.329 1.0 O O7 1 0.765 0.764 0.037 1.0 O O8 1 0.226 0.209 0.972 1.0 O O9 1 0.574 0.578 0.624 1.0 O O10 1 0.663 0.047 0.664 1.0 O O11 1 0.962 0.374 0.323 1.0 O O12 1 0.301 0.667 0.005 1.0 F F13 1 0.049 0.639 0.669 1.0 F F14 1 0.130 0.117 0.693 1.0 F F15 1 0.418 0.426 0.363 1.0 F F16 1 0.893 0.900 0.309 1.0 F F17 1 0.691 0.279 0.009 1.0 [/CIF]

La2BiO5

P1

triclinic

La2BiO5 crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(9) atom. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth La site, La(4) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(9) atom. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(10), one O(3), one O(5), one O(6), and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), and one Bi(1) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(5)La3Bi tetrahedra, corners with two equivalent O(6)La3Bi tetrahedra, corners with two equivalent O(8)La3Bi tetrahedra, corners with four equivalent O(2)La3Bi tetrahedra, an edgeedge with one O(3)La3Bi tetrahedra, and edges with two equivalent O(4)La3Bi tetrahedra. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), and one Bi(1) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(3)La3Bi tetrahedra, corners with two equivalent O(5)La3Bi tetrahedra, corners with two equivalent O(8)La3Bi tetrahedra, corners with four equivalent O(1)La3Bi tetrahedra, an edgeedge with one O(10)La2Bi2 tetrahedra, an edgeedge with one O(6)La3Bi tetrahedra, and edges with two equivalent O(4)La3Bi tetrahedra. In the third O site, O(3) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(2)La3Bi tetrahedra, corners with two equivalent O(4)La3Bi tetrahedra, corners with four equivalent O(6)La3Bi tetrahedra, an edgeedge with one O(1)La3Bi tetrahedra, edges with two equivalent O(5)La3Bi tetrahedra, and edges with two equivalent O(8)La3Bi tetrahedra. In the fourth O site, O(4) is bonded to one La(1), one La(2), one La(3), and one Bi(1) atom to form distorted OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(3)La3Bi tetrahedra, corners with two equivalent O(6)La3Bi tetrahedra, corners with two equivalent O(8)La3Bi tetrahedra, an edgeedge with one O(5)La3Bi tetrahedra, edges with two equivalent O(1)La3Bi tetrahedra, and edges with two equivalent O(2)La3Bi tetrahedra. In the fifth O site, O(5) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form distorted OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(1)La3Bi tetrahedra, corners with two equivalent O(2)La3Bi tetrahedra, corners with four equivalent O(8)La3Bi tetrahedra, an edgeedge with one O(4)La3Bi tetrahedra, edges with two equivalent O(3)La3Bi tetrahedra, and edges with two equivalent O(6)La3Bi tetrahedra. In the sixth O site, O(6) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(1)La3Bi tetrahedra, corners with two equivalent O(4)La3Bi tetrahedra, corners with four equivalent O(3)La3Bi tetrahedra, an edgeedge with one O(2)La3Bi tetrahedra, edges with two equivalent O(5)La3Bi tetrahedra, and edges with two equivalent O(8)La3Bi tetrahedra. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one La(1), one La(4), and one Bi(1) atom. In the eighth O site, O(8) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(1)La3Bi tetrahedra, corners with two equivalent O(2)La3Bi tetrahedra, corners with two equivalent O(4)La3Bi tetrahedra, corners with four equivalent O(5)La3Bi tetrahedra, an edgeedge with one O(10)La2Bi2 tetrahedra, edges with two equivalent O(3)La3Bi tetrahedra, and edges with two equivalent O(6)La3Bi tetrahedra. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one La(1), one La(4), and one Bi(1) atom. In the tenth O site, O(10) is bonded to one La(1), one La(4), one Bi(1), and one Bi(2) atom to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra.

La2BiO5 crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(9) atom. The La(1)-O(1) bond length is 2.59 Å. The La(1)-O(10) bond length is 2.68 Å. The La(1)-O(2) bond length is 2.78 Å. The La(1)-O(4) bond length is 2.30 Å. The La(1)-O(7) bond length is 2.21 Å. The La(1)-O(9) bond length is 2.56 Å. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The La(2)-O(1) bond length is 2.53 Å. The La(2)-O(2) bond length is 2.51 Å. The La(2)-O(3) bond length is 2.56 Å. The La(2)-O(4) bond length is 2.67 Å. The La(2)-O(5) bond length is 2.27 Å. The La(2)-O(6) bond length is 2.56 Å. The La(2)-O(8) bond length is 2.38 Å. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The La(3)-O(1) bond length is 2.48 Å. The La(3)-O(2) bond length is 2.56 Å. The La(3)-O(3) bond length is 2.67 Å. The La(3)-O(4) bond length is 2.73 Å. The La(3)-O(5) bond length is 2.24 Å. The La(3)-O(6) bond length is 2.57 Å. The La(3)-O(8) bond length is 2.39 Å. In the fourth La site, La(4) is bonded in a 7-coordinate geometry to one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The La(4)-O(10) bond length is 2.54 Å. The La(4)-O(3) bond length is 2.29 Å. The La(4)-O(5) bond length is 2.52 Å. The La(4)-O(6) bond length is 2.30 Å. The La(4)-O(7) bond length is 3.03 Å. The La(4)-O(8) bond length is 2.62 Å. The La(4)-O(9) bond length is 2.45 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(9) atom. The Bi(1)-O(1) bond length is 2.25 Å. The Bi(1)-O(10) bond length is 2.23 Å. The Bi(1)-O(2) bond length is 2.20 Å. The Bi(1)-O(4) bond length is 2.17 Å. The Bi(1)-O(7) bond length is 2.12 Å. The Bi(1)-O(9) bond length is 2.16 Å. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(10), one O(3), one O(5), one O(6), and one O(8) atom. The Bi(2)-O(10) bond length is 2.49 Å. The Bi(2)-O(3) bond length is 2.21 Å. The Bi(2)-O(5) bond length is 2.63 Å. The Bi(2)-O(6) bond length is 2.20 Å. The Bi(2)-O(8) bond length is 2.24 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), and one Bi(1) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(5)La3Bi tetrahedra, corners with two equivalent O(6)La3Bi tetrahedra, corners with two equivalent O(8)La3Bi tetrahedra, corners with four equivalent O(2)La3Bi tetrahedra, an edgeedge with one O(3)La3Bi tetrahedra, and edges with two equivalent O(4)La3Bi tetrahedra. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), and one Bi(1) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(3)La3Bi tetrahedra, corners with two equivalent O(5)La3Bi tetrahedra, corners with two equivalent O(8)La3Bi tetrahedra, corners with four equivalent O(1)La3Bi tetrahedra, an edgeedge with one O(10)La2Bi2 tetrahedra, an edgeedge with one O(6)La3Bi tetrahedra, and edges with two equivalent O(4)La3Bi tetrahedra. In the third O site, O(3) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(2)La3Bi tetrahedra, corners with two equivalent O(4)La3Bi tetrahedra, corners with four equivalent O(6)La3Bi tetrahedra, an edgeedge with one O(1)La3Bi tetrahedra, edges with two equivalent O(5)La3Bi tetrahedra, and edges with two equivalent O(8)La3Bi tetrahedra. In the fourth O site, O(4) is bonded to one La(1), one La(2), one La(3), and one Bi(1) atom to form distorted OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(3)La3Bi tetrahedra, corners with two equivalent O(6)La3Bi tetrahedra, corners with two equivalent O(8)La3Bi tetrahedra, an edgeedge with one O(5)La3Bi tetrahedra, edges with two equivalent O(1)La3Bi tetrahedra, and edges with two equivalent O(2)La3Bi tetrahedra. In the fifth O site, O(5) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form distorted OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(1)La3Bi tetrahedra, corners with two equivalent O(2)La3Bi tetrahedra, corners with four equivalent O(8)La3Bi tetrahedra, an edgeedge with one O(4)La3Bi tetrahedra, edges with two equivalent O(3)La3Bi tetrahedra, and edges with two equivalent O(6)La3Bi tetrahedra. In the sixth O site, O(6) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(10)La2Bi2 tetrahedra, corners with two equivalent O(1)La3Bi tetrahedra, corners with two equivalent O(4)La3Bi tetrahedra, corners with four equivalent O(3)La3Bi tetrahedra, an edgeedge with one O(2)La3Bi tetrahedra, edges with two equivalent O(5)La3Bi tetrahedra, and edges with two equivalent O(8)La3Bi tetrahedra. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one La(1), one La(4), and one Bi(1) atom. In the eighth O site, O(8) is bonded to one La(2), one La(3), one La(4), and one Bi(2) atom to form OLa3Bi tetrahedra that share corners with two equivalent O(1)La3Bi tetrahedra, corners with two equivalent O(2)La3Bi tetrahedra, corners with two equivalent O(4)La3Bi tetrahedra, corners with four equivalent O(5)La3Bi tetrahedra, an edgeedge with one O(10)La2Bi2 tetrahedra, edges with two equivalent O(3)La3Bi tetrahedra, and edges with two equivalent O(6)La3Bi tetrahedra. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one La(1), one La(4), and one Bi(1) atom. In the tenth O site, O(10) is bonded to one La(1), one La(4), one Bi(1), and one Bi(2) atom to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra.

[CIF] data_La2BiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.722 _cell_length_b 5.774 _cell_length_c 8.806 _cell_angle_alpha 71.720 _cell_angle_beta 86.363 _cell_angle_gamma 86.522 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2BiO5 _chemical_formula_sum 'La4 Bi2 O10' _cell_volume 275.470 _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 La La0 1 0.974 0.001 0.017 1.0 La La1 1 0.981 0.670 0.667 1.0 La La2 1 0.508 0.147 0.666 1.0 La La3 1 0.021 0.317 0.343 1.0 Bi Bi4 1 0.498 0.512 0.995 1.0 Bi Bi5 1 0.487 0.785 0.369 1.0 O O6 1 0.712 0.342 0.831 1.0 O O7 1 0.269 0.785 0.832 1.0 O O8 1 0.763 0.509 0.479 1.0 O O9 1 0.742 0.800 0.899 1.0 O O10 1 0.760 0.990 0.515 1.0 O O11 1 0.253 0.995 0.490 1.0 O O12 1 0.249 0.238 0.042 1.0 O O13 1 0.264 0.488 0.524 1.0 O O14 1 0.736 0.269 0.159 1.0 O O15 1 0.283 0.651 0.172 1.0 [/CIF]

K6Na14HgTl18

Pm-3

cubic

K6Na14HgTl18 crystallizes in the cubic Pm-3 space group. K(1) is bonded in a 15-coordinate geometry to one K(1), four equivalent Na(1), four equivalent Na(2), and six equivalent Tl(1) atoms. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent K(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. In the second Na site, Na(2) is bonded to four equivalent K(1), two equivalent Tl(1), and two equivalent Tl(2) atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent Hg(1)Tl12 cuboctahedra, corners with eight equivalent Na(2)K4Tl4 tetrahedra, an edgeedge with one Na(2)K4Tl4 tetrahedra, and a faceface with one Na(2)K4Tl4 tetrahedra. Hg(1) is bonded to twelve equivalent Tl(1) atoms to form HgTl12 cuboctahedra that share corners with twelve equivalent Na(2)K4Tl4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Na(2) and four equivalent Na(1) atoms. In the second Tl site, Tl(1) is bonded in a 12-coordinate geometry to three equivalent K(1), one Na(2), two equivalent Na(1), one Hg(1), and five equivalent Tl(1) atoms.

K6Na14HgTl18 crystallizes in the cubic Pm-3 space group. K(1) is bonded in a 15-coordinate geometry to one K(1), four equivalent Na(1), four equivalent Na(2), and six equivalent Tl(1) atoms. The K(1)-K(1) bond length is 4.08 Å. All K(1)-Na(1) bond lengths are 4.01 Å. There are two shorter (3.87 Å) and two longer (4.13 Å) K(1)-Na(2) bond lengths. There are four shorter (3.76 Å) and two longer (3.82 Å) K(1)-Tl(1) bond lengths. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent K(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. All Na(1)-Tl(1) bond lengths are 3.36 Å. All Na(1)-Tl(2) bond lengths are 3.37 Å. In the second Na site, Na(2) is bonded to four equivalent K(1), two equivalent Tl(1), and two equivalent Tl(2) atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent Hg(1)Tl12 cuboctahedra, corners with eight equivalent Na(2)K4Tl4 tetrahedra, an edgeedge with one Na(2)K4Tl4 tetrahedra, and a faceface with one Na(2)K4Tl4 tetrahedra. Both Na(2)-Tl(1) bond lengths are 3.28 Å. Both Na(2)-Tl(2) bond lengths are 3.56 Å. Hg(1) is bonded to twelve equivalent Tl(1) atoms to form HgTl12 cuboctahedra that share corners with twelve equivalent Na(2)K4Tl4 tetrahedra. All Hg(1)-Tl(1) bond lengths are 3.24 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Na(2) and four equivalent Na(1) atoms. In the second Tl site, Tl(1) is bonded in a 12-coordinate geometry to three equivalent K(1), one Na(2), two equivalent Na(1), one Hg(1), and five equivalent Tl(1) atoms. There is one shorter (3.38 Å) and four longer (3.42 Å) Tl(1)-Tl(1) bond lengths.

[CIF] data_K6Na14Tl18Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.883 _cell_length_b 10.883 _cell_length_c 10.883 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6Na14Tl18Hg _chemical_formula_sum 'K6 Na14 Tl18 Hg1' _cell_volume 1288.882 _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 0.188 0.000 0.500 1.0 K K1 1 0.812 0.000 0.500 1.0 K K2 1 0.500 0.188 0.000 1.0 K K3 1 0.500 0.812 0.000 1.0 K K4 1 0.000 0.500 0.188 1.0 K K5 1 0.000 0.500 0.812 1.0 Na Na6 1 0.281 0.281 0.281 1.0 Na Na7 1 0.719 0.719 0.719 1.0 Na Na8 1 0.719 0.719 0.281 1.0 Na Na9 1 0.719 0.281 0.719 1.0 Na Na10 1 0.281 0.281 0.719 1.0 Na Na11 1 0.281 0.719 0.281 1.0 Na Na12 1 0.281 0.719 0.719 1.0 Na Na13 1 0.719 0.281 0.281 1.0 Na Na14 1 0.330 0.500 0.000 1.0 Na Na15 1 0.670 0.500 0.000 1.0 Na Na16 1 0.000 0.330 0.500 1.0 Na Na17 1 0.000 0.670 0.500 1.0 Na Na18 1 0.500 0.000 0.330 1.0 Na Na19 1 0.500 0.000 0.670 1.0 Tl Tl20 1 0.000 0.155 0.254 1.0 Tl Tl21 1 0.000 0.845 0.746 1.0 Tl Tl22 1 0.000 0.845 0.254 1.0 Tl Tl23 1 0.000 0.155 0.746 1.0 Tl Tl24 1 0.254 0.000 0.155 1.0 Tl Tl25 1 0.746 0.000 0.845 1.0 Tl Tl26 1 0.254 0.000 0.845 1.0 Tl Tl27 1 0.746 0.000 0.155 1.0 Tl Tl28 1 0.155 0.254 0.000 1.0 Tl Tl29 1 0.845 0.746 0.000 1.0 Tl Tl30 1 0.155 0.746 0.000 1.0 Tl Tl31 1 0.845 0.254 0.000 1.0 Tl Tl32 1 0.280 0.500 0.500 1.0 Tl Tl33 1 0.720 0.500 0.500 1.0 Tl Tl34 1 0.500 0.280 0.500 1.0 Tl Tl35 1 0.500 0.720 0.500 1.0 Tl Tl36 1 0.500 0.500 0.280 1.0 Tl Tl37 1 0.500 0.500 0.720 1.0 Hg Hg38 1 0.000 0.000 0.000 1.0 [/CIF]

MgTl

Pm-3m

cubic

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

MgTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Mg(1)-Tl(1) bond lengths are 3.15 Å. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.

[CIF] data_MgTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.638 _cell_length_b 3.638 _cell_length_c 3.638 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTl _chemical_formula_sum 'Mg1 Tl1' _cell_volume 48.141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 Tl Tl1 1 0.500 0.500 0.500 1.0 [/CIF]

LiCuO2

Cmcm

orthorhombic

LiCuO2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Li(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing OLi3Cu2 trigonal bipyramids.

LiCuO2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two shorter (2.10 Å) and four longer (2.28 Å) Li(1)-O(1) bond lengths. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.84 Å. O(1) is bonded to three equivalent Li(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing OLi3Cu2 trigonal bipyramids.

[CIF] data_LiCuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.350 _cell_length_b 5.350 _cell_length_c 5.296 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 144.276 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuO2 _chemical_formula_sum 'Li2 Cu2 O4' _cell_volume 88.515 _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 0.718 0.282 0.250 1.0 Li Li1 1 0.282 0.718 0.750 1.0 Cu Cu2 1 0.996 0.004 0.250 1.0 Cu Cu3 1 0.004 0.996 0.750 1.0 O O4 1 0.874 0.126 0.992 1.0 O O5 1 0.874 0.126 0.508 1.0 O O6 1 0.126 0.874 0.008 1.0 O O7 1 0.126 0.874 0.492 1.0 [/CIF]

La3AgSiS7

P6_3

hexagonal

La3AgSiS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Ag(1) is bonded in a trigonal planar geometry to three equivalent S(3) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent La(1) and one Si(1) atom to form distorted SLa3Si tetrahedra that share corners with twelve equivalent S(3)La4Ag trigonal bipyramids, corners with six equivalent S(2)La3Si trigonal pyramids, and edges with three equivalent S(2)La3Si trigonal pyramids. In the second S site, S(2) is bonded to three equivalent La(1) and one Si(1) atom to form distorted SLa3Si trigonal pyramids that share corners with two equivalent S(1)La3Si tetrahedra, corners with eight equivalent S(3)La4Ag trigonal bipyramids, corners with four equivalent S(2)La3Si trigonal pyramids, an edgeedge with one S(1)La3Si tetrahedra, edges with two equivalent S(3)La4Ag trigonal bipyramids, and edges with two equivalent S(2)La3Si trigonal pyramids. In the third S site, S(3) is bonded to four equivalent La(1) and one Ag(1) atom to form distorted SLa4Ag trigonal bipyramids that share corners with four equivalent S(1)La3Si tetrahedra, corners with two equivalent S(3)La4Ag trigonal bipyramids, corners with eight equivalent S(2)La3Si trigonal pyramids, edges with six equivalent S(3)La4Ag trigonal bipyramids, and edges with two equivalent S(2)La3Si trigonal pyramids.

La3AgSiS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. The La(1)-S(1) bond length is 3.15 Å. There are a spread of La(1)-S(2) bond distances ranging from 2.93-3.11 Å. There are a spread of La(1)-S(3) bond distances ranging from 2.97-3.12 Å. Ag(1) is bonded in a trigonal planar geometry to three equivalent S(3) atoms. All Ag(1)-S(3) bond lengths are 2.46 Å. Si(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. The Si(1)-S(1) bond length is 2.12 Å. All Si(1)-S(2) bond lengths are 2.15 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent La(1) and one Si(1) atom to form distorted SLa3Si tetrahedra that share corners with twelve equivalent S(3)La4Ag trigonal bipyramids, corners with six equivalent S(2)La3Si trigonal pyramids, and edges with three equivalent S(2)La3Si trigonal pyramids. In the second S site, S(2) is bonded to three equivalent La(1) and one Si(1) atom to form distorted SLa3Si trigonal pyramids that share corners with two equivalent S(1)La3Si tetrahedra, corners with eight equivalent S(3)La4Ag trigonal bipyramids, corners with four equivalent S(2)La3Si trigonal pyramids, an edgeedge with one S(1)La3Si tetrahedra, edges with two equivalent S(3)La4Ag trigonal bipyramids, and edges with two equivalent S(2)La3Si trigonal pyramids. In the third S site, S(3) is bonded to four equivalent La(1) and one Ag(1) atom to form distorted SLa4Ag trigonal bipyramids that share corners with four equivalent S(1)La3Si tetrahedra, corners with two equivalent S(3)La4Ag trigonal bipyramids, corners with eight equivalent S(2)La3Si trigonal pyramids, edges with six equivalent S(3)La4Ag trigonal bipyramids, and edges with two equivalent S(2)La3Si trigonal pyramids.

[CIF] data_La3SiAgS7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.493 _cell_length_b 10.493 _cell_length_c 5.837 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3SiAgS7 _chemical_formula_sum 'La6 Si2 Ag2 S14' _cell_volume 556.607 _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 0.879 0.641 0.617 1.0 La La1 1 0.238 0.879 0.117 1.0 La La2 1 0.641 0.762 0.117 1.0 La La3 1 0.359 0.238 0.617 1.0 La La4 1 0.762 0.121 0.617 1.0 La La5 1 0.121 0.359 0.117 1.0 Si Si6 1 0.667 0.333 0.205 1.0 Si Si7 1 0.333 0.667 0.705 1.0 Ag Ag8 1 0.000 0.000 0.571 1.0 Ag Ag9 1 0.000 0.000 0.071 1.0 S S10 1 0.667 0.333 0.843 1.0 S S11 1 0.333 0.667 0.343 1.0 S S12 1 0.475 0.881 0.848 1.0 S S13 1 0.593 0.475 0.348 1.0 S S14 1 0.881 0.407 0.348 1.0 S S15 1 0.119 0.593 0.848 1.0 S S16 1 0.265 0.177 0.103 1.0 S S17 1 0.088 0.265 0.603 1.0 S S18 1 0.177 0.912 0.603 1.0 S S19 1 0.823 0.088 0.103 1.0 S S20 1 0.912 0.735 0.103 1.0 S S21 1 0.735 0.823 0.603 1.0 S S22 1 0.525 0.119 0.348 1.0 S S23 1 0.407 0.525 0.848 1.0 [/CIF]

CaCuBi

P6_3/mmc

hexagonal

CaCuBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to six equivalent Cu(1) and six equivalent Bi(1) atoms to form a mixture of edge and face-sharing CaCu6Bi6 cuboctahedra. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Bi(1) atoms. Bi(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Cu(1) atoms.

CaCuBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to six equivalent Cu(1) and six equivalent Bi(1) atoms to form a mixture of edge and face-sharing CaCu6Bi6 cuboctahedra. All Ca(1)-Cu(1) bond lengths are 3.38 Å. All Ca(1)-Bi(1) bond lengths are 3.38 Å. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Bi(1) atoms. All Cu(1)-Bi(1) bond lengths are 2.66 Å. Bi(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Cu(1) atoms.

[CIF] data_CaCuBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.612 _cell_length_b 4.612 _cell_length_c 8.299 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuBi _chemical_formula_sum 'Ca2 Cu2 Bi2' _cell_volume 152.900 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Ca Ca1 1 0.000 0.000 0.500 1.0 Cu Cu2 1 0.333 0.667 0.250 1.0 Cu Cu3 1 0.667 0.333 0.750 1.0 Bi Bi4 1 0.333 0.667 0.750 1.0 Bi Bi5 1 0.667 0.333 0.250 1.0 [/CIF]

MgTiNi(PO4)3

R3c

trigonal

MgTiNi(PO4)3 crystallizes in the trigonal R3c space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, a faceface with one Ti(1)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. 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 and a faceface with one Mg(1)O6 octahedra. Ni(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and a faceface with one Mg(1)O6 octahedra. 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 Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(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 Mg(1), one Ni(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.

MgTiNi(PO4)3 crystallizes in the trigonal R3c space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, a faceface with one Ti(1)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. All Mg(1)-O(2) bond lengths are 2.22 Å. All Mg(1)-O(3) bond lengths are 2.13 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 and a faceface with one Mg(1)O6 octahedra. All Ti(1)-O(2) bond lengths are 2.08 Å. All Ti(1)-O(4) bond lengths are 1.88 Å. Ni(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and a faceface with one Mg(1)O6 octahedra. All Ni(1)-O(1) bond lengths are 1.95 Å. All Ni(1)-O(3) bond lengths are 2.05 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 Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-51°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(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 Mg(1), one Ni(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_MgTiNi(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.510 _cell_length_b 8.510 _cell_length_c 8.510 _cell_angle_alpha 60.864 _cell_angle_beta 60.864 _cell_angle_gamma 60.864 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiNi(PO4)3 _chemical_formula_sum 'Mg2 Ti2 Ni2 P6 O24' _cell_volume 444.266 _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 Mg Mg0 1 0.996 0.996 0.996 1.0 Mg Mg1 1 0.496 0.496 0.496 1.0 Ti Ti2 1 0.144 0.144 0.144 1.0 Ti Ti3 1 0.644 0.644 0.644 1.0 Ni Ni4 1 0.357 0.357 0.357 1.0 Ni Ni5 1 0.857 0.857 0.857 1.0 P P6 1 0.749 0.457 0.046 1.0 P P7 1 0.046 0.749 0.457 1.0 P P8 1 0.457 0.046 0.749 1.0 P P9 1 0.546 0.957 0.249 1.0 P P10 1 0.957 0.249 0.546 1.0 P P11 1 0.249 0.546 0.957 1.0 O O12 1 0.309 0.513 0.114 1.0 O O13 1 0.513 0.114 0.309 1.0 O O14 1 0.911 0.259 0.054 1.0 O O15 1 0.114 0.309 0.513 1.0 O O16 1 0.809 0.614 0.013 1.0 O O17 1 0.589 0.442 0.241 1.0 O O18 1 0.054 0.911 0.259 1.0 O O19 1 0.241 0.589 0.442 1.0 O O20 1 0.380 0.005 0.185 1.0 O O21 1 0.442 0.241 0.589 1.0 O O22 1 0.741 0.942 0.089 1.0 O O23 1 0.005 0.185 0.380 1.0 O O24 1 0.013 0.809 0.614 1.0 O O25 1 0.259 0.054 0.911 1.0 O O26 1 0.554 0.759 0.411 1.0 O O27 1 0.614 0.013 0.809 1.0 O O28 1 0.759 0.411 0.554 1.0 O O29 1 0.942 0.089 0.741 1.0 O O30 1 0.411 0.554 0.759 1.0 O O31 1 0.185 0.380 0.005 1.0 O O32 1 0.880 0.685 0.505 1.0 O O33 1 0.089 0.741 0.942 1.0 O O34 1 0.505 0.880 0.685 1.0 O O35 1 0.685 0.505 0.880 1.0 [/CIF]

Hf2Rh

Fd-3m

cubic

Hf2Rh crystallizes in the cubic Fd-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Rh(1) atoms. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to four equivalent Rh(1) atoms. Rh(1) is bonded in a 9-coordinate geometry to three equivalent Hf(1) and six equivalent Hf(2) atoms.

Hf2Rh crystallizes in the cubic Fd-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Rh(1) atoms. All Hf(1)-Rh(1) bond lengths are 2.77 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to four equivalent Rh(1) atoms. There are two shorter (2.69 Å) and two longer (3.15 Å) Hf(2)-Rh(1) bond lengths. Rh(1) is bonded in a 9-coordinate geometry to three equivalent Hf(1) and six equivalent Hf(2) atoms.

[CIF] data_Hf2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.683 _cell_length_b 8.683 _cell_length_c 8.683 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Rh _chemical_formula_sum 'Hf16 Rh8' _cell_volume 462.975 _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 Hf Hf0 1 0.000 0.000 0.500 1.0 Hf Hf1 1 0.000 0.500 0.000 1.0 Hf Hf2 1 0.500 0.000 0.000 1.0 Hf Hf3 1 0.000 0.000 0.000 1.0 Hf Hf4 1 0.439 0.811 0.811 1.0 Hf Hf5 1 0.811 0.439 0.439 1.0 Hf Hf6 1 0.811 0.439 0.811 1.0 Hf Hf7 1 0.439 0.811 0.439 1.0 Hf Hf8 1 0.811 0.811 0.439 1.0 Hf Hf9 1 0.439 0.439 0.811 1.0 Hf Hf10 1 0.561 0.189 0.189 1.0 Hf Hf11 1 0.189 0.561 0.561 1.0 Hf Hf12 1 0.189 0.561 0.189 1.0 Hf Hf13 1 0.561 0.189 0.561 1.0 Hf Hf14 1 0.189 0.189 0.561 1.0 Hf Hf15 1 0.561 0.561 0.189 1.0 Rh Rh16 1 0.222 0.222 0.835 1.0 Rh Rh17 1 0.222 0.835 0.222 1.0 Rh Rh18 1 0.835 0.222 0.222 1.0 Rh Rh19 1 0.222 0.222 0.222 1.0 Rh Rh20 1 0.778 0.778 0.165 1.0 Rh Rh21 1 0.778 0.165 0.778 1.0 Rh Rh22 1 0.165 0.778 0.778 1.0 Rh Rh23 1 0.778 0.778 0.778 1.0 [/CIF]

Na2LiAlH6

P2_1/c

monoclinic

Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent H(3), three equivalent H(1), and three equivalent H(2) atoms. Li(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Al(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the second H site, H(2) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Al(1) atom.

Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent H(3), three equivalent H(1), and three equivalent H(2) atoms. There is one shorter (2.29 Å) and one longer (2.42 Å) Na(1)-H(3) bond length. There are a spread of Na(1)-H(1) bond distances ranging from 2.29-2.54 Å. There are a spread of Na(1)-H(2) bond distances ranging from 2.30-2.55 Å. Li(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Both Li(1)-H(1) bond lengths are 1.95 Å. Both Li(1)-H(2) bond lengths are 1.95 Å. Both Li(1)-H(3) bond lengths are 1.95 Å. Al(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Both Al(1)-H(1) bond lengths are 1.74 Å. Both Al(1)-H(2) bond lengths are 1.74 Å. Both Al(1)-H(3) bond lengths are 1.74 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the second H site, H(2) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Al(1) atom.

[CIF] data_Na2LiAlH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.128 _cell_length_b 5.156 _cell_length_c 7.271 _cell_angle_alpha 90.000 _cell_angle_beta 89.968 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiAlH6 _chemical_formula_sum 'Na4 Li2 Al2 H12' _cell_volume 192.233 _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 0.496 0.023 0.750 1.0 Na Na1 1 0.004 0.523 0.750 1.0 Na Na2 1 0.504 0.977 0.250 1.0 Na Na3 1 0.996 0.477 0.250 1.0 Li Li4 1 0.000 0.000 0.500 1.0 Li Li5 1 0.500 0.500 0.000 1.0 Al Al6 1 0.000 0.000 0.000 1.0 Al Al7 1 0.500 0.500 0.500 1.0 H H8 1 0.701 0.231 0.468 1.0 H H9 1 0.799 0.731 0.032 1.0 H H10 1 0.299 0.769 0.532 1.0 H H11 1 0.201 0.269 0.968 1.0 H H12 1 0.732 0.204 0.030 1.0 H H13 1 0.768 0.704 0.470 1.0 H H14 1 0.268 0.796 0.970 1.0 H H15 1 0.232 0.296 0.530 1.0 H H16 1 0.060 0.013 0.236 1.0 H H17 1 0.440 0.513 0.264 1.0 H H18 1 0.940 0.987 0.764 1.0 H H19 1 0.560 0.487 0.736 1.0 [/CIF]