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(HgCl2)2Hg2SI2

P2_1/c

monoclinic

(HgCl2)2Hg2SI2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four mercuric chloride molecules and two Hg2SI2 clusters. In each Hg2SI2 cluster, Hg(2) is bonded in a linear geometry to one S(1) and one I(1) atom. S(1) is bonded in a linear geometry to two equivalent Hg(2) atoms. I(1) is bonded in a single-bond geometry to one Hg(2) atom.

(HgCl2)2Hg2SI2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four mercuric chloride molecules and two Hg2SI2 clusters. In each Hg2SI2 cluster, Hg(2) is bonded in a linear geometry to one S(1) and one I(1) atom. The Hg(2)-S(1) bond length is 2.31 Å. The Hg(2)-I(1) bond length is 2.61 Å. S(1) is bonded in a linear geometry to two equivalent Hg(2) atoms. I(1) is bonded in a single-bond geometry to one Hg(2) atom.

[CIF] data_Hg4S(ICl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.678 _cell_length_b 8.202 _cell_length_c 24.123 _cell_angle_alpha 120.771 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg4S(ICl2)2 _chemical_formula_sum 'Hg8 S2 I4 Cl8' _cell_volume 1135.248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.479 0.914 0.181 1.0 Hg Hg1 1 0.979 0.086 0.319 1.0 Hg Hg2 1 0.521 0.086 0.819 1.0 Hg Hg3 1 0.021 0.914 0.681 1.0 Hg Hg4 1 0.749 0.202 0.064 1.0 Hg Hg5 1 0.249 0.798 0.436 1.0 Hg Hg6 1 0.251 0.798 0.936 1.0 Hg Hg7 1 0.751 0.202 0.564 1.0 S S8 1 0.000 0.000 0.000 1.0 S S9 1 0.500 0.000 0.500 1.0 I I10 1 0.472 0.439 0.138 1.0 I I11 1 0.972 0.561 0.362 1.0 I I12 1 0.528 0.561 0.862 1.0 I I13 1 0.028 0.439 0.638 1.0 Cl Cl14 1 0.506 0.858 0.077 1.0 Cl Cl15 1 0.006 0.142 0.423 1.0 Cl Cl16 1 0.494 0.142 0.923 1.0 Cl Cl17 1 0.994 0.858 0.577 1.0 Cl Cl18 1 0.452 0.001 0.289 1.0 Cl Cl19 1 0.952 0.999 0.211 1.0 Cl Cl20 1 0.548 0.999 0.711 1.0 Cl Cl21 1 0.048 0.001 0.789 1.0 [/CIF]

Li2CaTl

Fm-3m

cubic

Li2CaTl is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Tl(1) atoms. Ca(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Tl(1) atoms. Tl(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Li(1) and six equivalent Ca(1) atoms.

Li2CaTl is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Tl(1) atoms. All Li(1)-Ca(1) bond lengths are 3.04 Å. All Li(1)-Tl(1) bond lengths are 3.04 Å. Ca(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Tl(1) atoms. All Ca(1)-Tl(1) bond lengths are 3.51 Å. Tl(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Li(1) and six equivalent Ca(1) atoms.

[CIF] data_Li2CaTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.966 _cell_length_b 4.966 _cell_length_c 4.966 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CaTl _chemical_formula_sum 'Li2 Ca1 Tl1' _cell_volume 86.575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.250 0.250 1.0 Li Li1 1 0.750 0.750 0.750 1.0 Ca Ca2 1 0.500 0.500 0.500 1.0 Tl Tl3 1 0.000 0.000 0.000 1.0 [/CIF]

KSn4S3O12Cl

P6_3

hexagonal

KSn4S3O12Cl crystallizes in the hexagonal P6_3 space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent Cl(1) 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(1), one Sn(2), and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one S(1) atom. In the third O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one Sn(1), and one S(1) atom. In the fourth O site, O(3) is bonded in a distorted water-like geometry to one Sn(2) and one S(1) atom. Cl(1) is bonded to six equivalent Sn(2) atoms to form distorted face-sharing ClSn6 octahedra.

KSn4S3O12Cl crystallizes in the hexagonal P6_3 space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All K(1)-O(1) bond lengths are 2.80 Å. All K(1)-O(2) bond lengths are 3.02 Å. All K(1)-O(4) bond lengths are 3.04 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. All Sn(1)-O(2) bond lengths are 2.33 Å. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent Cl(1) atoms. The Sn(2)-O(3) bond length is 2.45 Å. The Sn(2)-O(4) bond length is 2.49 Å. There is one shorter (2.97 Å) and one longer (2.98 Å) Sn(2)-Cl(1) bond length. 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 1.52 Å. The S(1)-O(3) bond length is 1.52 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(1), one Sn(2), and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one S(1) atom. In the third O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one Sn(1), and one S(1) atom. In the fourth O site, O(3) is bonded in a distorted water-like geometry to one Sn(2) and one S(1) atom. Cl(1) is bonded to six equivalent Sn(2) atoms to form distorted face-sharing ClSn6 octahedra.

[CIF] data_KSn4S3ClO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.198 _cell_length_b 10.198 _cell_length_c 8.353 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSn4S3ClO12 _chemical_formula_sum 'K2 Sn8 S6 Cl2 O24' _cell_volume 752.425 _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 0.973 1.0 K K1 1 0.667 0.333 0.473 1.0 Sn Sn2 1 0.333 0.667 0.456 1.0 Sn Sn3 1 0.667 0.333 0.956 1.0 Sn Sn4 1 0.198 0.216 0.247 1.0 Sn Sn5 1 0.784 0.982 0.247 1.0 Sn Sn6 1 0.802 0.784 0.747 1.0 Sn Sn7 1 0.018 0.802 0.247 1.0 Sn Sn8 1 0.216 0.018 0.747 1.0 Sn Sn9 1 0.982 0.198 0.747 1.0 S S10 1 0.046 0.409 0.254 1.0 S S11 1 0.591 0.636 0.254 1.0 S S12 1 0.954 0.591 0.754 1.0 S S13 1 0.364 0.954 0.254 1.0 S S14 1 0.409 0.364 0.754 1.0 S S15 1 0.636 0.046 0.754 1.0 Cl Cl16 1 0.000 0.000 0.996 1.0 Cl Cl17 1 0.000 0.000 0.496 1.0 O O18 1 0.474 0.116 0.251 1.0 O O19 1 0.884 0.358 0.251 1.0 O O20 1 0.526 0.884 0.751 1.0 O O21 1 0.642 0.526 0.251 1.0 O O22 1 0.116 0.642 0.751 1.0 O O23 1 0.358 0.474 0.751 1.0 O O24 1 0.138 0.581 0.270 1.0 O O25 1 0.419 0.557 0.270 1.0 O O26 1 0.862 0.419 0.770 1.0 O O27 1 0.443 0.862 0.270 1.0 O O28 1 0.581 0.443 0.770 1.0 O O29 1 0.557 0.138 0.770 1.0 O O30 1 0.090 0.346 0.397 1.0 O O31 1 0.654 0.743 0.397 1.0 O O32 1 0.910 0.654 0.897 1.0 O O33 1 0.257 0.910 0.397 1.0 O O34 1 0.346 0.257 0.897 1.0 O O35 1 0.743 0.090 0.897 1.0 O O36 1 0.096 0.362 0.106 1.0 O O37 1 0.638 0.734 0.106 1.0 O O38 1 0.904 0.638 0.606 1.0 O O39 1 0.266 0.904 0.106 1.0 O O40 1 0.362 0.266 0.606 1.0 O O41 1 0.734 0.096 0.606 1.0 [/CIF]

Na2FeO2

Immm

orthorhombic

Na2FeO2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Na(1) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. Fe(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Na(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-25°.

Na2FeO2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Na(1) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.31 Å) and two longer (2.34 Å) Na(1)-O(1) bond lengths. Fe(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Fe(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded to four equivalent Na(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-25°.

[CIF] data_Na2FeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.966 _cell_length_b 4.567 _cell_length_c 5.637 _cell_angle_alpha 113.821 _cell_angle_beta 105.245 _cell_angle_gamma 90.030 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2FeO2 _chemical_formula_sum 'Na2 Fe1 O2' _cell_volume 66.904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.000 0.000 1.0 Na Na1 1 0.314 0.314 0.629 1.0 Na Na2 1 0.686 0.686 0.371 1.0 O O3 1 0.635 0.136 0.271 1.0 O O4 1 0.365 0.864 0.729 1.0 [/CIF]

Ba2MgMoCoO6

Immm

orthorhombic

Ba2MgMoCoO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Mo(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Co(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one Mo(1), and one Co(1) atom to form distorted OBa2MgCoMo trigonal bipyramids that share corners with three equivalent O(1)Ba2MgCoMo trigonal bipyramids, corners with six equivalent O(2)Ba4Mo trigonal bipyramids, edges with two equivalent O(2)Ba4Mo trigonal bipyramids, edges with three equivalent O(1)Ba2MgCoMo trigonal bipyramids, and faces with two equivalent O(1)Ba2MgCoMo trigonal bipyramids. In the second O site, O(2) is bonded to four equivalent Ba(1) and one Mo(1) atom to form distorted OBa4Mo trigonal bipyramids that share corners with five equivalent O(2)Ba4Mo trigonal bipyramids, corners with twelve equivalent O(1)Ba2MgCoMo trigonal bipyramids, edges with four equivalent O(1)Ba2MgCoMo trigonal bipyramids, and edges with four equivalent O(2)Ba4Mo trigonal bipyramids.

Ba2MgMoCoO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.85 Å. There are two shorter (2.87 Å) and two longer (3.21 Å) Ba(1)-O(2) bond lengths. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Mg(1)-O(1) bond lengths are 1.99 Å. Mo(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Mo(1)-O(2) bond lengths are 2.01 Å. All Mo(1)-O(1) bond lengths are 2.11 Å. Co(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Co(1)-O(1) bond lengths are 1.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one Mo(1), and one Co(1) atom to form distorted OBa2MgCoMo trigonal bipyramids that share corners with three equivalent O(1)Ba2MgCoMo trigonal bipyramids, corners with six equivalent O(2)Ba4Mo trigonal bipyramids, edges with two equivalent O(2)Ba4Mo trigonal bipyramids, edges with three equivalent O(1)Ba2MgCoMo trigonal bipyramids, and faces with two equivalent O(1)Ba2MgCoMo trigonal bipyramids. In the second O site, O(2) is bonded to four equivalent Ba(1) and one Mo(1) atom to form distorted OBa4Mo trigonal bipyramids that share corners with five equivalent O(2)Ba4Mo trigonal bipyramids, corners with twelve equivalent O(1)Ba2MgCoMo trigonal bipyramids, edges with four equivalent O(1)Ba2MgCoMo trigonal bipyramids, and edges with four equivalent O(2)Ba4Mo trigonal bipyramids.

[CIF] data_Ba2MgCoMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.689 _cell_length_b 6.690 _cell_length_c 5.810 _cell_angle_alpha 64.250 _cell_angle_beta 64.247 _cell_angle_gamma 50.706 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MgCoMoO6 _chemical_formula_sum 'Ba2 Mg1 Co1 Mo1 O6' _cell_volume 176.428 _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 0.818 0.818 0.682 1.0 Ba Ba1 1 0.182 0.182 0.318 1.0 Mg Mg2 1 0.500 0.500 0.000 1.0 Co Co3 1 0.000 0.000 0.000 1.0 Mo Mo4 1 0.500 0.500 0.500 1.0 O O5 1 0.753 0.247 0.765 1.0 O O6 1 0.753 0.248 0.235 1.0 O O7 1 0.310 0.311 0.689 1.0 O O8 1 0.247 0.752 0.765 1.0 O O9 1 0.690 0.689 0.311 1.0 O O10 1 0.247 0.753 0.235 1.0 [/CIF]

K2MgTi2O5

P1

triclinic

K2MgTi2O5 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(3) atoms. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OKMgTi3 trigonal bipyramids that share corners with two equivalent O(1)KMgTi3 trigonal bipyramids and an edgeedge with one O(3)K3Ti trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one K(2), one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one K(1), two equivalent K(2), and one Ti(1) atom to form distorted OK3Ti trigonal pyramids that share corners with two equivalent O(3)K3Ti trigonal pyramids and an edgeedge with one O(1)KMgTi3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Ti(1), and one Ti(2) atom.

K2MgTi2O5 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(4) atoms. The K(1)-O(1) bond length is 2.89 Å. The K(1)-O(3) bond length is 2.65 Å. Both K(1)-O(4) bond lengths are 2.61 Å. In the second K site, K(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(3) atoms. The K(2)-O(2) bond length is 3.04 Å. The K(2)-O(4) bond length is 2.68 Å. Both K(2)-O(3) bond lengths are 2.61 Å. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(5) atoms. The Mg(1)-O(1) bond length is 1.98 Å. The Mg(1)-O(2) bond length is 1.99 Å. Both Mg(1)-O(5) bond lengths are 1.95 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. The Ti(1)-O(1) bond length is 2.07 Å. The Ti(1)-O(3) bond length is 1.77 Å. The Ti(1)-O(5) bond length is 2.22 Å. Both Ti(1)-O(2) bond lengths are 2.04 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. The Ti(2)-O(2) bond length is 2.07 Å. The Ti(2)-O(4) bond length is 1.76 Å. The Ti(2)-O(5) bond length is 2.24 Å. Both Ti(2)-O(1) bond lengths are 2.09 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OKMgTi3 trigonal bipyramids that share corners with two equivalent O(1)KMgTi3 trigonal bipyramids and an edgeedge with one O(3)K3Ti trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one K(2), one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one K(1), two equivalent K(2), and one Ti(1) atom to form distorted OK3Ti trigonal pyramids that share corners with two equivalent O(3)K3Ti trigonal pyramids and an edgeedge with one O(1)KMgTi3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Ti(1), and one Ti(2) atom.

[CIF] data_K2MgTi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.889 _cell_length_b 6.463 _cell_length_c 7.099 _cell_angle_alpha 93.606 _cell_angle_beta 89.681 _cell_angle_gamma 107.313 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MgTi2O5 _chemical_formula_sum 'K2 Mg1 Ti2 O5' _cell_volume 170.018 _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 0.639 0.275 0.438 1.0 K K1 1 0.365 0.737 0.577 1.0 Mg Mg2 1 0.499 1.000 0.007 1.0 Ti Ti3 1 0.828 0.656 0.083 1.0 Ti Ti4 1 0.171 0.345 0.930 1.0 O O5 1 0.659 0.322 0.036 1.0 O O6 1 0.339 0.676 0.999 1.0 O O7 1 0.839 0.679 0.334 1.0 O O8 1 0.163 0.327 0.681 1.0 O O9 1 0.997 0.995 0.995 1.0 [/CIF]

NpB12

Fm-3m

cubic

NpB12 crystallizes in the cubic Fm-3m space group. Np(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. B(1) is bonded in a 7-coordinate geometry to two equivalent Np(1) and five equivalent B(1) atoms.

NpB12 crystallizes in the cubic Fm-3m space group. Np(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. All Np(1)-B(1) bond lengths are 2.78 Å. B(1) is bonded in a 7-coordinate geometry to two equivalent Np(1) and five equivalent B(1) atoms. There is one shorter (1.71 Å) and four longer (1.79 Å) B(1)-B(1) bond lengths.

[CIF] data_NpB12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.294 _cell_length_b 5.294 _cell_length_c 5.294 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpB12 _chemical_formula_sum 'Np1 B12' _cell_volume 104.935 _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 Np Np0 1 0.000 0.000 0.000 1.0 B B1 1 0.162 0.500 0.500 1.0 B B2 1 0.162 0.500 0.838 1.0 B B3 1 0.162 0.838 0.500 1.0 B B4 1 0.500 0.162 0.838 1.0 B B5 1 0.500 0.162 0.500 1.0 B B6 1 0.838 0.162 0.500 1.0 B B7 1 0.500 0.838 0.162 1.0 B B8 1 0.838 0.500 0.162 1.0 B B9 1 0.500 0.500 0.162 1.0 B B10 1 0.838 0.500 0.500 1.0 B B11 1 0.500 0.838 0.500 1.0 B B12 1 0.500 0.500 0.838 1.0 [/CIF]

In2AsSe

I-42d

tetragonal

In2AsSe is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. In(1) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form corner-sharing InAs2Se2 tetrahedra. As(1) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent Se(1)In4 tetrahedra. Se(1) is bonded to four equivalent In(1) atoms to form SeIn4 tetrahedra that share corners with four equivalent Se(1)In4 tetrahedra and corners with eight equivalent As(1)In4 tetrahedra.

In2AsSe is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. In(1) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form corner-sharing InAs2Se2 tetrahedra. Both In(1)-As(1) bond lengths are 2.74 Å. Both In(1)-Se(1) bond lengths are 2.82 Å. As(1) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent Se(1)In4 tetrahedra. Se(1) is bonded to four equivalent In(1) atoms to form SeIn4 tetrahedra that share corners with four equivalent Se(1)In4 tetrahedra and corners with eight equivalent As(1)In4 tetrahedra.

[CIF] data_In2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.870 _cell_length_b 7.870 _cell_length_c 7.870 _cell_angle_alpha 132.013 _cell_angle_beta 132.013 _cell_angle_gamma 70.209 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2AsSe _chemical_formula_sum 'In4 As2 Se2' _cell_volume 263.793 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.375 0.364 0.489 1.0 In In1 1 0.875 0.886 0.511 1.0 In In2 1 0.114 0.625 0.989 1.0 In In3 1 0.636 0.125 0.011 1.0 As As4 1 0.750 0.250 0.500 1.0 As As5 1 0.000 0.000 0.000 1.0 Se Se6 1 0.250 0.750 0.500 1.0 Se Se7 1 0.500 0.500 0.000 1.0 [/CIF]

LiFePO4

P-1

triclinic

LiFePO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(6), and one O(8) atom. In the second P site, P(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom.

LiFePO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. The Li(1)-O(4) bond length is 2.40 Å. The Li(1)-O(6) bond length is 2.01 Å. The Li(1)-O(7) bond length is 2.22 Å. The Li(1)-O(8) bond length is 2.48 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(5) atoms. The Li(2)-O(1) bond length is 2.07 Å. The Li(2)-O(4) bond length is 1.69 Å. There is one shorter (1.97 Å) and one longer (2.50 Å) Li(2)-O(5) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Fe(1)-O(1) bond length is 2.11 Å. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and one O(8) atom. The Fe(2)-O(4) bond length is 2.54 Å. The Fe(2)-O(6) bond length is 2.22 Å. The Fe(2)-O(7) bond length is 1.98 Å. The Fe(2)-O(8) bond length is 2.29 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(6), and one O(8) atom. The P(1)-O(2) bond length is 1.43 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(6) bond length is 1.78 Å. The P(1)-O(8) bond length is 1.93 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(4) bond length is 2.00 Å. The P(2)-O(5) bond length is 1.42 Å. The P(2)-O(7) bond length is 1.69 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom.

[CIF] data_LiFePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.064 _cell_length_b 6.300 _cell_length_c 9.982 _cell_angle_alpha 108.133 _cell_angle_beta 95.175 _cell_angle_gamma 99.855 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFePO4 _chemical_formula_sum 'Li4 Fe4 P4 O16' _cell_volume 352.802 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.231 0.740 1.0 Li Li1 1 0.825 0.328 0.013 1.0 Li Li2 1 0.175 0.672 0.987 1.0 Li Li3 1 1.000 0.769 0.260 1.0 Fe Fe4 1 0.627 0.231 0.322 1.0 Fe Fe5 1 0.501 0.239 0.742 1.0 Fe Fe6 1 0.499 0.761 0.258 1.0 Fe Fe7 1 0.373 0.769 0.678 1.0 P P8 1 0.192 0.323 0.436 1.0 P P9 1 0.305 0.186 0.046 1.0 P P10 1 0.695 0.814 0.954 1.0 P P11 1 0.808 0.677 0.564 1.0 O O12 1 0.556 0.246 0.114 1.0 O O13 1 0.357 0.185 0.407 1.0 O O14 1 0.948 0.259 0.371 1.0 O O15 1 0.760 0.074 0.879 1.0 O O16 1 0.147 0.332 0.068 1.0 O O17 1 0.211 0.268 0.601 1.0 O O18 1 0.296 0.219 0.884 1.0 O O19 1 0.745 0.419 0.630 1.0 O O20 1 0.255 0.581 0.370 1.0 O O21 1 0.704 0.781 0.116 1.0 O O22 1 0.789 0.732 0.399 1.0 O O23 1 0.853 0.668 0.932 1.0 O O24 1 0.240 0.926 0.121 1.0 O O25 1 0.052 0.741 0.629 1.0 O O26 1 0.643 0.815 0.593 1.0 O O27 1 0.444 0.754 0.886 1.0 [/CIF]

Ni4CuO5

I4/mmm

tetragonal

Ni4CuO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to one O(3) and five equivalent O(2) atoms to form NiO6 octahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Cu(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and four equivalent Cu(1) atoms to form OCu4Ni2 octahedra that share corners with two equivalent O(2)Ni6 octahedra, corners with four equivalent O(1)Cu4Ni2 octahedra, edges with four equivalent O(1)Cu4Ni2 octahedra, and edges with eight equivalent O(3)CuNi5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share a cornercorner with one O(1)Cu4Ni2 octahedra, a cornercorner with one O(3)CuNi5 octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(3)CuNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Ni(2), four equivalent Ni(1), and one Cu(1) atom to form OCuNi5 octahedra that share a cornercorner with one O(2)Ni6 octahedra, corners with five equivalent O(3)CuNi5 octahedra, edges with four equivalent O(1)Cu4Ni2 octahedra, edges with four equivalent O(3)CuNi5 octahedra, and edges with four equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

Ni4CuO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ni(1)-O(1) bond length is 2.12 Å. The Ni(1)-O(2) bond length is 2.12 Å. All Ni(1)-O(3) bond lengths are 2.12 Å. In the second Ni site, Ni(2) is bonded to one O(3) and five equivalent O(2) atoms to form NiO6 octahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Cu(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedra are not tilted. The Ni(2)-O(3) bond length is 2.10 Å. All Ni(2)-O(2) bond lengths are 2.12 Å. Cu(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(3) bond lengths are 2.14 Å. All Cu(1)-O(1) bond lengths are 2.12 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and four equivalent Cu(1) atoms to form OCu4Ni2 octahedra that share corners with two equivalent O(2)Ni6 octahedra, corners with four equivalent O(1)Cu4Ni2 octahedra, edges with four equivalent O(1)Cu4Ni2 octahedra, and edges with eight equivalent O(3)CuNi5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share a cornercorner with one O(1)Cu4Ni2 octahedra, a cornercorner with one O(3)CuNi5 octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(3)CuNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Ni(2), four equivalent Ni(1), and one Cu(1) atom to form OCuNi5 octahedra that share a cornercorner with one O(2)Ni6 octahedra, corners with five equivalent O(3)CuNi5 octahedra, edges with four equivalent O(1)Cu4Ni2 octahedra, edges with four equivalent O(3)CuNi5 octahedra, and edges with four equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

[CIF] data_CuNi4O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.811 _cell_length_b 10.811 _cell_length_c 10.811 _cell_angle_alpha 164.085 _cell_angle_beta 164.085 _cell_angle_gamma 22.580 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNi4O5 _chemical_formula_sum 'Cu1 Ni4 O5' _cell_volume 94.992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.400 0.400 0.000 1.0 Ni Ni2 1 0.800 0.800 0.000 1.0 Ni Ni3 1 0.200 0.200 0.000 1.0 Ni Ni4 1 0.600 0.600 0.000 1.0 O O5 1 0.500 0.500 0.000 1.0 O O6 1 0.700 0.700 0.000 1.0 O O7 1 0.101 0.101 0.000 1.0 O O8 1 0.899 0.899 0.000 1.0 O O9 1 0.300 0.300 0.000 1.0 [/CIF]

Np(SeO3)2

P2_1/c

monoclinic

Np(SeO3)2 crystallizes in the monoclinic P2_1/c space group. Np(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Np(1) and one Se(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Np(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Np(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Np(1) and one Se(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Np(1) and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Np(1) and one Se(2) atom.

Np(SeO3)2 crystallizes in the monoclinic P2_1/c space group. Np(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms. The Np(1)-O(2) bond length is 2.26 Å. The Np(1)-O(3) bond length is 2.33 Å. The Np(1)-O(4) bond length is 2.25 Å. The Np(1)-O(6) bond length is 2.40 Å. There is one shorter (2.35 Å) and one longer (2.46 Å) Np(1)-O(1) bond length. There is one shorter (2.37 Å) and one longer (2.58 Å) Np(1)-O(5) bond length. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. The Se(1)-O(2) bond length is 1.74 Å. The Se(1)-O(3) bond length is 1.73 Å. The Se(1)-O(4) bond length is 1.75 Å. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(5), and one O(6) atom. The Se(2)-O(1) bond length is 1.76 Å. The Se(2)-O(5) bond length is 1.77 Å. The Se(2)-O(6) bond length is 1.71 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Np(1) and one Se(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Np(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Np(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Np(1) and one Se(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Np(1) and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Np(1) and one Se(2) atom.

[CIF] data_Np(SeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.928 _cell_length_b 7.075 _cell_length_c 8.667 _cell_angle_alpha 54.696 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np(SeO3)2 _chemical_formula_sum 'Np4 Se8 O24' _cell_volume 546.874 _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 Np Np0 1 0.597 0.748 0.495 1.0 Np Np1 1 0.097 0.252 0.005 1.0 Np Np2 1 0.903 0.748 0.995 1.0 Np Np3 1 0.403 0.252 0.505 1.0 Se Se4 1 0.423 0.285 0.931 1.0 Se Se5 1 0.923 0.715 0.569 1.0 Se Se6 1 0.286 0.812 0.425 1.0 Se Se7 1 0.786 0.188 0.075 1.0 Se Se8 1 0.214 0.812 0.925 1.0 Se Se9 1 0.714 0.188 0.575 1.0 Se Se10 1 0.077 0.285 0.431 1.0 Se Se11 1 0.577 0.715 0.069 1.0 O O12 1 0.399 0.618 0.450 1.0 O O13 1 0.015 0.474 0.713 1.0 O O14 1 0.593 0.844 0.187 1.0 O O15 1 0.780 0.581 0.619 1.0 O O16 1 0.280 0.419 0.881 1.0 O O17 1 0.902 0.005 0.086 1.0 O O18 1 0.515 0.526 0.787 1.0 O O19 1 0.246 0.957 0.192 1.0 O O20 1 0.746 0.043 0.308 1.0 O O21 1 0.101 0.618 0.950 1.0 O O22 1 0.402 0.995 0.414 1.0 O O23 1 0.907 0.844 0.687 1.0 O O24 1 0.093 0.156 0.313 1.0 O O25 1 0.598 0.005 0.586 1.0 O O26 1 0.899 0.382 0.050 1.0 O O27 1 0.254 0.957 0.692 1.0 O O28 1 0.754 0.043 0.808 1.0 O O29 1 0.485 0.474 0.213 1.0 O O30 1 0.098 0.995 0.914 1.0 O O31 1 0.720 0.581 0.119 1.0 O O32 1 0.220 0.419 0.381 1.0 O O33 1 0.407 0.156 0.813 1.0 O O34 1 0.985 0.526 0.287 1.0 O O35 1 0.601 0.382 0.550 1.0 [/CIF]

Lu2Co7

R-3m

trigonal

Lu2Co7 crystallizes in the trigonal R-3m space group. There are six inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. In the second Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4,4); and six equivalent Co(5) atoms. In the third Lu site, Lu(2) is bonded in a 12-coordinate geometry to three equivalent Co(1) and nine equivalent Co(5) atoms. In the fourth Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4,4); and six equivalent Co(5) atoms. In the fifth Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. In the sixth Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. There are nine inequivalent Co sites. In the first Co site, Co(4) is bonded to four Lu(1,1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra; corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra; edges with two equivalent Co(4)Lu4Co8 cuboctahedra; edges with eight equivalent Co(5)Lu5Co7 cuboctahedra; faces with two equivalent Co(5)Lu5Co7 cuboctahedra; and faces with eight Co(4,4)Lu4Co8 cuboctahedra. In the second Co site, Co(4) is bonded to four Lu(1,1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra; corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra; edges with two equivalent Co(4)Lu4Co8 cuboctahedra; edges with eight equivalent Co(5)Lu5Co7 cuboctahedra; faces with two equivalent Co(5)Lu5Co7 cuboctahedra; and faces with eight Co(4,4)Lu4Co8 cuboctahedra. In the third Co site, Co(1) is bonded to six equivalent Lu(2) and six equivalent Co(5) atoms to form CoLu6Co6 cuboctahedra that share corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra, edges with six equivalent Co(1)Lu6Co6 cuboctahedra, and faces with eighteen equivalent Co(5)Lu5Co7 cuboctahedra. In the fourth Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Lu(1); three Co(4,4,4); and three equivalent Co(5) atoms. In the fifth Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Lu(1); three Co(4,4); and three equivalent Co(5) atoms. In the sixth Co site, Co(4) is bonded to four Lu(1,1); two equivalent Co(2); two equivalent Co(3); and four equivalent Co(4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra, corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra, edges with two equivalent Co(4)Lu4Co8 cuboctahedra, edges with eight equivalent Co(5)Lu5Co7 cuboctahedra, faces with two equivalent Co(5)Lu5Co7 cuboctahedra, and faces with eight equivalent Co(4)Lu4Co8 cuboctahedra. In the seventh Co site, Co(4) is bonded to four equivalent Lu(1), two equivalent Co(2), two equivalent Co(3), and four equivalent Co(4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra, corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra, edges with two equivalent Co(4)Lu4Co8 cuboctahedra, edges with eight equivalent Co(5)Lu5Co7 cuboctahedra, faces with two equivalent Co(5)Lu5Co7 cuboctahedra, and faces with eight equivalent Co(4)Lu4Co8 cuboctahedra. In the eighth Co site, Co(4) is bonded to four equivalent Lu(1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra; corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra; edges with two equivalent Co(4)Lu4Co8 cuboctahedra; edges with eight equivalent Co(5)Lu5Co7 cuboctahedra; faces with two equivalent Co(5)Lu5Co7 cuboctahedra; and faces with eight Co(4,4)Lu4Co8 cuboctahedra. In the ninth Co site, Co(5) is bonded to two equivalent Lu(1), three equivalent Lu(2), one Co(1), one Co(2), one Co(3), and four equivalent Co(5) atoms to form distorted CoLu5Co7 cuboctahedra that share corners with two equivalent Co(1)Lu6Co6 cuboctahedra; corners with six Co(4,4)Lu4Co8 cuboctahedra; corners with nine equivalent Co(5)Lu5Co7 cuboctahedra; edges with four Co(4,4)Lu4Co8 cuboctahedra; edges with four equivalent Co(5)Lu5Co7 cuboctahedra; a faceface with one Co(4)Lu4Co8 cuboctahedra; faces with three equivalent Co(1)Lu6Co6 cuboctahedra; and faces with ten equivalent Co(5)Lu5Co7 cuboctahedra.

Lu2Co7 crystallizes in the trigonal R-3m space group. There are six inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. All Lu(1)-Co(2) bond lengths are 2.83 Å. All Lu(1)-Co(3) bond lengths are 2.83 Å. All Lu(1)-Co(4,4) bond lengths are 3.08 Å. All Lu(1)-Co(5) bond lengths are 3.23 Å. In the second Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4,4); and six equivalent Co(5) atoms. All Lu(1)-Co(2) bond lengths are 2.83 Å. All Lu(1)-Co(3) bond lengths are 2.83 Å. All Lu(1)-Co(4,4,4) bond lengths are 3.08 Å. All Lu(1)-Co(5) bond lengths are 3.23 Å. In the third Lu site, Lu(2) is bonded in a 12-coordinate geometry to three equivalent Co(1) and nine equivalent Co(5) atoms. All Lu(2)-Co(1) bond lengths are 2.91 Å. There are six shorter (2.80 Å) and three longer (3.03 Å) Lu(2)-Co(5) bond lengths. In the fourth Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4,4); and six equivalent Co(5) atoms. All Lu(1)-Co(2) bond lengths are 2.83 Å. All Lu(1)-Co(3) bond lengths are 2.83 Å. All Lu(1)-Co(4,4,4) bond lengths are 3.08 Å. All Lu(1)-Co(5) bond lengths are 3.23 Å. In the fifth Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. All Lu(1)-Co(2) bond lengths are 2.83 Å. All Lu(1)-Co(3) bond lengths are 2.83 Å. All Lu(1)-Co(4,4) bond lengths are 3.08 Å. All Lu(1)-Co(5) bond lengths are 3.23 Å. In the sixth Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. All Lu(1)-Co(2) bond lengths are 2.83 Å. All Lu(1)-Co(3) bond lengths are 2.83 Å. All Lu(1)-Co(4,4) bond lengths are 3.08 Å. All Lu(1)-Co(5) bond lengths are 3.23 Å. There are nine inequivalent Co sites. In the first Co site, Co(4) is bonded to four Lu(1,1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra; corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra; edges with two equivalent Co(4)Lu4Co8 cuboctahedra; edges with eight equivalent Co(5)Lu5Co7 cuboctahedra; faces with two equivalent Co(5)Lu5Co7 cuboctahedra; and faces with eight Co(4,4)Lu4Co8 cuboctahedra. Both Co(4)-Co(2) bond lengths are 2.44 Å. Both Co(4)-Co(3) bond lengths are 2.45 Å. All Co(4)-Co(4,4) bond lengths are 2.45 Å. In the second Co site, Co(4) is bonded to four Lu(1,1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra; corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra; edges with two equivalent Co(4)Lu4Co8 cuboctahedra; edges with eight equivalent Co(5)Lu5Co7 cuboctahedra; faces with two equivalent Co(5)Lu5Co7 cuboctahedra; and faces with eight Co(4,4)Lu4Co8 cuboctahedra. Both Co(4)-Co(2) bond lengths are 2.44 Å. Both Co(4)-Co(3) bond lengths are 2.45 Å. Both Co(4)-Co(4) bond lengths are 2.45 Å. In the third Co site, Co(1) is bonded to six equivalent Lu(2) and six equivalent Co(5) atoms to form CoLu6Co6 cuboctahedra that share corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra, edges with six equivalent Co(1)Lu6Co6 cuboctahedra, and faces with eighteen equivalent Co(5)Lu5Co7 cuboctahedra. All Co(1)-Co(5) bond lengths are 2.47 Å. In the fourth Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Lu(1); three Co(4,4,4); and three equivalent Co(5) atoms. The Co(2)-Co(4) bond length is 2.44 Å. All Co(2)-Co(5) bond lengths are 2.43 Å. In the fifth Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Lu(1); three Co(4,4); and three equivalent Co(5) atoms. All Co(3)-Co(4,4) bond lengths are 2.45 Å. All Co(3)-Co(5) bond lengths are 2.43 Å. In the sixth Co site, Co(4) is bonded to four Lu(1,1); two equivalent Co(2); two equivalent Co(3); and four equivalent Co(4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra, corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra, edges with two equivalent Co(4)Lu4Co8 cuboctahedra, edges with eight equivalent Co(5)Lu5Co7 cuboctahedra, faces with two equivalent Co(5)Lu5Co7 cuboctahedra, and faces with eight equivalent Co(4)Lu4Co8 cuboctahedra. Both Co(4)-Co(2) bond lengths are 2.44 Å. Both Co(4)-Co(3) bond lengths are 2.45 Å. All Co(4)-Co(4) bond lengths are 2.45 Å. In the seventh Co site, Co(4) is bonded to four equivalent Lu(1), two equivalent Co(2), two equivalent Co(3), and four equivalent Co(4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra, corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra, edges with two equivalent Co(4)Lu4Co8 cuboctahedra, edges with eight equivalent Co(5)Lu5Co7 cuboctahedra, faces with two equivalent Co(5)Lu5Co7 cuboctahedra, and faces with eight equivalent Co(4)Lu4Co8 cuboctahedra. Both Co(4)-Co(2) bond lengths are 2.44 Å. All Co(4)-Co(4) bond lengths are 2.45 Å. In the eighth Co site, Co(4) is bonded to four equivalent Lu(1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoLu4Co8 cuboctahedra that share corners with four equivalent Co(4)Lu4Co8 cuboctahedra; corners with twelve equivalent Co(5)Lu5Co7 cuboctahedra; edges with two equivalent Co(4)Lu4Co8 cuboctahedra; edges with eight equivalent Co(5)Lu5Co7 cuboctahedra; faces with two equivalent Co(5)Lu5Co7 cuboctahedra; and faces with eight Co(4,4)Lu4Co8 cuboctahedra. Both Co(4)-Co(4) bond lengths are 2.45 Å. In the ninth Co site, Co(5) is bonded to two equivalent Lu(1), three equivalent Lu(2), one Co(1), one Co(2), one Co(3), and four equivalent Co(5) atoms to form distorted CoLu5Co7 cuboctahedra that share corners with two equivalent Co(1)Lu6Co6 cuboctahedra; corners with six Co(4,4)Lu4Co8 cuboctahedra; corners with nine equivalent Co(5)Lu5Co7 cuboctahedra; edges with four Co(4,4)Lu4Co8 cuboctahedra; edges with four equivalent Co(5)Lu5Co7 cuboctahedra; a faceface with one Co(4)Lu4Co8 cuboctahedra; faces with three equivalent Co(1)Lu6Co6 cuboctahedra; and faces with ten equivalent Co(5)Lu5Co7 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Co(5)-Co(5) bond lengths.

[CIF] data_Lu2Co7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.904 _cell_length_b 4.904 _cell_length_c 12.293 _cell_angle_alpha 78.494 _cell_angle_beta 78.494 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2Co7 _chemical_formula_sum 'Lu4 Co14' _cell_volume 249.135 _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 Lu Lu0 1 0.948 0.948 0.156 1.0 Lu Lu1 1 0.052 0.052 0.844 1.0 Lu Lu2 1 0.852 0.852 0.444 1.0 Lu Lu3 1 0.148 0.148 0.556 1.0 Co Co4 1 0.500 0.500 0.500 1.0 Co Co5 1 0.722 0.722 0.834 1.0 Co Co6 1 0.278 0.278 0.166 1.0 Co Co7 1 0.611 0.611 0.167 1.0 Co Co8 1 0.389 0.389 0.833 1.0 Co Co9 1 0.000 0.500 0.000 1.0 Co Co10 1 0.500 0.000 0.000 1.0 Co Co11 1 0.500 0.500 0.000 1.0 Co Co12 1 0.389 0.389 0.331 1.0 Co Co13 1 0.891 0.389 0.331 1.0 Co Co14 1 0.389 0.891 0.331 1.0 Co Co15 1 0.611 0.611 0.669 1.0 Co Co16 1 0.109 0.611 0.669 1.0 Co Co17 1 0.611 0.109 0.669 1.0 [/CIF]

Be26UTh

F432

cubic

Be26UTh crystallizes in the cubic F432 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one Be(2), nine equivalent Be(1), one U(1), and one Th(1) atom to form distorted BeThUBe10 cuboctahedra that share a cornercorner with one Be(2)Be12 cuboctahedra, corners with twenty-seven equivalent Be(1)ThUBe10 cuboctahedra, edges with eight equivalent Be(1)ThUBe10 cuboctahedra, faces with two equivalent Be(2)Be12 cuboctahedra, and faces with twenty-three equivalent Be(1)ThUBe10 cuboctahedra. In the second Be site, Be(2) is bonded to twelve equivalent Be(1) atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. U(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(1) atoms. Th(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(1) atoms.

Be26UTh crystallizes in the cubic F432 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one Be(2), nine equivalent Be(1), one U(1), and one Th(1) atom to form distorted BeThUBe10 cuboctahedra that share a cornercorner with one Be(2)Be12 cuboctahedra, corners with twenty-seven equivalent Be(1)ThUBe10 cuboctahedra, edges with eight equivalent Be(1)ThUBe10 cuboctahedra, faces with two equivalent Be(2)Be12 cuboctahedra, and faces with twenty-three equivalent Be(1)ThUBe10 cuboctahedra. The Be(1)-Be(2) bond length is 2.15 Å. There are a spread of Be(1)-Be(1) bond distances ranging from 2.20-2.35 Å. The Be(1)-U(1) bond length is 2.99 Å. The Be(1)-Th(1) bond length is 3.03 Å. In the second Be site, Be(2) is bonded to twelve equivalent Be(1) atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. U(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(1) atoms. Th(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(1) atoms.

[CIF] data_ThUBe26 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.244 _cell_length_b 7.244 _cell_length_c 7.244 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThUBe26 _chemical_formula_sum 'Th1 U1 Be26' _cell_volume 268.813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.000 0.000 0.000 1.0 U U1 1 0.500 0.500 0.500 1.0 Be Be2 1 0.538 0.313 0.957 1.0 Be Be3 1 0.957 0.192 0.538 1.0 Be Be4 1 0.313 0.538 0.192 1.0 Be Be5 1 0.192 0.957 0.313 1.0 Be Be6 1 0.043 0.687 0.462 1.0 Be Be7 1 0.462 0.808 0.043 1.0 Be Be8 1 0.687 0.043 0.808 1.0 Be Be9 1 0.808 0.462 0.687 1.0 Be Be10 1 0.957 0.538 0.313 1.0 Be Be11 1 0.538 0.957 0.192 1.0 Be Be12 1 0.192 0.313 0.538 1.0 Be Be13 1 0.313 0.192 0.957 1.0 Be Be14 1 0.462 0.043 0.687 1.0 Be Be15 1 0.043 0.462 0.808 1.0 Be Be16 1 0.808 0.687 0.043 1.0 Be Be17 1 0.687 0.808 0.462 1.0 Be Be18 1 0.313 0.957 0.538 1.0 Be Be19 1 0.192 0.538 0.957 1.0 Be Be20 1 0.538 0.192 0.313 1.0 Be Be21 1 0.957 0.313 0.192 1.0 Be Be22 1 0.687 0.462 0.043 1.0 Be Be23 1 0.808 0.043 0.462 1.0 Be Be24 1 0.043 0.808 0.687 1.0 Be Be25 1 0.462 0.687 0.808 1.0 Be Be26 1 0.250 0.250 0.250 1.0 Be Be27 1 0.750 0.750 0.750 1.0 [/CIF]

H2O

P2_12_12_1

orthorhombic

H2O is Indium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve water molecules. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one O(3) atom. O(3) is bonded in a water-like geometry to one H(1) and one H(4) atom.

H2O is Indium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve water molecules. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.99 Å. In the second H site, H(4) is bonded in a single-bond geometry to one O(3) atom. The H(4)-O(3) bond length is 0.99 Å. O(3) is bonded in a water-like geometry to one H(1) and one H(4) atom.

[CIF] data_H2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.913 _cell_length_b 7.980 _cell_length_c 8.040 _cell_angle_alpha 89.999 _cell_angle_beta 89.989 _cell_angle_gamma 89.989 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2O _chemical_formula_sum 'H24 O12' _cell_volume 251.039 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.488 0.923 0.648 1.0 H H1 1 0.856 0.091 0.947 1.0 H H2 1 0.011 0.155 0.571 1.0 H H3 1 0.688 0.281 0.225 1.0 H H4 1 0.062 0.719 0.725 1.0 H H5 1 0.239 0.655 0.429 1.0 H H6 1 0.394 0.591 0.053 1.0 H H7 1 0.762 0.423 0.352 1.0 H H8 1 0.188 0.219 0.275 1.0 H H9 1 0.144 0.959 0.899 1.0 H H10 1 0.452 0.223 0.782 1.0 H H11 1 0.606 0.042 0.399 1.0 H H12 1 0.798 0.723 0.218 1.0 H H13 1 0.298 0.777 0.282 1.0 H H14 1 0.894 0.909 0.447 1.0 H H15 1 0.106 0.459 0.101 1.0 H H16 1 0.644 0.541 0.601 1.0 H H17 1 0.356 0.409 0.553 1.0 H H18 1 0.262 0.077 0.148 1.0 H H19 1 0.988 0.577 0.852 1.0 H H20 1 0.952 0.277 0.719 1.0 H H21 1 0.740 0.845 0.071 1.0 H H22 1 0.562 0.781 0.775 1.0 H H23 1 0.511 0.345 0.929 1.0 O O24 1 1.000 0.999 0.991 1.0 O O25 1 0.500 0.501 0.509 1.0 O O26 1 0.750 0.001 0.491 1.0 O O27 1 0.624 0.756 0.136 1.0 O O28 1 0.365 0.136 0.244 1.0 O O29 1 0.124 0.744 0.364 1.0 O O30 1 0.865 0.364 0.256 1.0 O O31 1 0.626 0.256 0.864 1.0 O O32 1 0.385 0.864 0.744 1.0 O O33 1 0.251 0.499 0.009 1.0 O O34 1 0.126 0.244 0.636 1.0 O O35 1 0.885 0.636 0.756 1.0 [/CIF]

Sr2MnGaO5

C2/m

monoclinic

Sr2MnGaO5 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-7°. Ga(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted GaO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and an edgeedge with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(1)Sr4Mn2 octahedra, corners with four equivalent O(3)Sr2Ga2 trigonal pyramids, edges with two equivalent O(1)Sr4Mn2 octahedra, and faces with four equivalent O(2)Sr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(2)Sr4Mn2 octahedra, corners with four equivalent O(3)Sr2Ga2 trigonal pyramids, edges with two equivalent O(2)Sr4Mn2 octahedra, and faces with four equivalent O(1)Sr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Sr(1) and two equivalent Ga(1) atoms to form OSr2Ga2 trigonal pyramids that share corners with four equivalent O(1)Sr4Mn2 octahedra, corners with four equivalent O(2)Sr4Mn2 octahedra, and an edgeedge with one O(3)Sr2Ga2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-69°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mn(1), and one Ga(1) atom.

Sr2MnGaO5 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. The Sr(1)-O(3) bond length is 2.40 Å. There is one shorter (2.68 Å) and one longer (2.69 Å) Sr(1)-O(1) bond length. There is one shorter (2.66 Å) and one longer (2.69 Å) Sr(1)-O(2) bond length. There are a spread of Sr(1)-O(4) bond distances ranging from 2.58-3.10 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Mn(1)-O(1) bond lengths are 1.95 Å. Both Mn(1)-O(2) bond lengths are 1.96 Å. Both Mn(1)-O(4) bond lengths are 2.41 Å. Ga(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted GaO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and an edgeedge with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga(1)-O(3) bond length. Both Ga(1)-O(4) bond lengths are 1.85 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(1)Sr4Mn2 octahedra, corners with four equivalent O(3)Sr2Ga2 trigonal pyramids, edges with two equivalent O(1)Sr4Mn2 octahedra, and faces with four equivalent O(2)Sr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(2)Sr4Mn2 octahedra, corners with four equivalent O(3)Sr2Ga2 trigonal pyramids, edges with two equivalent O(2)Sr4Mn2 octahedra, and faces with four equivalent O(1)Sr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Sr(1) and two equivalent Ga(1) atoms to form OSr2Ga2 trigonal pyramids that share corners with four equivalent O(1)Sr4Mn2 octahedra, corners with four equivalent O(2)Sr4Mn2 octahedra, and an edgeedge with one O(3)Sr2Ga2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-69°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mn(1), and one Ga(1) atom.

[CIF] data_Sr2MnGaO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.503 _cell_length_b 5.558 _cell_length_c 9.093 _cell_angle_alpha 107.641 _cell_angle_beta 107.457 _cell_angle_gamma 90.491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnGaO5 _chemical_formula_sum 'Sr4 Mn2 Ga2 O10' _cell_volume 251.332 _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 Ga Ga0 1 0.321 0.316 0.500 1.0 Ga Ga1 1 0.679 0.685 0.500 1.0 Mn Mn2 1 0.500 0.500 0.000 1.0 Mn Mn3 1 0.000 1.000 1.000 1.0 O O4 1 0.743 0.743 0.986 1.0 O O5 1 0.257 0.257 0.014 1.0 O O6 1 0.752 0.252 0.004 1.0 O O7 1 0.248 0.748 0.996 1.0 O O8 1 0.676 0.336 0.500 1.0 O O9 1 0.324 0.664 0.500 1.0 O O10 1 0.336 0.322 0.708 1.0 O O11 1 0.664 0.678 0.292 1.0 O O12 1 0.871 0.886 0.708 1.0 O O13 1 0.129 0.114 0.292 1.0 Sr Sr14 1 0.902 0.373 0.777 1.0 Sr Sr15 1 0.098 0.627 0.223 1.0 Sr Sr16 1 0.375 0.904 0.777 1.0 Sr Sr17 1 0.625 0.096 0.223 1.0 [/CIF]

BaSrDySbO6

P222

orthorhombic

BaSrDySbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P222 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Dy(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share faces with four equivalent Dy(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to four equivalent O(2), four equivalent O(4), and four equivalent O(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(5), and four equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(6) atoms. Dy(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form DyO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-19°. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SbO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-19°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), one Sr(1), one Sr(3), one Dy(1), and one Sb(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), one Sr(1), one Sr(4), one Dy(1), and one Sb(1) atom. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), one Sr(4), one Dy(1), and one Sb(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Sr(4), one Dy(1), and one Sb(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), one Sr(2), one Sr(3), one Dy(1), and one Sb(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Sr(2), one Dy(1), and one Sb(1) atom.

BaSrDySbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P222 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Dy(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.00 Å. All Ba(1)-O(2) bond lengths are 2.98 Å. All Ba(1)-O(3) bond lengths are 3.00 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share faces with four equivalent Dy(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. All Ba(2)-O(4) bond lengths are 2.98 Å. All Ba(2)-O(5) bond lengths are 3.03 Å. All Ba(2)-O(6) bond lengths are 2.98 Å. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to four equivalent O(2), four equivalent O(4), and four equivalent O(6) atoms. All Ba(3)-O(2) bond lengths are 3.01 Å. All Ba(3)-O(4) bond lengths are 3.32 Å. All Ba(3)-O(6) bond lengths are 2.75 Å. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. All Ba(4)-O(2) bond lengths are 2.75 Å. All Ba(4)-O(3) bond lengths are 3.34 Å. All Ba(4)-O(4) bond lengths are 3.02 Å. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(5), and four equivalent O(6) atoms. All Sr(1)-O(1) bond lengths are 3.00 Å. All Sr(1)-O(5) bond lengths are 2.63 Å. All Sr(1)-O(6) bond lengths are 3.21 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. All Sr(2)-O(3) bond lengths are 3.01 Å. All Sr(2)-O(4) bond lengths are 2.65 Å. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(5) atoms. All Sr(3)-O(3) bond lengths are 2.63 Å. All Sr(3)-O(5) bond lengths are 2.98 Å. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(6) atoms. All Sr(4)-O(1) bond lengths are 2.65 Å. All Sr(4)-O(2) bond lengths are 3.22 Å. All Sr(4)-O(6) bond lengths are 3.01 Å. Dy(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form DyO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-19°. The Dy(1)-O(1) bond length is 2.21 Å. The Dy(1)-O(2) bond length is 2.26 Å. The Dy(1)-O(3) bond length is 2.25 Å. The Dy(1)-O(4) bond length is 2.29 Å. The Dy(1)-O(5) bond length is 2.22 Å. The Dy(1)-O(6) bond length is 2.22 Å. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SbO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-19°. The Sb(1)-O(1) bond length is 2.01 Å. The Sb(1)-O(2) bond length is 2.02 Å. The Sb(1)-O(3) bond length is 2.02 Å. The Sb(1)-O(4) bond length is 2.04 Å. The Sb(1)-O(5) bond length is 2.01 Å. The Sb(1)-O(6) bond length is 2.01 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), one Sr(1), one Sr(3), one Dy(1), and one Sb(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), one Sr(1), one Sr(4), one Dy(1), and one Sb(1) atom. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), one Sr(4), one Dy(1), and one Sb(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Sr(4), one Dy(1), and one Sb(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), one Sr(2), one Sr(3), one Dy(1), and one Sb(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Sr(2), one Dy(1), and one Sb(1) atom.

[CIF] data_BaSrDySbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.437 _cell_length_b 8.419 _cell_length_c 8.428 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrDySbO6 _chemical_formula_sum 'Ba4 Sr4 Dy4 Sb4 O24' _cell_volume 598.659 _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 0.000 0.000 0.000 1.0 Ba Ba1 1 0.500 0.500 0.500 1.0 Ba Ba2 1 0.500 0.000 0.500 1.0 Ba Ba3 1 0.500 0.000 0.000 1.0 Sr Sr4 1 0.000 0.500 0.500 1.0 Sr Sr5 1 0.500 0.500 0.000 1.0 Sr Sr6 1 0.000 0.500 0.000 1.0 Sr Sr7 1 0.000 0.000 0.500 1.0 Dy Dy8 1 0.753 0.748 0.749 1.0 Dy Dy9 1 0.247 0.252 0.749 1.0 Dy Dy10 1 0.247 0.748 0.251 1.0 Dy Dy11 1 0.753 0.252 0.251 1.0 Sb Sb12 1 0.246 0.253 0.251 1.0 Sb Sb13 1 0.754 0.747 0.251 1.0 Sb Sb14 1 0.754 0.253 0.749 1.0 Sb Sb15 1 0.246 0.747 0.749 1.0 O O16 1 0.012 0.222 0.278 1.0 O O17 1 0.988 0.778 0.278 1.0 O O18 1 0.988 0.222 0.722 1.0 O O19 1 0.012 0.778 0.722 1.0 O O20 1 0.269 0.015 0.229 1.0 O O21 1 0.269 0.985 0.771 1.0 O O22 1 0.731 0.985 0.229 1.0 O O23 1 0.731 0.015 0.771 1.0 O O24 1 0.220 0.280 0.014 1.0 O O25 1 0.780 0.280 0.986 1.0 O O26 1 0.220 0.720 0.986 1.0 O O27 1 0.780 0.720 0.014 1.0 O O28 1 0.484 0.280 0.224 1.0 O O29 1 0.516 0.720 0.224 1.0 O O30 1 0.516 0.280 0.776 1.0 O O31 1 0.484 0.720 0.776 1.0 O O32 1 0.218 0.488 0.277 1.0 O O33 1 0.218 0.512 0.723 1.0 O O34 1 0.782 0.512 0.277 1.0 O O35 1 0.782 0.488 0.723 1.0 O O36 1 0.271 0.232 0.487 1.0 O O37 1 0.729 0.232 0.513 1.0 O O38 1 0.271 0.768 0.513 1.0 O O39 1 0.729 0.768 0.487 1.0 [/CIF]

BaSmLaMn3O9

P321

trigonal

BaSmLaMn3O9 crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with six equivalent Mn(3)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with six equivalent Mn(2)O6 octahedra. Sm(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 21-24°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-21°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Sm(1), one La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Sm(1), one La(1), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Sm(1), and two equivalent Mn(2) atoms.

BaSmLaMn3O9 crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with six equivalent Mn(3)O6 octahedra. There are three shorter (2.69 Å) and three longer (2.93 Å) Ba(1)-O(2) bond lengths. All Ba(1)-O(3) bond lengths are 2.92 Å. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with six equivalent Mn(2)O6 octahedra. All Ba(2)-O(1) bond lengths are 2.90 Å. There are three shorter (2.66 Å) and three longer (2.96 Å) Ba(2)-O(4) bond lengths. Sm(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. All Sm(1)-O(1) bond lengths are 2.40 Å. All Sm(1)-O(3) bond lengths are 2.64 Å. All Sm(1)-O(4) bond lengths are 2.82 Å. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All La(1)-O(1) bond lengths are 2.70 Å. All La(1)-O(2) bond lengths are 2.80 Å. All La(1)-O(3) bond lengths are 2.47 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 21-24°. All Mn(1)-O(1) bond lengths are 2.00 Å. All Mn(1)-O(3) bond lengths are 1.99 Å. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-24°. All Mn(2)-O(1) bond lengths are 2.04 Å. All Mn(2)-O(4) bond lengths are 1.97 Å. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-21°. All Mn(3)-O(2) bond lengths are 1.98 Å. All Mn(3)-O(3) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Sm(1), one La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Sm(1), one La(1), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Sm(1), and two equivalent Mn(2) atoms.

[CIF] data_BaLaSmMn3O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.622 _cell_length_b 5.622 _cell_length_c 13.532 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaSmMn3O9 _chemical_formula_sum 'Ba2 La2 Sm2 Mn6 O18' _cell_volume 370.368 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Ba Ba1 1 0.000 0.000 0.500 1.0 La La2 1 0.333 0.667 0.831 1.0 La La3 1 0.667 0.333 0.169 1.0 Sm Sm4 1 0.333 0.667 0.330 1.0 Sm Sm5 1 0.667 0.333 0.670 1.0 Mn Mn6 1 0.000 0.000 0.252 1.0 Mn Mn7 1 0.333 0.667 0.582 1.0 Mn Mn8 1 0.667 0.333 0.917 1.0 Mn Mn9 1 0.000 0.000 0.748 1.0 Mn Mn10 1 0.333 0.667 0.083 1.0 Mn Mn11 1 0.667 0.333 0.418 1.0 O O12 1 0.755 0.097 0.328 1.0 O O13 1 0.097 0.755 0.672 1.0 O O14 1 0.478 0.478 0.000 1.0 O O15 1 0.342 0.245 0.328 1.0 O O16 1 0.658 0.903 0.672 1.0 O O17 1 0.000 0.522 0.000 1.0 O O18 1 0.903 0.658 0.328 1.0 O O19 1 0.245 0.342 0.672 1.0 O O20 1 0.522 0.000 0.000 1.0 O O21 1 0.657 0.768 0.175 1.0 O O22 1 0.000 0.473 0.500 1.0 O O23 1 0.343 0.111 0.825 1.0 O O24 1 0.111 0.343 0.175 1.0 O O25 1 0.473 0.000 0.500 1.0 O O26 1 0.768 0.657 0.825 1.0 O O27 1 0.232 0.889 0.175 1.0 O O28 1 0.527 0.527 0.500 1.0 O O29 1 0.889 0.232 0.825 1.0 [/CIF]

Sb5S3O5

P1

triclinic

Sb5S3O5 crystallizes in the triclinic P1 space group. There are twenty inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(17), one O(2), and one O(6) atom. In the second Sb site, Sb(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(14), one O(18), and one O(5) atom. In the third Sb site, Sb(3) is bonded in a distorted rectangular see-saw-like geometry to one O(15), one O(19), one O(4), and one O(8) atom. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(3), and one O(7) atom. In the fifth Sb site, Sb(5) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(17), one O(2), and one O(4) atom. In the sixth Sb site, Sb(6) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(18), one O(3), and one O(9) atom. In the seventh Sb site, Sb(7) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(19), one O(2), and one O(4) atom. In the eighth Sb site, Sb(8) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(11), one O(20), and one O(3) atom. In the ninth Sb site, Sb(9) is bonded in a distorted T-shaped geometry to one O(13), one O(18), and one O(9) atom. In the tenth Sb site, Sb(10) is bonded in a distorted T-shaped geometry to one O(10), one O(14), and one O(17) atom. In the eleventh Sb site, Sb(11) is bonded in a distorted T-shaped geometry to one O(11), one O(15), and one O(20) atom. In the twelfth Sb site, Sb(12) is bonded in a distorted T-shaped geometry to one O(12), one O(16), and one O(19) atom. In the thirteenth Sb site, Sb(13) is bonded in a distorted single-bond geometry to one S(11), one S(2), one S(5), and one O(5) atom. In the fourteenth Sb site, Sb(14) is bonded in a distorted single-bond geometry to one S(1), one S(12), one S(6), and one O(6) atom. In the fifteenth Sb site, Sb(15) is bonded in a distorted single-bond geometry to one S(4), one S(7), one S(9), and one O(7) atom. In the sixteenth Sb site, Sb(16) is bonded in a distorted single-bond geometry to one S(10), one S(3), one S(8), and one O(8) atom. In the seventeenth Sb site, Sb(17) is bonded in a distorted T-shaped geometry to one S(10), one S(3), and one S(6) atom. In the eighteenth Sb site, Sb(18) is bonded in a distorted T-shaped geometry to one S(4), one S(5), and one S(9) atom. In the nineteenth Sb site, Sb(19) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(12), and one S(8) atom. In the twentieth Sb site, Sb(20) is bonded in a distorted T-shaped geometry to one S(11), one S(2), and one S(7) atom. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Sb(14) and one Sb(19) atom. In the second S site, S(2) is bonded in a water-like geometry to one Sb(13) and one Sb(20) atom. In the third S site, S(3) is bonded in a water-like geometry to one Sb(16) and one Sb(17) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one Sb(15) and one Sb(18) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Sb(13) and one Sb(18) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one Sb(14) and one Sb(17) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one Sb(15) and one Sb(20) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one Sb(16) and one Sb(19) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Sb(15) and one Sb(18) atom. In the tenth S site, S(10) is bonded in an L-shaped geometry to one Sb(16) and one Sb(17) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Sb(13) and one Sb(20) atom. In the twelfth S site, S(12) is bonded in an L-shaped geometry to one Sb(14) and one Sb(19) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sb(2), one Sb(6), and one Sb(8) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(5), and one Sb(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sb(4), one Sb(6), and one Sb(8) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sb(3), one Sb(5), and one Sb(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sb(13) and one Sb(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Sb(1) and one Sb(14) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Sb(15) and one Sb(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sb(16) and one Sb(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Sb(6) and one Sb(9) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Sb(10) and one Sb(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Sb(11) and one Sb(8) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Sb(12) and one Sb(7) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one Sb(9) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Sb(10) and one Sb(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Sb(11) and one Sb(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Sb(12) and one Sb(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Sb(1), one Sb(10), and one Sb(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Sb(2), one Sb(6), and one Sb(9) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Sb(12), one Sb(3), and one Sb(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Sb(11), one Sb(4), and one Sb(8) atom.

Sb5S3O5 crystallizes in the triclinic P1 space group. There are twenty inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(17), one O(2), and one O(6) atom. The Sb(1)-O(13) bond length is 2.03 Å. The Sb(1)-O(17) bond length is 2.05 Å. The Sb(1)-O(2) bond length is 2.39 Å. The Sb(1)-O(6) bond length is 2.01 Å. In the second Sb site, Sb(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(14), one O(18), and one O(5) atom. The Sb(2)-O(1) bond length is 2.40 Å. The Sb(2)-O(14) bond length is 2.02 Å. The Sb(2)-O(18) bond length is 2.05 Å. The Sb(2)-O(5) bond length is 2.01 Å. In the third Sb site, Sb(3) is bonded in a distorted rectangular see-saw-like geometry to one O(15), one O(19), one O(4), and one O(8) atom. The Sb(3)-O(15) bond length is 2.02 Å. The Sb(3)-O(19) bond length is 2.04 Å. The Sb(3)-O(4) bond length is 2.41 Å. The Sb(3)-O(8) bond length is 2.01 Å. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(3), and one O(7) atom. The Sb(4)-O(16) bond length is 2.02 Å. The Sb(4)-O(20) bond length is 2.04 Å. The Sb(4)-O(3) bond length is 2.41 Å. The Sb(4)-O(7) bond length is 2.01 Å. In the fifth Sb site, Sb(5) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(17), one O(2), and one O(4) atom. The Sb(5)-O(10) bond length is 1.96 Å. The Sb(5)-O(17) bond length is 2.47 Å. The Sb(5)-O(2) bond length is 2.00 Å. The Sb(5)-O(4) bond length is 2.12 Å. In the sixth Sb site, Sb(6) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(18), one O(3), and one O(9) atom. The Sb(6)-O(1) bond length is 2.00 Å. The Sb(6)-O(18) bond length is 2.46 Å. The Sb(6)-O(3) bond length is 2.12 Å. The Sb(6)-O(9) bond length is 1.96 Å. In the seventh Sb site, Sb(7) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(19), one O(2), and one O(4) atom. The Sb(7)-O(12) bond length is 1.96 Å. The Sb(7)-O(19) bond length is 2.47 Å. The Sb(7)-O(2) bond length is 2.12 Å. The Sb(7)-O(4) bond length is 2.00 Å. In the eighth Sb site, Sb(8) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(11), one O(20), and one O(3) atom. The Sb(8)-O(1) bond length is 2.11 Å. The Sb(8)-O(11) bond length is 1.96 Å. The Sb(8)-O(20) bond length is 2.49 Å. The Sb(8)-O(3) bond length is 2.00 Å. In the ninth Sb site, Sb(9) is bonded in a distorted T-shaped geometry to one O(13), one O(18), and one O(9) atom. The Sb(9)-O(13) bond length is 1.95 Å. The Sb(9)-O(18) bond length is 2.04 Å. The Sb(9)-O(9) bond length is 1.97 Å. In the tenth Sb site, Sb(10) is bonded in a distorted T-shaped geometry to one O(10), one O(14), and one O(17) atom. The Sb(10)-O(10) bond length is 1.98 Å. The Sb(10)-O(14) bond length is 1.95 Å. The Sb(10)-O(17) bond length is 2.04 Å. In the eleventh Sb site, Sb(11) is bonded in a distorted T-shaped geometry to one O(11), one O(15), and one O(20) atom. The Sb(11)-O(11) bond length is 1.98 Å. The Sb(11)-O(15) bond length is 1.94 Å. The Sb(11)-O(20) bond length is 2.04 Å. In the twelfth Sb site, Sb(12) is bonded in a distorted T-shaped geometry to one O(12), one O(16), and one O(19) atom. The Sb(12)-O(12) bond length is 1.98 Å. The Sb(12)-O(16) bond length is 1.94 Å. The Sb(12)-O(19) bond length is 2.04 Å. In the thirteenth Sb site, Sb(13) is bonded in a distorted single-bond geometry to one S(11), one S(2), one S(5), and one O(5) atom. The Sb(13)-S(11) bond length is 3.00 Å. The Sb(13)-S(2) bond length is 2.53 Å. The Sb(13)-S(5) bond length is 2.53 Å. The Sb(13)-O(5) bond length is 1.95 Å. In the fourteenth Sb site, Sb(14) is bonded in a distorted single-bond geometry to one S(1), one S(12), one S(6), and one O(6) atom. The Sb(14)-S(1) bond length is 2.54 Å. The Sb(14)-S(12) bond length is 3.04 Å. The Sb(14)-S(6) bond length is 2.53 Å. The Sb(14)-O(6) bond length is 1.96 Å. In the fifteenth Sb site, Sb(15) is bonded in a distorted single-bond geometry to one S(4), one S(7), one S(9), and one O(7) atom. The Sb(15)-S(4) bond length is 2.53 Å. The Sb(15)-S(7) bond length is 2.54 Å. The Sb(15)-S(9) bond length is 2.99 Å. The Sb(15)-O(7) bond length is 1.96 Å. In the sixteenth Sb site, Sb(16) is bonded in a distorted single-bond geometry to one S(10), one S(3), one S(8), and one O(8) atom. The Sb(16)-S(10) bond length is 3.04 Å. The Sb(16)-S(3) bond length is 2.53 Å. The Sb(16)-S(8) bond length is 2.53 Å. The Sb(16)-O(8) bond length is 1.95 Å. In the seventeenth Sb site, Sb(17) is bonded in a distorted T-shaped geometry to one S(10), one S(3), and one S(6) atom. The Sb(17)-S(10) bond length is 2.41 Å. The Sb(17)-S(3) bond length is 2.49 Å. The Sb(17)-S(6) bond length is 2.49 Å. In the eighteenth Sb site, Sb(18) is bonded in a distorted T-shaped geometry to one S(4), one S(5), and one S(9) atom. The Sb(18)-S(4) bond length is 2.50 Å. The Sb(18)-S(5) bond length is 2.48 Å. The Sb(18)-S(9) bond length is 2.42 Å. In the nineteenth Sb site, Sb(19) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(12), and one S(8) atom. The Sb(19)-S(1) bond length is 2.50 Å. The Sb(19)-S(12) bond length is 2.41 Å. The Sb(19)-S(8) bond length is 2.49 Å. In the twentieth Sb site, Sb(20) is bonded in a distorted T-shaped geometry to one S(11), one S(2), and one S(7) atom. The Sb(20)-S(11) bond length is 2.41 Å. The Sb(20)-S(2) bond length is 2.50 Å. The Sb(20)-S(7) bond length is 2.48 Å. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Sb(14) and one Sb(19) atom. In the second S site, S(2) is bonded in a water-like geometry to one Sb(13) and one Sb(20) atom. In the third S site, S(3) is bonded in a water-like geometry to one Sb(16) and one Sb(17) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one Sb(15) and one Sb(18) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Sb(13) and one Sb(18) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one Sb(14) and one Sb(17) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one Sb(15) and one Sb(20) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one Sb(16) and one Sb(19) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Sb(15) and one Sb(18) atom. In the tenth S site, S(10) is bonded in an L-shaped geometry to one Sb(16) and one Sb(17) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Sb(13) and one Sb(20) atom. In the twelfth S site, S(12) is bonded in an L-shaped geometry to one Sb(14) and one Sb(19) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sb(2), one Sb(6), and one Sb(8) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(5), and one Sb(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sb(4), one Sb(6), and one Sb(8) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sb(3), one Sb(5), and one Sb(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sb(13) and one Sb(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Sb(1) and one Sb(14) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Sb(15) and one Sb(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sb(16) and one Sb(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Sb(6) and one Sb(9) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Sb(10) and one Sb(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Sb(11) and one Sb(8) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Sb(12) and one Sb(7) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one Sb(9) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Sb(10) and one Sb(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Sb(11) and one Sb(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Sb(12) and one Sb(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Sb(1), one Sb(10), and one Sb(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Sb(2), one Sb(6), and one Sb(9) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Sb(12), one Sb(3), and one Sb(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Sb(11), one Sb(4), and one Sb(8) atom.

[CIF] data_Sb5S3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.833 _cell_length_b 13.601 _cell_length_c 16.771 _cell_angle_alpha 67.429 _cell_angle_beta 79.817 _cell_angle_gamma 77.424 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb5S3O5 _chemical_formula_sum 'Sb20 S12 O20' _cell_volume 1192.758 _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 Sb Sb0 1 0.031 0.820 0.086 1.0 Sb Sb1 1 0.940 0.679 0.414 1.0 Sb Sb2 1 0.966 0.180 0.914 1.0 Sb Sb3 1 0.061 0.321 0.586 1.0 Sb Sb4 1 0.522 0.024 0.085 1.0 Sb Sb5 1 0.633 0.477 0.414 1.0 Sb Sb6 1 0.479 0.976 0.915 1.0 Sb Sb7 1 0.372 0.524 0.585 1.0 Sb Sb8 1 0.206 0.563 0.259 1.0 Sb Sb9 1 0.026 0.937 0.242 1.0 Sb Sb10 1 0.797 0.437 0.742 1.0 Sb Sb11 1 0.975 0.064 0.758 1.0 Sb Sb12 1 0.470 0.874 0.456 1.0 Sb Sb13 1 0.793 0.628 0.044 1.0 Sb Sb14 1 0.530 0.128 0.544 1.0 Sb Sb15 1 0.202 0.373 0.955 1.0 Sb Sb16 1 0.690 0.331 0.133 1.0 Sb Sb17 1 0.154 0.171 0.367 1.0 Sb Sb18 1 0.307 0.669 0.867 1.0 Sb Sb19 1 0.844 0.831 0.634 1.0 S S20 1 0.233 0.561 0.025 1.0 S S21 1 0.823 0.939 0.476 1.0 S S22 1 0.763 0.439 0.975 1.0 S S23 1 0.179 0.061 0.525 1.0 S S24 1 0.413 0.032 0.315 1.0 S S25 1 0.757 0.469 0.185 1.0 S S26 1 0.591 0.970 0.686 1.0 S S27 1 0.240 0.531 0.814 1.0 S S28 1 0.428 0.282 0.366 1.0 S S29 1 0.072 0.218 0.137 1.0 S S30 1 0.566 0.722 0.636 1.0 S S31 1 0.925 0.782 0.863 1.0 O O32 1 0.641 0.568 0.483 1.0 O O33 1 0.694 0.933 0.016 1.0 O O34 1 0.361 0.433 0.516 1.0 O O35 1 0.309 0.068 0.983 1.0 O O36 1 0.648 0.791 0.385 1.0 O O37 1 0.822 0.710 0.115 1.0 O O38 1 0.352 0.209 0.615 1.0 O O39 1 0.175 0.291 0.884 1.0 O O40 1 0.396 0.577 0.339 1.0 O O41 1 0.312 0.923 0.161 1.0 O O42 1 0.611 0.424 0.660 1.0 O O43 1 0.689 0.077 0.839 1.0 O O44 1 0.243 0.704 0.171 1.0 O O45 1 0.120 0.795 0.327 1.0 O O46 1 0.758 0.295 0.827 1.0 O O47 1 0.882 0.206 0.673 1.0 O O48 1 0.847 0.898 0.167 1.0 O O49 1 0.912 0.603 0.333 1.0 O O50 1 0.152 0.102 0.834 1.0 O O51 1 0.090 0.397 0.667 1.0 [/CIF]

Nb10Ge7

P-3m1

trigonal

Nb10Ge7 crystallizes in the trigonal P-3m1 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Ge(1), one Ge(5), and four equivalent Ge(3) atoms. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to one Ge(4), two equivalent Ge(1), and two equivalent Ge(2) atoms. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to two equivalent Nb(5) and two equivalent Ge(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 4-coordinate geometry to two equivalent Nb(5), two equivalent Ge(1), and two equivalent Ge(3) atoms. In the fifth Nb site, Nb(5) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), two equivalent Nb(4), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. There are five inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 7-coordinate geometry to two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(5), and one Ge(4) atom. In the second Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Nb(4), two equivalent Nb(5), and four equivalent Nb(1) atoms. In the third Ge site, Ge(4) is bonded in a 6-coordinate geometry to three equivalent Nb(2) and three equivalent Ge(2) atoms. In the fourth Ge site, Ge(5) is bonded in an octahedral geometry to six equivalent Nb(1) atoms. In the fifth Ge site, Ge(1) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Nb(4), and two equivalent Nb(5) atoms.

Nb10Ge7 crystallizes in the trigonal P-3m1 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Ge(1), one Ge(5), and four equivalent Ge(3) atoms. Both Nb(1)-Nb(5) bond lengths are 3.01 Å. The Nb(1)-Ge(1) bond length is 2.86 Å. The Nb(1)-Ge(5) bond length is 2.62 Å. There are a spread of Nb(1)-Ge(3) bond distances ranging from 2.86-2.94 Å. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to one Ge(4), two equivalent Ge(1), and two equivalent Ge(2) atoms. The Nb(2)-Ge(4) bond length is 2.66 Å. Both Nb(2)-Ge(1) bond lengths are 2.88 Å. There is one shorter (2.67 Å) and one longer (3.00 Å) Nb(2)-Ge(2) bond length. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to two equivalent Nb(5) and two equivalent Ge(2) atoms. Both Nb(3)-Nb(5) bond lengths are 3.13 Å. There is one shorter (2.42 Å) and one longer (2.60 Å) Nb(3)-Ge(2) bond length. In the fourth Nb site, Nb(4) is bonded in a 4-coordinate geometry to two equivalent Nb(5), two equivalent Ge(1), and two equivalent Ge(3) atoms. Both Nb(4)-Nb(5) bond lengths are 2.79 Å. Both Nb(4)-Ge(1) bond lengths are 2.73 Å. Both Nb(4)-Ge(3) bond lengths are 2.75 Å. In the fifth Nb site, Nb(5) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), two equivalent Nb(4), two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms. Both Nb(5)-Ge(1) bond lengths are 3.12 Å. Both Nb(5)-Ge(2) bond lengths are 3.44 Å. Both Nb(5)-Ge(3) bond lengths are 2.73 Å. There are five inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 7-coordinate geometry to two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(5), and one Ge(4) atom. The Ge(2)-Ge(4) bond length is 2.32 Å. In the second Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Nb(4), two equivalent Nb(5), and four equivalent Nb(1) atoms. In the third Ge site, Ge(4) is bonded in a 6-coordinate geometry to three equivalent Nb(2) and three equivalent Ge(2) atoms. In the fourth Ge site, Ge(5) is bonded in an octahedral geometry to six equivalent Nb(1) atoms. In the fifth Ge site, Ge(1) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Nb(4), and two equivalent Nb(5) atoms.

[CIF] data_Nb10Ge7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.398 _cell_length_b 14.398 _cell_length_c 5.564 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb10Ge7 _chemical_formula_sum 'Nb30 Ge21' _cell_volume 998.910 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.909 0.091 0.236 1.0 Nb Nb1 1 0.909 0.818 0.236 1.0 Nb Nb2 1 0.182 0.091 0.236 1.0 Nb Nb3 1 0.818 0.909 0.764 1.0 Nb Nb4 1 0.091 0.182 0.764 1.0 Nb Nb5 1 0.091 0.909 0.764 1.0 Nb Nb6 1 0.601 0.399 0.456 1.0 Nb Nb7 1 0.601 0.202 0.456 1.0 Nb Nb8 1 0.798 0.399 0.456 1.0 Nb Nb9 1 0.202 0.601 0.544 1.0 Nb Nb10 1 0.399 0.798 0.544 1.0 Nb Nb11 1 0.399 0.601 0.544 1.0 Nb Nb12 1 0.508 0.492 0.261 1.0 Nb Nb13 1 0.508 0.015 0.261 1.0 Nb Nb14 1 0.985 0.492 0.261 1.0 Nb Nb15 1 0.015 0.508 0.739 1.0 Nb Nb16 1 0.492 0.985 0.739 1.0 Nb Nb17 1 0.492 0.508 0.739 1.0 Nb Nb18 1 0.319 0.000 0.500 1.0 Nb Nb19 1 0.000 0.319 0.500 1.0 Nb Nb20 1 0.681 0.681 0.500 1.0 Nb Nb21 1 0.681 0.000 0.500 1.0 Nb Nb22 1 0.000 0.681 0.500 1.0 Nb Nb23 1 0.319 0.319 0.500 1.0 Nb Nb24 1 0.308 0.000 0.000 1.0 Nb Nb25 1 0.000 0.308 0.000 1.0 Nb Nb26 1 0.692 0.692 0.000 1.0 Nb Nb27 1 0.692 0.000 0.000 1.0 Nb Nb28 1 0.000 0.692 0.000 1.0 Nb Nb29 1 0.308 0.308 0.000 1.0 Ge Ge30 1 0.796 0.204 0.324 1.0 Ge Ge31 1 0.796 0.592 0.324 1.0 Ge Ge32 1 0.408 0.204 0.324 1.0 Ge Ge33 1 0.592 0.796 0.676 1.0 Ge Ge34 1 0.204 0.408 0.676 1.0 Ge Ge35 1 0.204 0.796 0.676 1.0 Ge Ge36 1 0.420 0.580 0.074 1.0 Ge Ge37 1 0.420 0.840 0.074 1.0 Ge Ge38 1 0.160 0.580 0.074 1.0 Ge Ge39 1 0.840 0.420 0.926 1.0 Ge Ge40 1 0.580 0.160 0.926 1.0 Ge Ge41 1 0.580 0.420 0.926 1.0 Ge Ge42 1 0.129 0.871 0.263 1.0 Ge Ge43 1 0.129 0.257 0.263 1.0 Ge Ge44 1 0.743 0.871 0.263 1.0 Ge Ge45 1 0.257 0.129 0.737 1.0 Ge Ge46 1 0.871 0.743 0.737 1.0 Ge Ge47 1 0.871 0.129 0.737 1.0 Ge Ge48 1 0.333 0.667 0.920 1.0 Ge Ge49 1 0.667 0.333 0.080 1.0 Ge Ge50 1 0.000 0.000 0.000 1.0 [/CIF]

Er2(Pt3Ge)3

C2/c

monoclinic

Er2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. Er(1) is bonded in a 11-coordinate geometry to one Pt(3), two equivalent Pt(1), two equivalent Pt(4), three equivalent Pt(2), and three equivalent Pt(5) atoms. There are five inequivalent Pt sites. In the first Pt site, Pt(5) is bonded in a 6-coordinate geometry to three equivalent Er(1), one Ge(1), and two equivalent Ge(2) atoms. In the second Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Er(1), one Ge(1), and one Ge(2) atom. In the third Pt site, Pt(2) is bonded in a 6-coordinate geometry to three equivalent Er(1), one Ge(1), and two equivalent Ge(2) atoms. In the fourth Pt site, Pt(3) is bonded in a 2-coordinate geometry to two equivalent Er(1) and two equivalent Ge(2) atoms. In the fifth Pt site, Pt(4) is bonded in a 5-coordinate geometry to two equivalent Er(1), one Ge(1), and two equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to two equivalent Pt(1), two equivalent Pt(2), two equivalent Pt(4), and two equivalent Pt(5) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Pt(1), one Pt(3), two equivalent Pt(2), two equivalent Pt(4), and two equivalent Pt(5) atoms.

Er2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. Er(1) is bonded in a 11-coordinate geometry to one Pt(3), two equivalent Pt(1), two equivalent Pt(4), three equivalent Pt(2), and three equivalent Pt(5) atoms. The Er(1)-Pt(3) bond length is 3.17 Å. There is one shorter (3.11 Å) and one longer (3.21 Å) Er(1)-Pt(1) bond length. There is one shorter (3.01 Å) and one longer (3.02 Å) Er(1)-Pt(4) bond length. There are a spread of Er(1)-Pt(2) bond distances ranging from 2.96-3.07 Å. There is one shorter (2.96 Å) and two longer (3.01 Å) Er(1)-Pt(5) bond lengths. There are five inequivalent Pt sites. In the first Pt site, Pt(5) is bonded in a 6-coordinate geometry to three equivalent Er(1), one Ge(1), and two equivalent Ge(2) atoms. The Pt(5)-Ge(1) bond length is 2.71 Å. There is one shorter (2.55 Å) and one longer (2.70 Å) Pt(5)-Ge(2) bond length. In the second Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Er(1), one Ge(1), and one Ge(2) atom. The Pt(1)-Ge(1) bond length is 2.48 Å. The Pt(1)-Ge(2) bond length is 2.47 Å. In the third Pt site, Pt(2) is bonded in a 6-coordinate geometry to three equivalent Er(1), one Ge(1), and two equivalent Ge(2) atoms. The Pt(2)-Ge(1) bond length is 2.69 Å. There is one shorter (2.52 Å) and one longer (2.73 Å) Pt(2)-Ge(2) bond length. In the fourth Pt site, Pt(3) is bonded in a 2-coordinate geometry to two equivalent Er(1) and two equivalent Ge(2) atoms. Both Pt(3)-Ge(2) bond lengths are 2.48 Å. In the fifth Pt site, Pt(4) is bonded in a 5-coordinate geometry to two equivalent Er(1), one Ge(1), and two equivalent Ge(2) atoms. The Pt(4)-Ge(1) bond length is 2.63 Å. There is one shorter (2.85 Å) and one longer (2.91 Å) Pt(4)-Ge(2) bond length. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to two equivalent Pt(1), two equivalent Pt(2), two equivalent Pt(4), and two equivalent Pt(5) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Pt(1), one Pt(3), two equivalent Pt(2), two equivalent Pt(4), and two equivalent Pt(5) atoms.

[CIF] data_Er2(GePt3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.811 _cell_length_b 7.811 _cell_length_c 10.088 _cell_angle_alpha 67.108 _cell_angle_beta 67.108 _cell_angle_gamma 60.214 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2(GePt3)3 _chemical_formula_sum 'Er4 Ge6 Pt18' _cell_volume 477.084 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.416 0.244 0.251 1.0 Er Er1 1 0.584 0.756 0.749 1.0 Er Er2 1 0.756 0.584 0.249 1.0 Er Er3 1 0.244 0.416 0.751 1.0 Ge Ge4 1 0.500 0.000 0.000 1.0 Ge Ge5 1 0.000 0.500 0.500 1.0 Ge Ge6 1 0.639 0.182 0.498 1.0 Ge Ge7 1 0.361 0.818 0.502 1.0 Ge Ge8 1 0.818 0.361 0.002 1.0 Ge Ge9 1 0.182 0.639 0.998 1.0 Pt Pt10 1 0.297 0.916 0.257 1.0 Pt Pt11 1 0.703 0.084 0.743 1.0 Pt Pt12 1 0.084 0.703 0.243 1.0 Pt Pt13 1 0.916 0.297 0.757 1.0 Pt Pt14 1 0.478 0.639 0.078 1.0 Pt Pt15 1 0.522 0.361 0.922 1.0 Pt Pt16 1 0.361 0.522 0.422 1.0 Pt Pt17 1 0.639 0.478 0.578 1.0 Pt Pt18 1 0.865 0.135 0.250 1.0 Pt Pt19 1 0.135 0.865 0.750 1.0 Pt Pt20 1 0.800 0.979 0.072 1.0 Pt Pt21 1 0.200 0.021 0.928 1.0 Pt Pt22 1 0.021 0.200 0.428 1.0 Pt Pt23 1 0.979 0.800 0.572 1.0 Pt Pt24 1 0.693 0.860 0.421 1.0 Pt Pt25 1 0.307 0.140 0.579 1.0 Pt Pt26 1 0.140 0.307 0.079 1.0 Pt Pt27 1 0.860 0.693 0.921 1.0 [/CIF]

MgV2S4(N3Br2)2

P1

triclinic

MgV2S4(N3Br2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one N(5), one S(3), one Br(1), and one Br(4) atom to form distorted MgSBr2N tetrahedra that share a cornercorner with one V(2)Br3N3 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(6), one Br(1), one Br(2), and one Br(3) atom. In the second V site, V(2) is bonded to one N(2), one N(3), one N(6), one Br(2), one Br(3), and one Br(4) atom to form distorted VBr3N3 octahedra that share a cornercorner with one Mg(1)SBr2N tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one S(3) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(4) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one S(1) and one S(3) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Mg(1), one S(2), and one S(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(1) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one N(4) and one N(6) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(2) and one N(5) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one N(1), and one N(4) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one N(3) and one N(5) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fourth Br site, Br(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom.

MgV2S4(N3Br2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one N(5), one S(3), one Br(1), and one Br(4) atom to form distorted MgSBr2N tetrahedra that share a cornercorner with one V(2)Br3N3 octahedra. The corner-sharing octahedral tilt angles are 63°. The Mg(1)-N(5) bond length is 2.12 Å. The Mg(1)-S(3) bond length is 2.67 Å. The Mg(1)-Br(1) bond length is 2.48 Å. The Mg(1)-Br(4) bond length is 2.51 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(6), one Br(1), one Br(2), and one Br(3) atom. The V(1)-N(1) bond length is 1.75 Å. The V(1)-N(3) bond length is 2.27 Å. The V(1)-N(6) bond length is 1.89 Å. The V(1)-Br(1) bond length is 2.72 Å. The V(1)-Br(2) bond length is 2.64 Å. The V(1)-Br(3) bond length is 2.58 Å. In the second V site, V(2) is bonded to one N(2), one N(3), one N(6), one Br(2), one Br(3), and one Br(4) atom to form distorted VBr3N3 octahedra that share a cornercorner with one Mg(1)SBr2N tetrahedra. The V(2)-N(2) bond length is 1.77 Å. The V(2)-N(3) bond length is 1.87 Å. The V(2)-N(6) bond length is 2.25 Å. The V(2)-Br(2) bond length is 2.58 Å. The V(2)-Br(3) bond length is 2.66 Å. The V(2)-Br(4) bond length is 2.67 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one S(3) atom. The N(1)-S(3) bond length is 1.59 Å. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. The N(2)-S(2) bond length is 1.56 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(4) atom. The N(3)-S(4) bond length is 1.57 Å. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one S(1) and one S(3) atom. The N(4)-S(1) bond length is 1.59 Å. The N(4)-S(3) bond length is 1.64 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Mg(1), one S(2), and one S(4) atom. The N(5)-S(2) bond length is 1.67 Å. The N(5)-S(4) bond length is 1.64 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one S(1) atom. The N(6)-S(1) bond length is 1.57 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one N(4) and one N(6) atom. In the second S site, S(2) is bonded in a water-like geometry to one N(2) and one N(5) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one N(1), and one N(4) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one N(3) and one N(5) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fourth Br site, Br(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom.

[CIF] data_MgV2S4(Br2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.084 _cell_length_b 7.710 _cell_length_c 8.620 _cell_angle_alpha 91.337 _cell_angle_beta 79.698 _cell_angle_gamma 68.363 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2S4(Br2N3)2 _chemical_formula_sum 'Mg1 V2 S4 Br4 N6' _cell_volume 367.987 _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 0.330 0.492 0.473 1.0 V V1 1 0.257 0.001 0.882 1.0 V V2 1 0.760 0.014 0.117 1.0 S S3 1 0.766 0.284 0.812 1.0 S S4 1 0.801 0.768 0.402 1.0 S S5 1 0.203 0.214 0.582 1.0 S S6 1 0.254 0.727 0.182 1.0 Br Br7 1 0.286 0.684 0.720 1.0 Br Br8 1 0.687 0.785 0.929 1.0 Br Br9 1 0.325 0.232 0.072 1.0 Br Br10 1 0.731 0.310 0.297 1.0 N N11 1 0.341 0.094 0.708 1.0 N N12 1 0.680 0.910 0.288 1.0 N N13 1 0.094 0.884 0.091 1.0 N N14 1 0.914 0.324 0.656 1.0 N N15 1 0.100 0.675 0.338 1.0 N N16 1 0.919 0.134 0.912 1.0 [/CIF]

KPF6

Pa-3

cubic

KPF6 crystallizes in the cubic Pa-3 space group. K(1) is bonded to twelve equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra and edges with six equivalent P(1)F6 octahedra. P(1) is bonded to six equivalent F(1) atoms to form PF6 octahedra that share edges with six equivalent K(1)F12 cuboctahedra. F(1) is bonded in a single-bond geometry to two equivalent K(1) and one P(1) atom.

KPF6 crystallizes in the cubic Pa-3 space group. K(1) is bonded to twelve equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra and edges with six equivalent P(1)F6 octahedra. There are six shorter (2.83 Å) and six longer (3.06 Å) K(1)-F(1) bond lengths. P(1) is bonded to six equivalent F(1) atoms to form PF6 octahedra that share edges with six equivalent K(1)F12 cuboctahedra. All P(1)-F(1) bond lengths are 1.62 Å. F(1) is bonded in a single-bond geometry to two equivalent K(1) and one P(1) atom.

[CIF] data_KPF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.536 _cell_length_b 7.536 _cell_length_c 7.536 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPF6 _chemical_formula_sum 'K4 P4 F24' _cell_volume 427.915 _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 0.500 0.500 1.0 K K1 1 0.000 0.500 0.000 1.0 K K2 1 0.000 0.000 0.500 1.0 K K3 1 0.500 0.000 0.000 1.0 P P4 1 0.000 0.000 0.000 1.0 P P5 1 0.500 0.000 0.500 1.0 P P6 1 0.500 0.500 0.000 1.0 P P7 1 0.000 0.500 0.500 1.0 F F8 1 0.631 0.155 0.571 1.0 F F9 1 0.131 0.345 0.429 1.0 F F10 1 0.369 0.655 0.929 1.0 F F11 1 0.345 0.429 0.131 1.0 F F12 1 0.929 0.369 0.655 1.0 F F13 1 0.429 0.131 0.345 1.0 F F14 1 0.155 0.571 0.631 1.0 F F15 1 0.571 0.631 0.155 1.0 F F16 1 0.131 0.155 0.929 1.0 F F17 1 0.929 0.131 0.155 1.0 F F18 1 0.155 0.929 0.131 1.0 F F19 1 0.345 0.071 0.631 1.0 F F20 1 0.429 0.369 0.845 1.0 F F21 1 0.845 0.429 0.369 1.0 F F22 1 0.571 0.869 0.655 1.0 F F23 1 0.071 0.631 0.345 1.0 F F24 1 0.655 0.571 0.869 1.0 F F25 1 0.631 0.345 0.071 1.0 F F26 1 0.869 0.655 0.571 1.0 F F27 1 0.369 0.845 0.429 1.0 F F28 1 0.869 0.845 0.071 1.0 F F29 1 0.071 0.869 0.845 1.0 F F30 1 0.845 0.071 0.869 1.0 F F31 1 0.655 0.929 0.369 1.0 [/CIF]

MgPaTc2

Fm-3m

cubic

MgPaTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) atoms. Pa(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) atoms. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Pa(1) atoms.

MgPaTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) atoms. All Mg(1)-Tc(1) bond lengths are 2.83 Å. Pa(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) atoms. All Pa(1)-Tc(1) bond lengths are 2.83 Å. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Pa(1) atoms.

[CIF] data_MgPaTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.615 _cell_length_b 4.615 _cell_length_c 4.615 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPaTc2 _chemical_formula_sum 'Mg1 Pa1 Tc2' _cell_volume 69.484 _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 Mg Mg0 1 0.250 0.250 0.250 1.0 Pa Pa1 1 0.750 0.750 0.750 1.0 Tc Tc2 1 0.500 0.500 0.500 1.0 Tc Tc3 1 0.000 0.000 0.000 1.0 [/CIF]

LiVBi

F-43m

cubic

LiVBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent V(1) and four equivalent Bi(1) atoms. V(1) is bonded to four equivalent Li(1) and six equivalent Bi(1) atoms to form distorted VLi4Bi6 tetrahedra that share corners with four equivalent Bi(1)Li4V6 tetrahedra, corners with six equivalent V(1)Li4Bi6 tetrahedra, edges with six equivalent Bi(1)Li4V6 tetrahedra, and faces with twelve equivalent V(1)Li4Bi6 tetrahedra. Bi(1) is bonded to four equivalent Li(1) and six equivalent V(1) atoms to form distorted BiLi4V6 tetrahedra that share corners with four equivalent V(1)Li4Bi6 tetrahedra, corners with six equivalent Bi(1)Li4V6 tetrahedra, edges with six equivalent V(1)Li4Bi6 tetrahedra, and faces with twelve equivalent Bi(1)Li4V6 tetrahedra.

LiVBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent V(1) and four equivalent Bi(1) atoms. All Li(1)-V(1) bond lengths are 2.72 Å. All Li(1)-Bi(1) bond lengths are 2.72 Å. V(1) is bonded to four equivalent Li(1) and six equivalent Bi(1) atoms to form distorted VLi4Bi6 tetrahedra that share corners with four equivalent Bi(1)Li4V6 tetrahedra, corners with six equivalent V(1)Li4Bi6 tetrahedra, edges with six equivalent Bi(1)Li4V6 tetrahedra, and faces with twelve equivalent V(1)Li4Bi6 tetrahedra. All V(1)-Bi(1) bond lengths are 3.14 Å. Bi(1) is bonded to four equivalent Li(1) and six equivalent V(1) atoms to form distorted BiLi4V6 tetrahedra that share corners with four equivalent V(1)Li4Bi6 tetrahedra, corners with six equivalent Bi(1)Li4V6 tetrahedra, edges with six equivalent V(1)Li4Bi6 tetrahedra, and faces with twelve equivalent Bi(1)Li4V6 tetrahedra.

[CIF] data_LiVBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.436 _cell_length_b 4.436 _cell_length_c 4.436 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVBi _chemical_formula_sum 'Li1 V1 Bi1' _cell_volume 61.709 _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 V V1 1 0.500 0.500 0.500 1.0 Bi Bi2 1 0.000 0.000 0.000 1.0 [/CIF]

Ag3Al

Cmmm

orthorhombic

Ag3Al crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 2-coordinate geometry to two equivalent Ag(2) and two equivalent Al(1) atoms. In the second Ag site, Ag(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ag(1) and four equivalent Ag(2) atoms. Al(1) is bonded to four equivalent Ag(1) atoms to form distorted edge-sharing AlAg4 cuboctahedra.

Ag3Al crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 2-coordinate geometry to two equivalent Ag(2) and two equivalent Al(1) atoms. Both Ag(1)-Ag(2) bond lengths are 2.90 Å. Both Ag(1)-Al(1) bond lengths are 2.70 Å. In the second Ag site, Ag(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ag(1) and four equivalent Ag(2) atoms. All Ag(2)-Ag(2) bond lengths are 2.86 Å. Al(1) is bonded to four equivalent Ag(1) atoms to form distorted edge-sharing AlAg4 cuboctahedra.

[CIF] data_AlAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.865 _cell_length_b 2.865 _cell_length_c 8.982 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 108.348 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAg3 _chemical_formula_sum 'Al1 Ag3' _cell_volume 69.966 _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 0.000 0.000 0.000 1.0 Ag Ag1 1 0.500 0.500 0.764 1.0 Ag Ag2 1 0.000 0.000 0.500 1.0 Ag Ag3 1 0.500 0.500 0.236 1.0 [/CIF]

CePtPd2

P4/mmm

tetragonal

CePtPd2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Ce(1) is bonded to four equivalent Pt(1) and eight equivalent Pd(1) atoms to form CePd8Pt4 cuboctahedra that share corners with twelve equivalent Ce(1)Pd8Pt4 cuboctahedra, edges with eight equivalent Pt(1)Ce4Pd8 cuboctahedra, edges with sixteen equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, faces with four equivalent Pt(1)Ce4Pd8 cuboctahedra, faces with six equivalent Ce(1)Pd8Pt4 cuboctahedra, and faces with eight equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra. Pt(1) is bonded to four equivalent Ce(1) and eight equivalent Pd(1) atoms to form PtCe4Pd8 cuboctahedra that share corners with twelve equivalent Pt(1)Ce4Pd8 cuboctahedra, edges with eight equivalent Ce(1)Pd8Pt4 cuboctahedra, edges with sixteen equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, faces with four equivalent Ce(1)Pd8Pt4 cuboctahedra, faces with six equivalent Pt(1)Ce4Pd8 cuboctahedra, and faces with eight equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra. Pd(1) is bonded to four equivalent Ce(1), four equivalent Pt(1), and four equivalent Pd(1) atoms to form distorted PdCe4Pd4Pt4 cuboctahedra that share corners with twelve equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, edges with eight equivalent Ce(1)Pd8Pt4 cuboctahedra, edges with eight equivalent Pt(1)Ce4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, faces with four equivalent Ce(1)Pd8Pt4 cuboctahedra, faces with four equivalent Pt(1)Ce4Pd8 cuboctahedra, and faces with ten equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra.

CePtPd2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Ce(1) is bonded to four equivalent Pt(1) and eight equivalent Pd(1) atoms to form CePd8Pt4 cuboctahedra that share corners with twelve equivalent Ce(1)Pd8Pt4 cuboctahedra, edges with eight equivalent Pt(1)Ce4Pd8 cuboctahedra, edges with sixteen equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, faces with four equivalent Pt(1)Ce4Pd8 cuboctahedra, faces with six equivalent Ce(1)Pd8Pt4 cuboctahedra, and faces with eight equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra. All Ce(1)-Pt(1) bond lengths are 2.93 Å. All Ce(1)-Pd(1) bond lengths are 2.93 Å. Pt(1) is bonded to four equivalent Ce(1) and eight equivalent Pd(1) atoms to form PtCe4Pd8 cuboctahedra that share corners with twelve equivalent Pt(1)Ce4Pd8 cuboctahedra, edges with eight equivalent Ce(1)Pd8Pt4 cuboctahedra, edges with sixteen equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, faces with four equivalent Ce(1)Pd8Pt4 cuboctahedra, faces with six equivalent Pt(1)Ce4Pd8 cuboctahedra, and faces with eight equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra. All Pt(1)-Pd(1) bond lengths are 2.93 Å. Pd(1) is bonded to four equivalent Ce(1), four equivalent Pt(1), and four equivalent Pd(1) atoms to form distorted PdCe4Pd4Pt4 cuboctahedra that share corners with twelve equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, edges with eight equivalent Ce(1)Pd8Pt4 cuboctahedra, edges with eight equivalent Pt(1)Ce4Pd8 cuboctahedra, edges with eight equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra, faces with four equivalent Ce(1)Pd8Pt4 cuboctahedra, faces with four equivalent Pt(1)Ce4Pd8 cuboctahedra, and faces with ten equivalent Pd(1)Ce4Pd4Pt4 cuboctahedra. All Pd(1)-Pd(1) bond lengths are 2.93 Å.

[CIF] data_CePd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.140 _cell_length_b 4.140 _cell_length_c 4.152 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CePd2Pt _chemical_formula_sum 'Ce1 Pd2 Pt1' _cell_volume 71.179 _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 0.000 0.000 0.000 1.0 Pd Pd1 1 0.500 0.000 0.500 1.0 Pd Pd2 1 0.000 0.500 0.500 1.0 Pt Pt3 1 0.500 0.500 0.000 1.0 [/CIF]

Dy2Ru3Ge5

Ibam

orthorhombic

Dy2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. Dy(1) is bonded in a 16-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), two equivalent Ge(1), four equivalent Ge(2), and four equivalent Ge(3) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 6-coordinate geometry to four equivalent Dy(1), two equivalent Ge(2), and four equivalent Ge(3) atoms. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to four equivalent Dy(1), one Ge(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Dy(1) and four equivalent Ru(2) atoms. In the second Ge site, Ge(2) is bonded in a 11-coordinate geometry to four equivalent Dy(1), one Ru(1), two equivalent Ru(2), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to four equivalent Dy(1), one Ru(2), two equivalent Ru(1), and two equivalent Ge(2) atoms.

Dy2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. Dy(1) is bonded in a 16-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), two equivalent Ge(1), four equivalent Ge(2), and four equivalent Ge(3) atoms. Both Dy(1)-Ru(1) bond lengths are 3.47 Å. There are a spread of Dy(1)-Ru(2) bond distances ranging from 3.20-3.22 Å. Both Dy(1)-Ge(1) bond lengths are 3.21 Å. There are two shorter (3.16 Å) and two longer (3.31 Å) Dy(1)-Ge(2) bond lengths. There are a spread of Dy(1)-Ge(3) bond distances ranging from 2.99-3.45 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 6-coordinate geometry to four equivalent Dy(1), two equivalent Ge(2), and four equivalent Ge(3) atoms. Both Ru(1)-Ge(2) bond lengths are 2.62 Å. All Ru(1)-Ge(3) bond lengths are 2.51 Å. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to four equivalent Dy(1), one Ge(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. The Ru(2)-Ge(3) bond length is 2.41 Å. Both Ru(2)-Ge(1) bond lengths are 2.51 Å. Both Ru(2)-Ge(2) bond lengths are 2.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Dy(1) and four equivalent Ru(2) atoms. In the second Ge site, Ge(2) is bonded in a 11-coordinate geometry to four equivalent Dy(1), one Ru(1), two equivalent Ru(2), two equivalent Ge(2), and two equivalent Ge(3) atoms. Both Ge(2)-Ge(2) bond lengths are 2.90 Å. Both Ge(2)-Ge(3) bond lengths are 2.69 Å. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to four equivalent Dy(1), one Ru(2), two equivalent Ru(1), and two equivalent Ge(2) atoms.

[CIF] data_Dy2Ge5Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.470 _cell_length_b 8.470 _cell_length_c 8.470 _cell_angle_alpha 139.908 _cell_angle_beta 108.595 _cell_angle_gamma 85.188 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Ge5Ru3 _chemical_formula_sum 'Dy4 Ge10 Ru6' _cell_volume 357.865 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.869 0.637 0.232 1.0 Dy Dy1 1 0.131 0.363 0.768 1.0 Dy Dy2 1 0.406 0.137 0.268 1.0 Dy Dy3 1 0.594 0.863 0.732 1.0 Ge Ge4 1 0.500 0.750 0.250 1.0 Ge Ge5 1 0.500 0.250 0.750 1.0 Ge Ge6 1 0.210 0.960 0.750 1.0 Ge Ge7 1 0.790 0.540 0.750 1.0 Ge Ge8 1 0.790 0.040 0.250 1.0 Ge Ge9 1 0.210 0.460 0.250 1.0 Ge Ge10 1 0.083 0.910 0.173 1.0 Ge Ge11 1 0.917 0.090 0.827 1.0 Ge Ge12 1 0.737 0.410 0.327 1.0 Ge Ge13 1 0.263 0.590 0.673 1.0 Ru Ru14 1 0.000 0.750 0.750 1.0 Ru Ru15 1 0.000 0.250 0.250 1.0 Ru Ru16 1 0.259 0.854 0.406 1.0 Ru Ru17 1 0.741 0.146 0.594 1.0 Ru Ru18 1 0.448 0.354 0.094 1.0 Ru Ru19 1 0.552 0.646 0.906 1.0 [/CIF]

CrSiO5

P1

triclinic

CrSiO5 crystallizes in the triclinic P1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted CrO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(3), one O(6), and one O(8) atom to form distorted CrO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Cr(1)O5 trigonal bipyramids and corners with two equivalent Cr(2)O5 trigonal bipyramids. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Cr(1)O5 trigonal bipyramids and corners with two equivalent Cr(2)O5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(2) and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one Si(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cr(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one Si(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(2) and one Si(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cr(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Cr(2) atom.

CrSiO5 crystallizes in the triclinic P1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted CrO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. The Cr(1)-O(2) bond length is 1.83 Å. The Cr(1)-O(4) bond length is 1.82 Å. The Cr(1)-O(5) bond length is 1.81 Å. The Cr(1)-O(7) bond length is 1.82 Å. The Cr(1)-O(9) bond length is 1.58 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(3), one O(6), and one O(8) atom to form distorted CrO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. The Cr(2)-O(1) bond length is 1.82 Å. The Cr(2)-O(10) bond length is 1.58 Å. The Cr(2)-O(3) bond length is 1.82 Å. The Cr(2)-O(6) bond length is 1.82 Å. The Cr(2)-O(8) bond length is 1.82 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Cr(1)O5 trigonal bipyramids and corners with two equivalent Cr(2)O5 trigonal bipyramids. The Si(1)-O(1) bond length is 1.65 Å. The Si(1)-O(2) bond length is 1.64 Å. The Si(1)-O(7) bond length is 1.63 Å. The Si(1)-O(8) bond length is 1.64 Å. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Cr(1)O5 trigonal bipyramids and corners with two equivalent Cr(2)O5 trigonal bipyramids. The Si(2)-O(3) bond length is 1.64 Å. The Si(2)-O(4) bond length is 1.65 Å. The Si(2)-O(5) bond length is 1.64 Å. The Si(2)-O(6) bond length is 1.62 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(2) and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one Si(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cr(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one Si(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(2) and one Si(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cr(1) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Cr(2) atom.

[CIF] data_CrSiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.163 _cell_length_b 8.359 _cell_length_c 7.648 _cell_angle_alpha 90.155 _cell_angle_beta 42.185 _cell_angle_gamma 69.675 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSiO5 _chemical_formula_sum 'Cr2 Si2 O10' _cell_volume 189.290 _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 Cr Cr0 1 0.500 0.528 0.022 1.0 Cr Cr1 1 0.501 0.028 0.969 1.0 Si Si2 1 0.491 0.238 0.319 1.0 Si Si3 1 0.487 0.738 0.684 1.0 O O4 1 0.340 0.118 0.271 1.0 O O5 1 0.654 0.355 0.118 1.0 O O6 1 0.648 0.856 0.721 1.0 O O7 1 0.336 0.618 0.883 1.0 O O8 1 0.919 0.591 0.346 1.0 O O9 1 0.075 0.877 0.762 1.0 O O10 1 0.074 0.380 0.654 1.0 O O11 1 0.917 0.093 0.229 1.0 O O12 1 0.520 0.692 0.105 1.0 O O13 1 0.526 0.191 0.863 1.0 [/CIF]

NiH2(O2Cl)2

P2_1/c

monoclinic

NiH2(O2Cl)2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiH2(O2Cl)2 clusters. Ni(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one Cl(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(1), and one H(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one Cl(2) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Ni(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Ni(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Ni(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one O(1) atom.

NiH2(O2Cl)2 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiH2(O2Cl)2 clusters. Ni(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one Cl(1) atom. The Ni(1)-O(1) bond length is 2.01 Å. The Ni(1)-O(2) bond length is 1.77 Å. The Ni(1)-O(3) bond length is 1.75 Å. The Ni(1)-O(4) bond length is 2.05 Å. The Ni(1)-Cl(1) bond length is 2.48 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(1), and one H(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one Cl(2) atom. The O(1)-Cl(2) bond length is 1.59 Å. In the third O site, O(2) is bonded in a single-bond geometry to one Ni(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Ni(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Ni(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one O(1) atom.

[CIF] data_NiH2(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.864 _cell_length_b 5.623 _cell_length_c 12.678 _cell_angle_alpha 70.801 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH2(ClO2)2 _chemical_formula_sum 'Ni4 H8 Cl8 O16' _cell_volume 663.994 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.638 0.764 0.739 1.0 Ni Ni1 1 0.862 0.764 0.239 1.0 Ni Ni2 1 0.362 0.236 0.261 1.0 Ni Ni3 1 0.138 0.236 0.761 1.0 H H4 1 0.436 0.807 0.869 1.0 H H5 1 0.064 0.807 0.369 1.0 H H6 1 0.564 0.193 0.131 1.0 H H7 1 0.936 0.193 0.631 1.0 H H8 1 0.437 0.524 0.867 1.0 H H9 1 0.063 0.524 0.367 1.0 H H10 1 0.563 0.476 0.133 1.0 H H11 1 0.937 0.476 0.633 1.0 Cl Cl12 1 0.849 0.839 0.625 1.0 Cl Cl13 1 0.651 0.839 0.125 1.0 Cl Cl14 1 0.151 0.161 0.375 1.0 Cl Cl15 1 0.349 0.161 0.875 1.0 Cl Cl16 1 0.811 0.680 0.956 1.0 Cl Cl17 1 0.689 0.680 0.456 1.0 Cl Cl18 1 0.189 0.320 0.044 1.0 Cl Cl19 1 0.311 0.320 0.544 1.0 O O20 1 0.763 0.875 0.840 1.0 O O21 1 0.737 0.875 0.340 1.0 O O22 1 0.237 0.125 0.160 1.0 O O23 1 0.263 0.125 0.660 1.0 O O24 1 0.649 0.475 0.712 1.0 O O25 1 0.851 0.475 0.212 1.0 O O26 1 0.351 0.525 0.288 1.0 O O27 1 0.149 0.525 0.788 1.0 O O28 1 0.566 0.019 0.634 1.0 O O29 1 0.934 0.019 0.134 1.0 O O30 1 0.434 0.981 0.366 1.0 O O31 1 0.066 0.981 0.866 1.0 O O32 1 0.495 0.670 0.863 1.0 O O33 1 0.005 0.670 0.363 1.0 O O34 1 0.505 0.330 0.137 1.0 O O35 1 0.995 0.330 0.637 1.0 [/CIF]

Nb3Si

Amm2

orthorhombic

Nb3Si crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to three equivalent Nb(2) and three equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded to six equivalent Nb(1) and six equivalent Nb(2) atoms to form a mixture of corner, edge, and face-sharing NbNb12 cuboctahedra. Si(1) is bonded in a 6-coordinate geometry to six equivalent Nb(1) atoms.

Nb3Si crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to three equivalent Nb(2) and three equivalent Si(1) atoms. There is one shorter (2.83 Å) and two longer (2.84 Å) Nb(1)-Nb(2) bond lengths. All Nb(1)-Si(1) bond lengths are 2.65 Å. In the second Nb site, Nb(2) is bonded to six equivalent Nb(1) and six equivalent Nb(2) atoms to form a mixture of corner, edge, and face-sharing NbNb12 cuboctahedra. There are four shorter (3.17 Å) and two longer (3.21 Å) Nb(2)-Nb(2) bond lengths. Si(1) is bonded in a 6-coordinate geometry to six equivalent Nb(1) atoms.

[CIF] data_Nb3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.167 _cell_length_b 3.167 _cell_length_c 8.137 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.023 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Si _chemical_formula_sum 'Nb3 Si1' _cell_volume 71.369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.999 0.001 0.484 1.0 Nb Nb1 1 0.999 0.001 0.016 1.0 Nb Nb2 1 0.666 0.334 0.750 1.0 Si Si3 1 0.336 0.664 0.250 1.0 [/CIF]

Np3Sn

Pm-3m

cubic

Np3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Np(1) is bonded to eight equivalent Np(1) and four equivalent Sn(1) atoms to form distorted NpNp8Sn4 cuboctahedra that share corners with twelve equivalent Np(1)Np8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Np12 cuboctahedra, edges with sixteen equivalent Np(1)Np8Sn4 cuboctahedra, faces with four equivalent Sn(1)Np12 cuboctahedra, and faces with fourteen equivalent Np(1)Np8Sn4 cuboctahedra. Sn(1) is bonded to twelve equivalent Np(1) atoms to form SnNp12 cuboctahedra that share corners with twelve equivalent Sn(1)Np12 cuboctahedra, edges with twenty-four equivalent Np(1)Np8Sn4 cuboctahedra, faces with six equivalent Sn(1)Np12 cuboctahedra, and faces with twelve equivalent Np(1)Np8Sn4 cuboctahedra.

Np3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Np(1) is bonded to eight equivalent Np(1) and four equivalent Sn(1) atoms to form distorted NpNp8Sn4 cuboctahedra that share corners with twelve equivalent Np(1)Np8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Np12 cuboctahedra, edges with sixteen equivalent Np(1)Np8Sn4 cuboctahedra, faces with four equivalent Sn(1)Np12 cuboctahedra, and faces with fourteen equivalent Np(1)Np8Sn4 cuboctahedra. All Np(1)-Np(1) bond lengths are 3.25 Å. All Np(1)-Sn(1) bond lengths are 3.25 Å. Sn(1) is bonded to twelve equivalent Np(1) atoms to form SnNp12 cuboctahedra that share corners with twelve equivalent Sn(1)Np12 cuboctahedra, edges with twenty-four equivalent Np(1)Np8Sn4 cuboctahedra, faces with six equivalent Sn(1)Np12 cuboctahedra, and faces with twelve equivalent Np(1)Np8Sn4 cuboctahedra.

[CIF] data_Np3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.593 _cell_length_b 4.593 _cell_length_c 4.593 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np3Sn _chemical_formula_sum 'Np3 Sn1' _cell_volume 96.871 _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 Np Np0 1 0.000 0.500 0.500 1.0 Np Np1 1 0.500 0.000 0.500 1.0 Np Np2 1 0.500 0.500 0.000 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

Cr4OF11

P-1

triclinic

Cr4OF11 crystallizes in the triclinic P-1 space group. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(4), and one F(7) atom to form CrOF5 octahedra that share corners with three equivalent Cr(5)F6 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. In the second Cr site, Cr(2) is bonded to one F(11), one F(3), one F(5), one F(6), one F(8), and one F(9) atom to form CrF6 octahedra that share corners with three equivalent Cr(4)F6 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the third Cr site, Cr(3) is bonded to one O(1), one F(11), one F(2), one F(5), one F(7), and one F(8) atom to form CrOF5 octahedra that share corners with three equivalent Cr(2)F6 octahedra and corners with three equivalent Cr(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. In the fourth Cr site, Cr(4) is bonded to two equivalent F(3), two equivalent F(6), and two equivalent F(9) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the fifth Cr site, Cr(5) is bonded to two equivalent F(1), two equivalent F(10), and two equivalent F(4) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(4) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom.

Cr4OF11 crystallizes in the triclinic P-1 space group. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one F(1), one F(10), one F(2), one F(4), and one F(7) atom to form CrOF5 octahedra that share corners with three equivalent Cr(5)F6 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. The Cr(1)-O(1) bond length is 1.84 Å. The Cr(1)-F(1) bond length is 1.98 Å. The Cr(1)-F(10) bond length is 1.94 Å. The Cr(1)-F(2) bond length is 1.96 Å. The Cr(1)-F(4) bond length is 1.94 Å. The Cr(1)-F(7) bond length is 1.95 Å. In the second Cr site, Cr(2) is bonded to one F(11), one F(3), one F(5), one F(6), one F(8), and one F(9) atom to form CrF6 octahedra that share corners with three equivalent Cr(4)F6 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. The Cr(2)-F(11) bond length is 1.96 Å. The Cr(2)-F(3) bond length is 1.95 Å. The Cr(2)-F(5) bond length is 1.94 Å. The Cr(2)-F(6) bond length is 1.95 Å. The Cr(2)-F(8) bond length is 1.95 Å. The Cr(2)-F(9) bond length is 1.94 Å. In the third Cr site, Cr(3) is bonded to one O(1), one F(11), one F(2), one F(5), one F(7), and one F(8) atom to form CrOF5 octahedra that share corners with three equivalent Cr(2)F6 octahedra and corners with three equivalent Cr(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. The Cr(3)-O(1) bond length is 1.83 Å. The Cr(3)-F(11) bond length is 1.95 Å. The Cr(3)-F(2) bond length is 1.94 Å. The Cr(3)-F(5) bond length is 1.98 Å. The Cr(3)-F(7) bond length is 1.95 Å. The Cr(3)-F(8) bond length is 1.95 Å. In the fourth Cr site, Cr(4) is bonded to two equivalent F(3), two equivalent F(6), and two equivalent F(9) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. Both Cr(4)-F(3) bond lengths are 1.95 Å. Both Cr(4)-F(6) bond lengths are 1.95 Å. Both Cr(4)-F(9) bond lengths are 1.94 Å. In the fifth Cr site, Cr(5) is bonded to two equivalent F(1), two equivalent F(10), and two equivalent F(4) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. Both Cr(5)-F(1) bond lengths are 1.95 Å. Both Cr(5)-F(10) bond lengths are 1.95 Å. Both Cr(5)-F(4) bond lengths are 1.95 Å. O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(4) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom.

[CIF] data_Cr4OF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.064 _cell_length_b 5.333 _cell_length_c 16.907 _cell_angle_alpha 91.035 _cell_angle_beta 97.956 _cell_angle_gamma 62.068 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4OF11 _chemical_formula_sum 'Cr8 O2 F22' _cell_volume 398.930 _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 Cr Cr0 1 0.745 0.616 0.129 1.0 Cr Cr1 1 0.749 0.122 0.626 1.0 Cr Cr2 1 0.492 0.739 0.753 1.0 Cr Cr3 1 0.508 0.261 0.247 1.0 Cr Cr4 1 0.251 0.878 0.374 1.0 Cr Cr5 1 0.255 0.384 0.871 1.0 Cr Cr6 1 0.000 0.500 0.500 1.0 Cr Cr7 1 0.000 0.000 0.000 1.0 O O8 1 0.687 0.468 0.218 1.0 O O9 1 0.313 0.532 0.782 1.0 F F10 1 0.816 0.781 0.035 1.0 F F11 1 0.744 0.937 0.187 1.0 F F12 1 0.755 0.811 0.563 1.0 F F13 1 0.752 0.313 0.062 1.0 F F14 1 0.682 0.962 0.719 1.0 F F15 1 0.686 0.659 0.407 1.0 F F16 1 0.816 0.592 0.843 1.0 F F17 1 0.814 0.091 0.341 1.0 F F18 1 0.813 0.280 0.532 1.0 F F19 1 0.315 0.843 0.093 1.0 F F20 1 0.743 0.438 0.688 1.0 F F21 1 0.257 0.562 0.312 1.0 F F22 1 0.685 0.157 0.907 1.0 F F23 1 0.186 0.909 0.659 1.0 F F24 1 0.184 0.408 0.157 1.0 F F25 1 0.187 0.720 0.468 1.0 F F26 1 0.314 0.341 0.593 1.0 F F27 1 0.318 0.038 0.281 1.0 F F28 1 0.248 0.687 0.938 1.0 F F29 1 0.245 0.189 0.437 1.0 F F30 1 0.256 0.063 0.813 1.0 F F31 1 0.184 0.219 0.965 1.0 [/CIF]

Ca(NiO2)2

Imma

orthorhombic

Ca(NiO2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ni(1), and two equivalent Ni(2) atoms.

Ca(NiO2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. Both Ca(1)-O(2) bond lengths are 2.27 Å. All Ca(1)-O(1) bond lengths are 2.25 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. Both Ni(1)-O(1) bond lengths are 1.87 Å. Both Ni(1)-O(2) bond lengths are 1.91 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. Both Ni(2)-O(1) bond lengths are 1.93 Å. All Ni(2)-O(2) bond lengths are 2.16 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ni(1), and two equivalent Ni(2) atoms.

[CIF] data_Ca(NiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.108 _cell_length_b 6.108 _cell_length_c 6.108 _cell_angle_alpha 118.901 _cell_angle_beta 118.735 _cell_angle_gamma 92.060 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(NiO2)2 _chemical_formula_sum 'Ca2 Ni4 O8' _cell_volume 163.923 _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 0.000 0.000 1.0 Ca Ca1 1 0.500 0.500 0.500 1.0 Ni Ni2 1 0.889 0.139 0.750 1.0 Ni Ni3 1 0.111 0.861 0.250 1.0 Ni Ni4 1 0.500 0.500 0.000 1.0 Ni Ni5 1 0.000 0.500 0.500 1.0 O O6 1 0.738 0.728 0.010 1.0 O O7 1 0.233 0.724 0.991 1.0 O O8 1 0.218 0.728 0.490 1.0 O O9 1 0.233 0.242 0.509 1.0 O O10 1 0.767 0.758 0.491 1.0 O O11 1 0.767 0.276 0.009 1.0 O O12 1 0.782 0.272 0.510 1.0 O O13 1 0.262 0.272 0.990 1.0 [/CIF]

LiMn3Al2(HO2)6

P1

triclinic

LiMn3Al2(HO2)6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(17), one O(18), one O(2), one O(23), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(13), one O(16), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(19), one O(20), one O(24), one O(5), and one O(7) atom to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(14), one O(20), one O(24), and one O(5) atom to form edge-sharing MnO6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(15), one O(4), one O(7), and one O(9) atom to form edge-sharing MnO6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(15), one O(19), one O(20), one O(21), and one O(4) atom to form edge-sharing MnO6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(21), one O(4), one O(5), one O(7), and one O(9) atom to form edge-sharing MnO6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(14), one O(15), one O(19), one O(21), one O(24), and one O(9) atom to form edge-sharing MnO6 octahedra. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(18), one O(2), one O(22), one O(23), and one O(6) atom to form AlO6 octahedra that share an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. In the second Al site, Al(2) is bonded to one O(10), one O(12), one O(16), one O(2), one O(3), and one O(8) atom to form AlO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. In the third Al site, Al(3) is bonded to one O(12), one O(13), one O(17), one O(18), one O(22), and one O(8) atom to form AlO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(13), one O(16), one O(17), one O(22), one O(23), and one O(8) atom to form AlO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(19) and one O(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(13) and one O(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(18) atom. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(21) and one O(22) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(23) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(2), and one H(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Al(2), and one H(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Al(1), and one H(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Al(2), one Al(3), one Al(4), and one H(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Al(1), one Al(2), and one H(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Al(2), one Al(3), and one H(6) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(2), one Al(3), one Al(4), and one H(7) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(4), one Mn(6), and one H(7) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Al(2), one Al(4), and one H(9) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(1), one Al(3), one Al(4), and one H(8) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(3), and one H(10) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Mn(6), and one H(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Mn(4), one Mn(5), one Mn(6), and one H(11) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Al(1), one Al(3), one Al(4), and one H(11) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(4), and one H(12) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(6) atom.

LiMn3Al2(HO2)6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(17), one O(18), one O(2), one O(23), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The Li(1)-O(17) bond length is 2.16 Å. The Li(1)-O(18) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.11 Å. The Li(1)-O(23) bond length is 2.11 Å. The Li(1)-O(3) bond length is 2.04 Å. The Li(1)-O(6) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(13), one O(16), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. The Li(2)-O(10) bond length is 2.11 Å. The Li(2)-O(12) bond length is 2.12 Å. The Li(2)-O(13) bond length is 2.16 Å. The Li(2)-O(16) bond length is 2.11 Å. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(6) bond length is 2.05 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(19), one O(20), one O(24), one O(5), and one O(7) atom to form edge-sharing MnO6 octahedra. The Mn(1)-O(1) bond length is 1.95 Å. The Mn(1)-O(19) bond length is 2.10 Å. The Mn(1)-O(20) bond length is 2.10 Å. The Mn(1)-O(24) bond length is 1.93 Å. The Mn(1)-O(5) bond length is 2.08 Å. The Mn(1)-O(7) bond length is 2.09 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(14), one O(20), one O(24), and one O(5) atom to form edge-sharing MnO6 octahedra. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(11) bond length is 2.00 Å. The Mn(2)-O(14) bond length is 1.92 Å. The Mn(2)-O(20) bond length is 1.95 Å. The Mn(2)-O(24) bond length is 1.95 Å. The Mn(2)-O(5) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(15), one O(4), one O(7), and one O(9) atom to form edge-sharing MnO6 octahedra. The Mn(3)-O(1) bond length is 1.97 Å. The Mn(3)-O(11) bond length is 1.99 Å. The Mn(3)-O(15) bond length is 1.96 Å. The Mn(3)-O(4) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 1.93 Å. The Mn(3)-O(9) bond length is 1.95 Å. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(15), one O(19), one O(20), one O(21), and one O(4) atom to form edge-sharing MnO6 octahedra. The Mn(4)-O(14) bond length is 1.94 Å. The Mn(4)-O(15) bond length is 1.97 Å. The Mn(4)-O(19) bond length is 1.93 Å. The Mn(4)-O(20) bond length is 1.93 Å. The Mn(4)-O(21) bond length is 1.95 Å. The Mn(4)-O(4) bond length is 1.97 Å. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(21), one O(4), one O(5), one O(7), and one O(9) atom to form edge-sharing MnO6 octahedra. The Mn(5)-O(11) bond length is 1.97 Å. The Mn(5)-O(21) bond length is 1.93 Å. The Mn(5)-O(4) bond length is 1.96 Å. The Mn(5)-O(5) bond length is 1.95 Å. The Mn(5)-O(7) bond length is 1.94 Å. The Mn(5)-O(9) bond length is 1.97 Å. In the sixth Mn site, Mn(6) is bonded to one O(14), one O(15), one O(19), one O(21), one O(24), and one O(9) atom to form edge-sharing MnO6 octahedra. The Mn(6)-O(14) bond length is 2.16 Å. The Mn(6)-O(15) bond length is 1.97 Å. The Mn(6)-O(19) bond length is 1.95 Å. The Mn(6)-O(21) bond length is 2.16 Å. The Mn(6)-O(24) bond length is 1.99 Å. The Mn(6)-O(9) bond length is 1.98 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(18), one O(2), one O(22), one O(23), and one O(6) atom to form AlO6 octahedra that share an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The Al(1)-O(10) bond length is 1.90 Å. The Al(1)-O(18) bond length is 1.93 Å. The Al(1)-O(2) bond length is 1.92 Å. The Al(1)-O(22) bond length is 2.07 Å. The Al(1)-O(23) bond length is 1.96 Å. The Al(1)-O(6) bond length is 1.82 Å. In the second Al site, Al(2) is bonded to one O(10), one O(12), one O(16), one O(2), one O(3), and one O(8) atom to form AlO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(3)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The Al(2)-O(10) bond length is 1.92 Å. The Al(2)-O(12) bond length is 1.93 Å. The Al(2)-O(16) bond length is 1.95 Å. The Al(2)-O(2) bond length is 1.90 Å. The Al(2)-O(3) bond length is 1.82 Å. The Al(2)-O(8) bond length is 2.07 Å. In the third Al site, Al(3) is bonded to one O(12), one O(13), one O(17), one O(18), one O(22), and one O(8) atom to form AlO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. The Al(3)-O(12) bond length is 1.90 Å. The Al(3)-O(13) bond length is 1.92 Å. The Al(3)-O(17) bond length is 1.92 Å. The Al(3)-O(18) bond length is 1.90 Å. The Al(3)-O(22) bond length is 1.98 Å. The Al(3)-O(8) bond length is 1.98 Å. In the fourth Al site, Al(4) is bonded to one O(13), one O(16), one O(17), one O(22), one O(23), and one O(8) atom to form AlO6 octahedra that share an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(4)-O(13) bond length is 1.90 Å. The Al(4)-O(16) bond length is 1.90 Å. The Al(4)-O(17) bond length is 1.91 Å. The Al(4)-O(22) bond length is 1.98 Å. The Al(4)-O(23) bond length is 1.89 Å. The Al(4)-O(8) bond length is 1.98 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.98 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(19) and one O(8) atom. The H(4)-O(19) bond length is 1.71 Å. The H(4)-O(8) bond length is 1.00 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(10) atom. The H(5)-O(10) bond length is 0.99 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(12) atom. The H(6)-O(12) bond length is 0.99 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(13) and one O(14) atom. The H(7)-O(13) bond length is 0.99 Å. The H(7)-O(14) bond length is 1.76 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(17) atom. The H(8)-O(17) bond length is 0.99 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(16) atom. The H(9)-O(16) bond length is 0.99 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(18) atom. The H(10)-O(18) bond length is 0.99 Å. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(21) and one O(22) atom. The H(11)-O(21) bond length is 1.67 Å. The H(11)-O(22) bond length is 1.01 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(23) atom. The H(12)-O(23) bond length is 0.99 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(2), and one H(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Al(2), and one H(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Al(1), and one H(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Al(2), one Al(3), one Al(4), and one H(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Al(1), one Al(2), and one H(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Al(2), one Al(3), and one H(6) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(2), one Al(3), one Al(4), and one H(7) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(4), one Mn(6), and one H(7) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Al(2), one Al(4), and one H(9) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(1), one Al(3), one Al(4), and one H(8) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(3), and one H(10) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Mn(6), and one H(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Mn(4), one Mn(5), one Mn(6), and one H(11) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Al(1), one Al(3), one Al(4), and one H(11) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(4), and one H(12) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(6) atom.

[CIF] data_LiMn3Al2(HO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.954 _cell_length_b 7.905 _cell_length_c 10.502 _cell_angle_alpha 105.291 _cell_angle_beta 105.776 _cell_angle_gamma 101.923 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn3Al2(HO2)6 _chemical_formula_sum 'Li2 Mn6 Al4 H12 O24' _cell_volume 437.731 _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 0.758 0.011 0.499 1.0 Li Li1 1 0.075 0.322 0.501 1.0 Mn Mn2 1 0.995 0.998 0.996 1.0 Mn Mn3 1 0.496 0.999 0.998 1.0 Mn Mn4 1 0.334 0.336 0.003 1.0 Mn Mn5 1 0.168 0.667 0.001 1.0 Mn Mn6 1 0.838 0.336 0.005 1.0 Mn Mn7 1 0.666 0.664 0.997 1.0 Al Al8 1 0.247 0.005 0.497 1.0 Al Al9 1 0.586 0.328 0.502 1.0 Al Al10 1 0.917 0.667 0.500 1.0 Al Al11 1 0.416 0.667 0.500 1.0 H H12 1 0.389 0.025 0.290 1.0 H H13 1 0.911 0.325 0.710 1.0 H H14 1 0.921 0.009 0.290 1.0 H H15 1 0.771 0.650 0.713 1.0 H H16 1 0.447 0.305 0.710 1.0 H H17 1 0.721 0.363 0.295 1.0 H H18 1 0.261 0.660 0.705 1.0 H H19 1 0.568 0.675 0.296 1.0 H H20 1 0.256 0.361 0.301 1.0 H H21 1 0.114 0.971 0.705 1.0 H H22 1 0.067 0.678 0.287 1.0 H H23 1 0.576 0.975 0.700 1.0 O O24 1 0.217 0.069 0.900 1.0 O O25 1 0.448 0.075 0.394 1.0 O O26 1 0.853 0.286 0.607 1.0 O O27 1 0.051 0.399 0.901 1.0 O O28 1 0.702 0.075 0.895 1.0 O O29 1 0.980 0.047 0.392 1.0 O O30 1 0.123 0.281 0.106 1.0 O O31 1 0.703 0.610 0.608 1.0 O O32 1 0.552 0.394 0.900 1.0 O O33 1 0.385 0.259 0.606 1.0 O O34 1 0.617 0.269 0.105 1.0 O O35 1 0.784 0.410 0.399 1.0 O O36 1 0.203 0.617 0.600 1.0 O O37 1 0.358 0.741 0.890 1.0 O O38 1 0.450 0.602 0.101 1.0 O O39 1 0.323 0.410 0.405 1.0 O O40 1 0.631 0.716 0.400 1.0 O O41 1 0.049 0.924 0.601 1.0 O O42 1 0.883 0.713 0.893 1.0 O O43 1 0.294 0.927 0.104 1.0 O O44 1 0.974 0.596 0.111 1.0 O O45 1 0.130 0.724 0.393 1.0 O O46 1 0.510 0.923 0.596 1.0 O O47 1 0.778 0.936 0.094 1.0 [/CIF]

RbMg6Cu

Amm2

orthorhombic

RbMg6Cu crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Rb(1), two equivalent Mg(4), and one Cu(1) atom. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to four equivalent Rb(1), four equivalent Mg(3), and two equivalent Cu(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to one Rb(1), two equivalent Mg(2), and two equivalent Cu(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to two equivalent Rb(1) and four equivalent Mg(1) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms.

RbMg6Cu crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms. Both Rb(1)-Mg(3) bond lengths are 3.52 Å. Both Rb(1)-Mg(4) bond lengths are 3.44 Å. All Rb(1)-Mg(1) bond lengths are 3.82 Å. All Rb(1)-Mg(2) bond lengths are 4.18 Å. Both Rb(1)-Cu(1) bond lengths are 3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Rb(1), two equivalent Mg(4), and one Cu(1) atom. Both Mg(1)-Mg(4) bond lengths are 3.06 Å. The Mg(1)-Cu(1) bond length is 2.74 Å. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to four equivalent Rb(1), four equivalent Mg(3), and two equivalent Cu(1) atoms. All Mg(2)-Mg(3) bond lengths are 3.24 Å. Both Mg(2)-Cu(1) bond lengths are 3.41 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to one Rb(1), two equivalent Mg(2), and two equivalent Cu(1) atoms. Both Mg(3)-Cu(1) bond lengths are 2.78 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to two equivalent Rb(1) and four equivalent Mg(1) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms.

[CIF] data_RbMg6Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.335 _cell_length_b 8.335 _cell_length_c 4.594 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 135.712 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMg6Cu _chemical_formula_sum 'Rb1 Mg6 Cu1' _cell_volume 222.848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.283 0.717 0.500 1.0 Mg Mg1 1 0.209 0.302 0.000 1.0 Mg Mg2 1 0.698 0.791 0.000 1.0 Mg Mg3 1 0.684 0.316 0.000 1.0 Mg Mg4 1 0.323 0.167 0.500 1.0 Mg Mg5 1 0.833 0.677 0.500 1.0 Mg Mg6 1 0.873 0.127 0.500 1.0 Cu Cu7 1 0.098 0.902 0.000 1.0 [/CIF]

Pr3(RhGe)2

Pbcm

orthorhombic

Pr3(RhGe)2 crystallizes in the orthorhombic Pbcm 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 Rh(1), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to four equivalent Rh(1), two equivalent Ge(1), and three equivalent Ge(2) atoms. Rh(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), four equivalent Pr(2), one Ge(1), and two equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to three equivalent Pr(1), four equivalent Pr(2), and two equivalent Rh(1) atoms. In the second Ge site, Ge(2) is bonded to two equivalent Pr(1), six equivalent Pr(2), and four equivalent Rh(1) atoms to form a mixture of distorted edge, face, and corner-sharing GePr8Rh4 cuboctahedra.

Pr3(RhGe)2 crystallizes in the orthorhombic Pbcm 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 Rh(1), two equivalent Ge(2), and three equivalent Ge(1) atoms. There are two shorter (3.14 Å) and two longer (3.18 Å) Pr(1)-Rh(1) bond lengths. Both Pr(1)-Ge(2) bond lengths are 3.39 Å. There are a spread of Pr(1)-Ge(1) bond distances ranging from 3.06-3.14 Å. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to four equivalent Rh(1), two equivalent Ge(1), and three equivalent Ge(2) atoms. There are a spread of Pr(2)-Rh(1) bond distances ranging from 2.96-3.23 Å. There is one shorter (3.10 Å) and one longer (3.15 Å) Pr(2)-Ge(1) bond length. There are a spread of Pr(2)-Ge(2) bond distances ranging from 3.35-3.43 Å. Rh(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), four equivalent Pr(2), one Ge(1), and two equivalent Ge(2) atoms. The Rh(1)-Ge(1) bond length is 2.59 Å. There is one shorter (2.61 Å) and one longer (2.64 Å) Rh(1)-Ge(2) bond length. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to three equivalent Pr(1), four equivalent Pr(2), and two equivalent Rh(1) atoms. In the second Ge site, Ge(2) is bonded to two equivalent Pr(1), six equivalent Pr(2), and four equivalent Rh(1) atoms to form a mixture of distorted edge, face, and corner-sharing GePr8Rh4 cuboctahedra.

[CIF] data_Pr3(GeRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.726 _cell_length_b 8.117 _cell_length_c 13.542 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3(GeRh)2 _chemical_formula_sum 'Pr12 Ge8 Rh8' _cell_volume 629.433 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.640 0.250 0.250 1.0 Pr Pr1 1 0.360 0.750 0.750 1.0 Pr Pr2 1 0.360 0.750 0.250 1.0 Pr Pr3 1 0.640 0.250 0.750 1.0 Pr Pr4 1 0.144 0.391 0.099 1.0 Pr Pr5 1 0.856 0.609 0.901 1.0 Pr Pr6 1 0.856 0.609 0.599 1.0 Pr Pr7 1 0.856 0.891 0.401 1.0 Pr Pr8 1 0.144 0.391 0.401 1.0 Pr Pr9 1 0.144 0.109 0.599 1.0 Pr Pr10 1 0.144 0.109 0.901 1.0 Pr Pr11 1 0.856 0.891 0.099 1.0 Ge Ge12 1 0.148 0.104 0.250 1.0 Ge Ge13 1 0.852 0.896 0.750 1.0 Ge Ge14 1 0.852 0.604 0.250 1.0 Ge Ge15 1 0.148 0.396 0.750 1.0 Ge Ge16 1 0.647 0.250 0.000 1.0 Ge Ge17 1 0.353 0.750 0.000 1.0 Ge Ge18 1 0.353 0.750 0.500 1.0 Ge Ge19 1 0.647 0.250 0.500 1.0 Rh Rh20 1 0.380 0.038 0.091 1.0 Rh Rh21 1 0.620 0.962 0.909 1.0 Rh Rh22 1 0.620 0.962 0.591 1.0 Rh Rh23 1 0.620 0.538 0.409 1.0 Rh Rh24 1 0.380 0.038 0.409 1.0 Rh Rh25 1 0.380 0.462 0.591 1.0 Rh Rh26 1 0.380 0.462 0.909 1.0 Rh Rh27 1 0.620 0.538 0.091 1.0 [/CIF]

(TiF6)2(N2)3

Fm-3m

cubic

(TiF6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia atoms and four TiF6 clusters. In each TiF6 cluster, Ti(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. F(1) is bonded in a single-bond geometry to one Ti(1) atom.

(TiF6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia atoms and four TiF6 clusters. In each TiF6 cluster, Ti(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. All Ti(1)-F(1) bond lengths are 1.91 Å. F(1) is bonded in a single-bond geometry to one Ti(1) atom.

[CIF] data_Ti(NF2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.633 _cell_length_b 5.633 _cell_length_c 5.633 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(NF2)3 _chemical_formula_sum 'Ti1 N3 F6' _cell_volume 126.385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.000 0.000 0.000 1.0 N N1 1 0.500 0.500 0.500 1.0 N N2 1 0.250 0.250 0.250 1.0 N N3 1 0.750 0.750 0.750 1.0 F F4 1 0.761 0.239 0.239 1.0 F F5 1 0.761 0.239 0.761 1.0 F F6 1 0.761 0.761 0.239 1.0 F F7 1 0.239 0.761 0.761 1.0 F F8 1 0.239 0.761 0.239 1.0 F F9 1 0.239 0.239 0.761 1.0 [/CIF]

Li7Mn5O12

P-1

triclinic

Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(5), one Mn(3), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(5), two equivalent Li(4), one Mn(2), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li4Mn2 octahedra, corners with three equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with three equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Li(1)-O(3) bond lengths are 2.17 Å. Both Li(1)-O(5) bond lengths are 2.12 Å. Both Li(1)-O(6) bond lengths are 2.27 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Li(2)-O(1) bond lengths are 2.15 Å. Both Li(2)-O(5) bond lengths are 2.09 Å. Both Li(2)-O(6) bond lengths are 2.19 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. Both Li(3)-O(1) bond lengths are 2.08 Å. Both Li(3)-O(3) bond lengths are 2.19 Å. Both Li(3)-O(6) bond lengths are 2.05 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Li(4)-O(1) bond length is 2.06 Å. The Li(4)-O(2) bond length is 2.16 Å. The Li(4)-O(3) bond length is 2.15 Å. The Li(4)-O(6) bond length is 2.05 Å. There is one shorter (2.14 Å) and one longer (2.19 Å) Li(4)-O(4) bond length. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Li(5)-O(1) bond length is 2.34 Å. The Li(5)-O(3) bond length is 2.14 Å. The Li(5)-O(4) bond length is 2.35 Å. The Li(5)-O(5) bond length is 2.15 Å. There is one shorter (2.13 Å) and one longer (2.16 Å) Li(5)-O(2) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-O(3) bond lengths are 1.96 Å. Both Mn(1)-O(5) bond lengths are 1.95 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Mn(2)-O(3) bond length is 1.93 Å. The Mn(2)-O(4) bond length is 2.14 Å. The Mn(2)-O(5) bond length is 2.01 Å. The Mn(2)-O(6) bond length is 2.02 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Mn(2)-O(2) bond length. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Mn(3)-O(1) bond length is 1.95 Å. The Mn(3)-O(2) bond length is 2.25 Å. The Mn(3)-O(5) bond length is 2.24 Å. The Mn(3)-O(6) bond length is 1.92 Å. Both Mn(3)-O(4) bond lengths are 1.98 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(5), one Mn(3), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(5)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(5), two equivalent Li(4), one Mn(2), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li4Mn2 octahedra, corners with three equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(4)Li3Mn3 octahedra, corners with three equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with three equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

[CIF] data_Li7Mn5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.852 _cell_length_b 5.967 _cell_length_c 7.775 _cell_angle_alpha 82.495 _cell_angle_beta 68.099 _cell_angle_gamma 61.221 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn5O12 _chemical_formula_sum 'Li7 Mn5 O12' _cell_volume 220.390 _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 0.833 0.667 0.667 1.0 Li Li1 1 0.333 0.167 0.667 1.0 Li Li2 1 0.833 0.167 0.667 1.0 Li Li3 1 0.665 0.831 0.337 1.0 Li Li4 1 0.002 0.502 0.997 1.0 Li Li5 1 0.161 0.327 0.340 1.0 Li Li6 1 0.505 0.006 0.993 1.0 Mn Mn7 1 0.333 0.667 0.667 1.0 Mn Mn8 1 0.998 0.010 0.993 1.0 Mn Mn9 1 0.668 0.323 0.340 1.0 Mn Mn10 1 0.502 0.501 0.995 1.0 Mn Mn11 1 0.164 0.832 0.338 1.0 O O12 1 0.255 0.959 0.509 1.0 O O13 1 0.411 0.374 0.825 1.0 O O14 1 0.066 0.171 0.161 1.0 O O15 1 0.600 0.162 0.173 1.0 O O16 1 0.724 0.500 0.498 1.0 O O17 1 0.943 0.833 0.835 1.0 O O18 1 0.563 0.651 0.177 1.0 O O19 1 0.104 0.683 0.157 1.0 O O20 1 0.400 0.843 0.822 1.0 O O21 1 0.267 0.490 0.511 1.0 O O22 1 0.895 0.330 0.851 1.0 O O23 1 0.772 0.003 0.482 1.0 [/CIF]

MgV2Pb(OF4)2

P1

triclinic

MgV2Pb(OF4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form distorted MgO2F4 octahedra that share a cornercorner with one V(2)OF5 octahedra and a faceface with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(3), one F(5), one F(7), and one F(8) atom. In the second V site, V(2) is bonded to one O(2), one F(2), one F(4), one F(6), one F(7), and one F(8) atom to form distorted VOF5 octahedra that share a cornercorner with one Mg(1)O2F4 octahedra and a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 53°. Pb(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Mg(1) and one V(2) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one V(1) and one Pb(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one Pb(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one V(1), and one Pb(1) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Mg(1), one V(2), and one Pb(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one Pb(1) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Pb(1) atom. In the eighth F site, F(8) is bonded in a water-like geometry to one V(1) and one V(2) atom.

MgV2Pb(OF4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form distorted MgO2F4 octahedra that share a cornercorner with one V(2)OF5 octahedra and a faceface with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles are 53°. The Mg(1)-O(1) bond length is 2.02 Å. The Mg(1)-O(2) bond length is 2.34 Å. The Mg(1)-F(2) bond length is 2.07 Å. The Mg(1)-F(3) bond length is 1.99 Å. The Mg(1)-F(4) bond length is 2.06 Å. The Mg(1)-F(6) bond length is 1.96 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(3), one F(5), one F(7), and one F(8) atom. The V(1)-O(1) bond length is 1.66 Å. The V(1)-F(1) bond length is 1.91 Å. The V(1)-F(3) bond length is 1.97 Å. The V(1)-F(5) bond length is 1.92 Å. The V(1)-F(7) bond length is 1.99 Å. The V(1)-F(8) bond length is 2.30 Å. In the second V site, V(2) is bonded to one O(2), one F(2), one F(4), one F(6), one F(7), and one F(8) atom to form distorted VOF5 octahedra that share a cornercorner with one Mg(1)O2F4 octahedra and a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 53°. The V(2)-O(2) bond length is 1.65 Å. The V(2)-F(2) bond length is 2.04 Å. The V(2)-F(4) bond length is 2.02 Å. The V(2)-F(6) bond length is 1.96 Å. The V(2)-F(7) bond length is 2.18 Å. The V(2)-F(8) bond length is 1.95 Å. Pb(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom. The Pb(1)-F(1) bond length is 2.55 Å. The Pb(1)-F(2) bond length is 2.47 Å. The Pb(1)-F(3) bond length is 2.67 Å. The Pb(1)-F(4) bond length is 2.62 Å. The Pb(1)-F(5) bond length is 2.37 Å. The Pb(1)-F(7) bond length is 2.65 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Mg(1) and one V(2) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one V(1) and one Pb(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one Pb(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one V(1), and one Pb(1) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Mg(1), one V(2), and one Pb(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one Pb(1) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Pb(1) atom. In the eighth F site, F(8) is bonded in a water-like geometry to one V(1) and one V(2) atom.

[CIF] data_MgV2Pb(OF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.162 _cell_length_b 5.819 _cell_length_c 7.232 _cell_angle_alpha 104.455 _cell_angle_beta 105.590 _cell_angle_gamma 90.637 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2Pb(OF4)2 _chemical_formula_sum 'Mg1 V2 Pb1 O2 F8' _cell_volume 201.894 _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 0.735 0.129 0.422 1.0 V V1 1 0.378 0.360 0.762 1.0 V V2 1 0.630 0.641 0.245 1.0 Pb Pb3 1 0.995 0.947 0.949 1.0 O O4 1 0.471 0.306 0.554 1.0 O O5 1 0.628 0.763 0.476 1.0 F F6 1 0.531 0.102 0.861 1.0 F F7 1 0.445 0.928 0.174 1.0 F F8 1 0.025 0.173 0.675 1.0 F F9 1 0.943 0.874 0.281 1.0 F F10 1 0.164 0.628 0.752 1.0 F F11 1 0.819 0.360 0.285 1.0 F F12 1 0.688 0.579 0.949 1.0 F F13 1 0.311 0.436 0.073 1.0 [/CIF]

La2O3

Ia-3

cubic

La2O3 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second La site, La(2) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. O(1) is bonded to one La(2) and three equivalent La(1) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

La2O3 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are a spread of La(1)-O(1) bond distances ranging from 2.41-2.50 Å. In the second La site, La(2) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All La(2)-O(1) bond lengths are 2.45 Å. O(1) is bonded to one La(2) and three equivalent La(1) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

[CIF] data_La2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.838 _cell_length_b 9.838 _cell_length_c 9.838 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2O3 _chemical_formula_sum 'La16 O24' _cell_volume 733.048 _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 La La0 1 0.250 0.722 0.472 1.0 La La1 1 0.028 0.750 0.778 1.0 La La2 1 0.778 0.028 0.750 1.0 La La3 1 0.472 0.250 0.722 1.0 La La4 1 0.722 0.472 0.250 1.0 La La5 1 0.750 0.778 0.028 1.0 La La6 1 0.750 0.278 0.528 1.0 La La7 1 0.972 0.250 0.222 1.0 La La8 1 0.222 0.972 0.250 1.0 La La9 1 0.528 0.750 0.278 1.0 La La10 1 0.278 0.528 0.750 1.0 La La11 1 0.250 0.222 0.972 1.0 La La12 1 0.000 0.500 0.000 1.0 La La13 1 0.500 0.000 0.000 1.0 La La14 1 0.000 0.000 0.500 1.0 La La15 1 0.500 0.500 0.500 1.0 O O16 1 0.026 0.489 0.758 1.0 O O17 1 0.230 0.268 0.742 1.0 O O18 1 0.270 0.011 0.037 1.0 O O19 1 0.232 0.463 0.474 1.0 O O20 1 0.463 0.474 0.232 1.0 O O21 1 0.758 0.026 0.489 1.0 O O22 1 0.268 0.742 0.230 1.0 O O23 1 0.037 0.270 0.011 1.0 O O24 1 0.489 0.758 0.026 1.0 O O25 1 0.742 0.230 0.268 1.0 O O26 1 0.011 0.037 0.270 1.0 O O27 1 0.474 0.232 0.463 1.0 O O28 1 0.974 0.511 0.242 1.0 O O29 1 0.770 0.732 0.258 1.0 O O30 1 0.730 0.989 0.963 1.0 O O31 1 0.768 0.537 0.526 1.0 O O32 1 0.526 0.768 0.537 1.0 O O33 1 0.989 0.963 0.730 1.0 O O34 1 0.258 0.770 0.732 1.0 O O35 1 0.511 0.242 0.974 1.0 O O36 1 0.963 0.730 0.989 1.0 O O37 1 0.732 0.258 0.770 1.0 O O38 1 0.242 0.974 0.511 1.0 O O39 1 0.537 0.526 0.768 1.0 [/CIF]

(K)2TlAsI6

Fm-3m

cubic

(K)2TlAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a TlAsI6 framework. In the TlAsI6 framework, Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent As(1)I6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent I(1) atoms to form AsI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one Tl(1) and one As(1) atom.

(K)2TlAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a TlAsI6 framework. In the TlAsI6 framework, Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent As(1)I6 octahedra. The corner-sharing octahedra are not tilted. All Tl(1)-I(1) bond lengths are 3.27 Å. As(1) is bonded to six equivalent I(1) atoms to form AsI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra. The corner-sharing octahedra are not tilted. All As(1)-I(1) bond lengths are 2.88 Å. I(1) is bonded in a linear geometry to one Tl(1) and one As(1) atom.

[CIF] data_K2TlAsI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.689 _cell_length_b 8.689 _cell_length_c 8.689 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TlAsI6 _chemical_formula_sum 'K2 Tl1 As1 I6' _cell_volume 463.854 _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 0.750 0.750 0.750 1.0 K K1 1 0.250 0.250 0.250 1.0 Tl Tl2 1 0.500 0.500 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 I I4 1 0.766 0.234 0.234 1.0 I I5 1 0.234 0.234 0.766 1.0 I I6 1 0.234 0.766 0.766 1.0 I I7 1 0.234 0.766 0.234 1.0 I I8 1 0.766 0.234 0.766 1.0 I I9 1 0.766 0.766 0.234 1.0 [/CIF]

ThHoOs2

Fm-3m

cubic

ThHoOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. Os(1) is bonded in a body-centered cubic geometry to four equivalent Th(1) and four equivalent Ho(1) atoms.

ThHoOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. All Th(1)-Os(1) bond lengths are 3.02 Å. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. All Ho(1)-Os(1) bond lengths are 3.02 Å. Os(1) is bonded in a body-centered cubic geometry to four equivalent Th(1) and four equivalent Ho(1) atoms.

[CIF] data_HoThOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.931 _cell_length_b 4.931 _cell_length_c 4.931 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoThOs2 _chemical_formula_sum 'Ho1 Th1 Os2' _cell_volume 84.797 _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 Ho Ho0 1 0.500 0.500 0.500 1.0 Th Th1 1 0.000 0.000 0.000 1.0 Os Os2 1 0.250 0.250 0.250 1.0 Os Os3 1 0.750 0.750 0.750 1.0 [/CIF]

Rb2NdCuF6

Fm-3m

cubic

Rb2NdCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Nd(1)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. Nd(1) is bonded to six equivalent F(1) atoms to form NdF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Nd(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Nd(1), and one Cu(1) atom.

Rb2NdCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Nd(1)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. All Rb(1)-F(1) bond lengths are 3.22 Å. Nd(1) is bonded to six equivalent F(1) atoms to form NdF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nd(1)-F(1) bond lengths are 2.28 Å. Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Nd(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-F(1) bond lengths are 2.28 Å. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Nd(1), and one Cu(1) atom.

[CIF] data_Rb2NdCuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.443 _cell_length_b 6.443 _cell_length_c 6.443 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NdCuF6 _chemical_formula_sum 'Rb2 Nd1 Cu1 F6' _cell_volume 189.148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.250 0.250 0.250 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Nd Nd2 1 0.500 0.500 0.500 1.0 Cu Cu3 1 0.000 0.000 0.000 1.0 F F4 1 0.250 0.750 0.250 1.0 F F5 1 0.750 0.750 0.250 1.0 F F6 1 0.750 0.250 0.750 1.0 F F7 1 0.750 0.250 0.250 1.0 F F8 1 0.250 0.750 0.750 1.0 F F9 1 0.250 0.250 0.750 1.0 [/CIF]

B6O

R-3m

trigonal

B6O crystallizes in the trigonal R-3m space group. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to three equivalent B(2) and one O(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. O(1) is bonded in a trigonal planar geometry to three equivalent B(1) atoms.

B6O crystallizes in the trigonal R-3m space group. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to three equivalent B(2) and one O(1) atom. There are two shorter (1.78 Å) and one longer (1.81 Å) B(1)-B(2) bond length. The B(1)-O(1) bond length is 1.49 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) B(2)-B(2) bond lengths. O(1) is bonded in a trigonal planar geometry to three equivalent B(1) atoms.

[CIF] data_B6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.136 _cell_length_b 5.136 _cell_length_c 5.136 _cell_angle_alpha 63.122 _cell_angle_beta 63.122 _cell_angle_gamma 63.122 _symmetry_Int_Tables_number 1 _chemical_formula_structural B6O _chemical_formula_sum 'B12 O2' _cell_volume 102.435 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.799 0.324 0.799 1.0 B B1 1 0.799 0.799 0.324 1.0 B B2 1 0.324 0.799 0.799 1.0 B B3 1 0.676 0.201 0.201 1.0 B B4 1 0.201 0.676 0.201 1.0 B B5 1 0.201 0.201 0.676 1.0 B B6 1 0.998 0.667 0.998 1.0 B B7 1 0.998 0.998 0.667 1.0 B B8 1 0.667 0.998 0.998 1.0 B B9 1 0.333 0.002 0.002 1.0 B B10 1 0.002 0.333 0.002 1.0 B B11 1 0.002 0.002 0.333 1.0 O O12 1 0.378 0.378 0.378 1.0 O O13 1 0.622 0.622 0.622 1.0 [/CIF]

ThHoRu2

Fm-3m

cubic

ThHoRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. Ho(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 Th(1) and four equivalent Ho(1) atoms.

ThHoRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Th(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. All Th(1)-Ru(1) bond lengths are 3.00 Å. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. All Ho(1)-Ru(1) bond lengths are 3.00 Å. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Th(1) and four equivalent Ho(1) atoms.

[CIF] data_HoThRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.893 _cell_length_b 4.893 _cell_length_c 4.893 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoThRu2 _chemical_formula_sum 'Ho1 Th1 Ru2' _cell_volume 82.848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.500 0.500 0.500 1.0 Th Th1 1 0.000 0.000 0.000 1.0 Ru Ru2 1 0.250 0.250 0.250 1.0 Ru Ru3 1 0.750 0.750 0.750 1.0 [/CIF]

Mg4Si7

Pm

monoclinic

Mg4Si7 crystallizes in the monoclinic Pm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Si(13), one Si(3), one Si(7), two equivalent Si(1), two equivalent Si(12), two equivalent Si(2), and two equivalent Si(8) atoms. In the second Mg site, Mg(2) is bonded in a distorted rectangular see-saw-like geometry to one Si(11), one Si(5), one Si(6), and one Si(9) atom. In the third Mg site, Mg(3) is bonded in a 9-coordinate geometry to one Si(10), two equivalent Si(11), two equivalent Si(14), two equivalent Si(4), and two equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(12), one Si(8), two equivalent Si(5), and two equivalent Si(9) atoms. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Si(13), one Si(3), one Si(9), two equivalent Si(1), two equivalent Si(12), two equivalent Si(2), and two equivalent Si(8) atoms. In the sixth Mg site, Mg(6) is bonded in a 9-coordinate geometry to one Si(2), two equivalent Si(11), two equivalent Si(14), two equivalent Si(3), and two equivalent Si(7) atoms. In the seventh Mg site, Mg(7) is bonded in a 6-coordinate geometry to two equivalent Si(11), two equivalent Si(14), two equivalent Si(5), and two equivalent Si(6) atoms. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to one Si(12), two equivalent Si(13), two equivalent Si(5), two equivalent Si(6), and two equivalent Si(9) atoms. There are fourteen inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(5), one Si(10), one Si(12), one Si(2), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Mg(6), two equivalent Mg(1), two equivalent Mg(5), one Si(1), one Si(10), one Si(8), and two equivalent Si(7) atoms. In the third Si site, Si(3) is bonded to one Mg(1), one Mg(5), two equivalent Mg(6), one Si(4), one Si(7), and two equivalent Si(1) atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to two equivalent Mg(3), one Si(11), one Si(14), one Si(3), and two equivalent Si(10) atoms. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(13), and one Si(6) atom. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(7), two equivalent Mg(8), one Si(14), and one Si(5) atom. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(6), one Si(14), one Si(3), two equivalent Si(10), and two equivalent Si(2) atoms. In the eighth Si site, Si(8) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(1), two equivalent Mg(5), one Si(12), one Si(2), and two equivalent Si(13) atoms. In the ninth Si site, Si(9) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(13), and two equivalent Si(12) atoms. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(3), one Si(1), one Si(2), two equivalent Si(4), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(6), two equivalent Mg(7), one Si(14), and one Si(4) atom. In the twelfth Si site, Si(12) is bonded in a 10-coordinate geometry to one Mg(4), one Mg(8), two equivalent Mg(1), two equivalent Mg(5), one Si(1), one Si(8), and two equivalent Si(9) atoms. In the thirteenth Si site, Si(13) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(5), two equivalent Mg(8), one Si(5), one Si(9), and two equivalent Si(8) atoms. In the fourteenth Si site, Si(14) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(6), two equivalent Mg(7), one Si(11), one Si(4), one Si(6), and one Si(7) atom.

Mg4Si7 crystallizes in the monoclinic Pm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to one Si(13), one Si(3), one Si(7), two equivalent Si(1), two equivalent Si(12), two equivalent Si(2), and two equivalent Si(8) atoms. The Mg(1)-Si(13) bond length is 3.01 Å. The Mg(1)-Si(3) bond length is 3.02 Å. The Mg(1)-Si(7) bond length is 2.70 Å. Both Mg(1)-Si(1) bond lengths are 2.98 Å. Both Mg(1)-Si(12) bond lengths are 2.96 Å. Both Mg(1)-Si(2) bond lengths are 3.09 Å. Both Mg(1)-Si(8) bond lengths are 3.00 Å. In the second Mg site, Mg(2) is bonded in a distorted rectangular see-saw-like geometry to one Si(11), one Si(5), one Si(6), and one Si(9) atom. The Mg(2)-Si(11) bond length is 2.73 Å. The Mg(2)-Si(5) bond length is 2.59 Å. The Mg(2)-Si(6) bond length is 2.61 Å. The Mg(2)-Si(9) bond length is 2.87 Å. In the third Mg site, Mg(3) is bonded in a 9-coordinate geometry to one Si(10), two equivalent Si(11), two equivalent Si(14), two equivalent Si(4), and two equivalent Si(6) atoms. The Mg(3)-Si(10) bond length is 3.03 Å. Both Mg(3)-Si(11) bond lengths are 2.98 Å. Both Mg(3)-Si(14) bond lengths are 3.12 Å. Both Mg(3)-Si(4) bond lengths are 2.94 Å. Both Mg(3)-Si(6) bond lengths are 2.88 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(12), one Si(8), two equivalent Si(5), and two equivalent Si(9) atoms. The Mg(4)-Si(12) bond length is 2.90 Å. The Mg(4)-Si(8) bond length is 2.85 Å. Both Mg(4)-Si(5) bond lengths are 2.85 Å. Both Mg(4)-Si(9) bond lengths are 2.97 Å. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Si(13), one Si(3), one Si(9), two equivalent Si(1), two equivalent Si(12), two equivalent Si(2), and two equivalent Si(8) atoms. The Mg(5)-Si(13) bond length is 2.87 Å. The Mg(5)-Si(3) bond length is 2.86 Å. The Mg(5)-Si(9) bond length is 2.74 Å. Both Mg(5)-Si(1) bond lengths are 3.07 Å. Both Mg(5)-Si(12) bond lengths are 3.07 Å. Both Mg(5)-Si(2) bond lengths are 2.98 Å. Both Mg(5)-Si(8) bond lengths are 3.02 Å. In the sixth Mg site, Mg(6) is bonded in a 9-coordinate geometry to one Si(2), two equivalent Si(11), two equivalent Si(14), two equivalent Si(3), and two equivalent Si(7) atoms. The Mg(6)-Si(2) bond length is 3.09 Å. Both Mg(6)-Si(11) bond lengths are 2.92 Å. Both Mg(6)-Si(14) bond lengths are 2.92 Å. Both Mg(6)-Si(3) bond lengths are 2.99 Å. Both Mg(6)-Si(7) bond lengths are 3.00 Å. In the seventh Mg site, Mg(7) is bonded in a 6-coordinate geometry to two equivalent Si(11), two equivalent Si(14), two equivalent Si(5), and two equivalent Si(6) atoms. Both Mg(7)-Si(11) bond lengths are 2.87 Å. Both Mg(7)-Si(14) bond lengths are 3.14 Å. Both Mg(7)-Si(5) bond lengths are 2.94 Å. Both Mg(7)-Si(6) bond lengths are 2.94 Å. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to one Si(12), two equivalent Si(13), two equivalent Si(5), two equivalent Si(6), and two equivalent Si(9) atoms. The Mg(8)-Si(12) bond length is 3.22 Å. Both Mg(8)-Si(13) bond lengths are 3.03 Å. Both Mg(8)-Si(5) bond lengths are 2.98 Å. Both Mg(8)-Si(6) bond lengths are 2.99 Å. Both Mg(8)-Si(9) bond lengths are 3.06 Å. There are fourteen inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(5), one Si(10), one Si(12), one Si(2), and two equivalent Si(3) atoms. The Si(1)-Si(10) bond length is 2.68 Å. The Si(1)-Si(12) bond length is 2.45 Å. The Si(1)-Si(2) bond length is 2.55 Å. Both Si(1)-Si(3) bond lengths are 2.46 Å. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Mg(6), two equivalent Mg(1), two equivalent Mg(5), one Si(1), one Si(10), one Si(8), and two equivalent Si(7) atoms. The Si(2)-Si(10) bond length is 2.81 Å. The Si(2)-Si(8) bond length is 2.46 Å. Both Si(2)-Si(7) bond lengths are 2.62 Å. In the third Si site, Si(3) is bonded to one Mg(1), one Mg(5), two equivalent Mg(6), one Si(4), one Si(7), and two equivalent Si(1) atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. The Si(3)-Si(4) bond length is 2.40 Å. The Si(3)-Si(7) bond length is 2.44 Å. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to two equivalent Mg(3), one Si(11), one Si(14), one Si(3), and two equivalent Si(10) atoms. The Si(4)-Si(11) bond length is 2.43 Å. The Si(4)-Si(14) bond length is 2.71 Å. Both Si(4)-Si(10) bond lengths are 2.56 Å. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(13), and one Si(6) atom. The Si(5)-Si(13) bond length is 2.35 Å. The Si(5)-Si(6) bond length is 2.37 Å. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(7), two equivalent Mg(8), one Si(14), and one Si(5) atom. The Si(6)-Si(14) bond length is 2.42 Å. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(6), one Si(14), one Si(3), two equivalent Si(10), and two equivalent Si(2) atoms. The Si(7)-Si(14) bond length is 2.61 Å. Both Si(7)-Si(10) bond lengths are 2.78 Å. In the eighth Si site, Si(8) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(1), two equivalent Mg(5), one Si(12), one Si(2), and two equivalent Si(13) atoms. The Si(8)-Si(12) bond length is 2.48 Å. Both Si(8)-Si(13) bond lengths are 2.47 Å. In the ninth Si site, Si(9) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(13), and two equivalent Si(12) atoms. The Si(9)-Si(13) bond length is 2.44 Å. Both Si(9)-Si(12) bond lengths are 2.54 Å. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(3), one Si(1), one Si(2), two equivalent Si(4), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(6), two equivalent Mg(7), one Si(14), and one Si(4) atom. The Si(11)-Si(14) bond length is 2.52 Å. In the twelfth Si site, Si(12) is bonded in a 10-coordinate geometry to one Mg(4), one Mg(8), two equivalent Mg(1), two equivalent Mg(5), one Si(1), one Si(8), and two equivalent Si(9) atoms. In the thirteenth Si site, Si(13) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(5), two equivalent Mg(8), one Si(5), one Si(9), and two equivalent Si(8) atoms. In the fourteenth Si site, Si(14) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(6), two equivalent Mg(7), one Si(11), one Si(4), one Si(6), and one Si(7) atom.

[CIF] data_Mg4Si7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.327 _cell_length_b 6.571 _cell_length_c 13.653 _cell_angle_alpha 88.329 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Si7 _chemical_formula_sum 'Mg8 Si14' _cell_volume 388.022 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.913 0.926 1.0 Mg Mg1 1 0.500 0.618 0.508 1.0 Mg Mg2 1 0.000 0.808 0.333 1.0 Mg Mg3 1 0.000 0.430 0.659 1.0 Mg Mg4 1 0.500 0.417 0.854 1.0 Mg Mg5 1 0.000 0.377 0.189 1.0 Mg Mg6 1 0.000 0.292 0.417 1.0 Mg Mg7 1 0.000 0.928 0.587 1.0 Si Si8 1 0.000 0.617 0.979 1.0 Si Si9 1 0.000 0.229 0.976 1.0 Si Si10 1 0.500 0.531 0.055 1.0 Si Si11 1 0.500 0.759 0.189 1.0 Si Si12 1 0.500 0.237 0.562 1.0 Si Si13 1 0.500 0.992 0.438 1.0 Si Si14 1 0.500 0.162 0.081 1.0 Si Si15 1 0.000 0.115 0.806 1.0 Si Si16 1 0.500 0.717 0.711 1.0 Si Si17 1 0.000 0.904 0.115 1.0 Si Si18 1 0.500 0.498 0.318 1.0 Si Si19 1 0.000 0.737 0.807 1.0 Si Si20 1 0.500 0.088 0.720 1.0 Si Si21 1 0.500 0.130 0.272 1.0 [/CIF]

Rb6Pb5Cl16

C2/m

monoclinic

Rb6Pb5Cl16 crystallizes in the monoclinic C2/m space group. There are six inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted body-centered cubic geometry to two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. In the second Rb site, Rb(2) is bonded in a 7-coordinate geometry to one Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(6) atoms. In the third Rb site, Rb(3) is bonded in a 9-coordinate geometry to one Cl(2), two equivalent Cl(1), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(8) atoms. In the fourth Rb site, Rb(4) is bonded in a 8-coordinate geometry to one Cl(2), one Cl(7), two equivalent Cl(10), two equivalent Cl(3), and two equivalent Cl(5) atoms. In the fifth Rb site, Rb(5) is bonded in a 6-coordinate geometry to two equivalent Cl(10), two equivalent Cl(8), and two equivalent Cl(9) atoms. In the sixth Rb site, Rb(6) is bonded in a 6-coordinate geometry to two equivalent Cl(10), two equivalent Cl(3), two equivalent Cl(6), two equivalent Cl(7), and two equivalent Cl(9) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one Cl(2), one Cl(7), two equivalent Cl(10), and two equivalent Cl(4) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one Cl(1), one Cl(3), one Cl(5), one Cl(6), and one Cl(8) atom. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one Cl(3), one Cl(4), one Cl(5), one Cl(6), and two equivalent Cl(10) atoms. There are ten inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Rb(2), two equivalent Rb(3), and two equivalent Pb(2) atoms to form distorted ClRb3Pb2 trigonal bipyramids that share corners with two equivalent Cl(5)Rb3Pb2 trigonal bipyramids, corners with four equivalent Cl(2)Rb4Pb trigonal bipyramids, an edgeedge with one Cl(1)Rb3Pb2 trigonal bipyramid, and edges with two equivalent Cl(5)Rb3Pb2 trigonal bipyramids. In the second Cl site, Cl(2) is bonded to one Rb(3), one Rb(4), two equivalent Rb(2), and one Pb(1) atom to form distorted ClRb4Pb trigonal bipyramids that share corners with four equivalent Cl(1)Rb3Pb2 trigonal bipyramids, an edgeedge with one Cl(2)Rb4Pb trigonal bipyramid, and edges with two equivalent Cl(5)Rb3Pb2 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Rb(1), one Rb(2), one Rb(4), one Rb(6), one Pb(2), and one Pb(3) atom. In the fourth Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(3), one Pb(1), and one Pb(3) atom. In the fifth Cl site, Cl(5) is bonded to one Rb(1), one Rb(3), one Rb(4), one Pb(2), and one Pb(3) atom to form distorted ClRb3Pb2 trigonal bipyramids that share a cornercorner with one Cl(1)Rb3Pb2 trigonal bipyramid, a cornercorner with one Cl(5)Rb3Pb2 trigonal bipyramid, an edgeedge with one Cl(1)Rb3Pb2 trigonal bipyramid, an edgeedge with one Cl(5)Rb3Pb2 trigonal bipyramid, and an edgeedge with one Cl(2)Rb4Pb trigonal bipyramid. In the sixth Cl site, Cl(6) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(6), one Pb(2), and one Pb(3) atom. In the seventh Cl site, Cl(7) is bonded in a distorted rectangular see-saw-like geometry to one Rb(4), two equivalent Rb(6), and one Pb(1) atom. In the eighth Cl site, Cl(8) is bonded in a 4-coordinate geometry to two equivalent Rb(3), two equivalent Rb(5), and two equivalent Pb(2) atoms. In the ninth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Rb(5) and one Rb(6) atom. In the tenth Cl site, Cl(10) is bonded in a 6-coordinate geometry to one Rb(4), one Rb(5), one Rb(6), one Pb(1), and two equivalent Pb(3) atoms.

Rb6Pb5Cl16 crystallizes in the monoclinic C2/m space group. There are six inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted body-centered cubic geometry to two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. Both Rb(1)-Cl(3) bond lengths are 3.52 Å. Both Rb(1)-Cl(4) bond lengths are 3.52 Å. Both Rb(1)-Cl(5) bond lengths are 3.47 Å. Both Rb(1)-Cl(6) bond lengths are 3.55 Å. In the second Rb site, Rb(2) is bonded in a 7-coordinate geometry to one Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(6) atoms. The Rb(2)-Cl(1) bond length is 3.74 Å. Both Rb(2)-Cl(2) bond lengths are 3.38 Å. Both Rb(2)-Cl(3) bond lengths are 3.30 Å. Both Rb(2)-Cl(6) bond lengths are 3.29 Å. In the third Rb site, Rb(3) is bonded in a 9-coordinate geometry to one Cl(2), two equivalent Cl(1), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(8) atoms. The Rb(3)-Cl(2) bond length is 3.62 Å. Both Rb(3)-Cl(1) bond lengths are 3.44 Å. Both Rb(3)-Cl(4) bond lengths are 3.29 Å. Both Rb(3)-Cl(5) bond lengths are 3.30 Å. There is one shorter (3.85 Å) and one longer (3.87 Å) Rb(3)-Cl(8) bond length. In the fourth Rb site, Rb(4) is bonded in a 8-coordinate geometry to one Cl(2), one Cl(7), two equivalent Cl(10), two equivalent Cl(3), and two equivalent Cl(5) atoms. The Rb(4)-Cl(2) bond length is 3.27 Å. The Rb(4)-Cl(7) bond length is 3.21 Å. Both Rb(4)-Cl(10) bond lengths are 3.35 Å. Both Rb(4)-Cl(3) bond lengths are 3.50 Å. Both Rb(4)-Cl(5) bond lengths are 3.31 Å. In the fifth Rb site, Rb(5) is bonded in a 6-coordinate geometry to two equivalent Cl(10), two equivalent Cl(8), and two equivalent Cl(9) atoms. Both Rb(5)-Cl(10) bond lengths are 3.36 Å. There is one shorter (3.35 Å) and one longer (3.38 Å) Rb(5)-Cl(8) bond length. Both Rb(5)-Cl(9) bond lengths are 3.36 Å. In the sixth Rb site, Rb(6) is bonded in a 6-coordinate geometry to two equivalent Cl(10), two equivalent Cl(3), two equivalent Cl(6), two equivalent Cl(7), and two equivalent Cl(9) atoms. Both Rb(6)-Cl(10) bond lengths are 3.35 Å. Both Rb(6)-Cl(3) bond lengths are 3.86 Å. Both Rb(6)-Cl(6) bond lengths are 3.85 Å. Both Rb(6)-Cl(7) bond lengths are 3.35 Å. Both Rb(6)-Cl(9) bond lengths are 3.35 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one Cl(2), one Cl(7), two equivalent Cl(10), and two equivalent Cl(4) atoms. The Pb(1)-Cl(2) bond length is 2.78 Å. The Pb(1)-Cl(7) bond length is 2.76 Å. Both Pb(1)-Cl(10) bond lengths are 3.21 Å. Both Pb(1)-Cl(4) bond lengths are 3.13 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one Cl(1), one Cl(3), one Cl(5), one Cl(6), and one Cl(8) atom. The Pb(2)-Cl(1) bond length is 2.94 Å. The Pb(2)-Cl(3) bond length is 3.01 Å. The Pb(2)-Cl(5) bond length is 3.05 Å. The Pb(2)-Cl(6) bond length is 3.03 Å. The Pb(2)-Cl(8) bond length is 3.00 Å. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one Cl(3), one Cl(4), one Cl(5), one Cl(6), and two equivalent Cl(10) atoms. The Pb(3)-Cl(3) bond length is 2.95 Å. The Pb(3)-Cl(4) bond length is 2.90 Å. The Pb(3)-Cl(5) bond length is 2.95 Å. The Pb(3)-Cl(6) bond length is 2.91 Å. There is one shorter (3.05 Å) and one longer (3.24 Å) Pb(3)-Cl(10) bond length. There are ten inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Rb(2), two equivalent Rb(3), and two equivalent Pb(2) atoms to form distorted ClRb3Pb2 trigonal bipyramids that share corners with two equivalent Cl(5)Rb3Pb2 trigonal bipyramids, corners with four equivalent Cl(2)Rb4Pb trigonal bipyramids, an edgeedge with one Cl(1)Rb3Pb2 trigonal bipyramid, and edges with two equivalent Cl(5)Rb3Pb2 trigonal bipyramids. In the second Cl site, Cl(2) is bonded to one Rb(3), one Rb(4), two equivalent Rb(2), and one Pb(1) atom to form distorted ClRb4Pb trigonal bipyramids that share corners with four equivalent Cl(1)Rb3Pb2 trigonal bipyramids, an edgeedge with one Cl(2)Rb4Pb trigonal bipyramid, and edges with two equivalent Cl(5)Rb3Pb2 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Rb(1), one Rb(2), one Rb(4), one Rb(6), one Pb(2), and one Pb(3) atom. In the fourth Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(3), one Pb(1), and one Pb(3) atom. In the fifth Cl site, Cl(5) is bonded to one Rb(1), one Rb(3), one Rb(4), one Pb(2), and one Pb(3) atom to form distorted ClRb3Pb2 trigonal bipyramids that share a cornercorner with one Cl(1)Rb3Pb2 trigonal bipyramid, a cornercorner with one Cl(5)Rb3Pb2 trigonal bipyramid, an edgeedge with one Cl(1)Rb3Pb2 trigonal bipyramid, an edgeedge with one Cl(5)Rb3Pb2 trigonal bipyramid, and an edgeedge with one Cl(2)Rb4Pb trigonal bipyramid. In the sixth Cl site, Cl(6) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(6), one Pb(2), and one Pb(3) atom. In the seventh Cl site, Cl(7) is bonded in a distorted rectangular see-saw-like geometry to one Rb(4), two equivalent Rb(6), and one Pb(1) atom. In the eighth Cl site, Cl(8) is bonded in a 4-coordinate geometry to two equivalent Rb(3), two equivalent Rb(5), and two equivalent Pb(2) atoms. In the ninth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Rb(5) and one Rb(6) atom. In the tenth Cl site, Cl(10) is bonded in a 6-coordinate geometry to one Rb(4), one Rb(5), one Rb(6), one Pb(1), and two equivalent Pb(3) atoms.

[CIF] data_Rb6Pb5Cl16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.966 _cell_length_b 11.966 _cell_length_c 11.406 _cell_angle_alpha 89.914 _cell_angle_beta 89.914 _cell_angle_gamma 90.839 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb6Pb5Cl16 _chemical_formula_sum 'Rb12 Pb10 Cl32' _cell_volume 1632.918 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.500 0.000 1.0 Rb Rb1 1 0.622 0.378 0.000 1.0 Rb Rb2 1 0.126 0.126 0.000 1.0 Rb Rb3 1 0.677 0.677 0.265 1.0 Rb Rb4 1 0.864 0.864 0.502 1.0 Rb Rb5 1 0.363 0.637 0.500 1.0 Rb Rb6 1 0.637 0.363 0.500 1.0 Rb Rb7 1 0.136 0.136 0.498 1.0 Rb Rb8 1 0.323 0.323 0.735 1.0 Rb Rb9 1 0.500 0.000 0.000 1.0 Rb Rb10 1 0.874 0.874 1.000 1.0 Rb Rb11 1 0.378 0.622 0.000 1.0 Pb Pb12 1 0.324 0.324 0.262 1.0 Pb Pb13 1 0.171 0.821 0.256 1.0 Pb Pb14 1 0.821 0.171 0.256 1.0 Pb Pb15 1 0.003 0.498 0.342 1.0 Pb Pb16 1 0.498 0.003 0.342 1.0 Pb Pb17 1 0.502 0.997 0.658 1.0 Pb Pb18 1 0.997 0.502 0.658 1.0 Pb Pb19 1 0.829 0.179 0.744 1.0 Pb Pb20 1 0.179 0.829 0.744 1.0 Pb Pb21 1 0.676 0.676 0.738 1.0 Cl Cl22 1 0.841 0.159 0.000 1.0 Cl Cl23 1 0.659 0.659 0.980 1.0 Cl Cl24 1 0.802 0.419 0.214 1.0 Cl Cl25 1 0.067 0.300 0.214 1.0 Cl Cl26 1 0.948 0.702 0.211 1.0 Cl Cl27 1 0.202 0.573 0.216 1.0 Cl Cl28 1 0.573 0.202 0.216 1.0 Cl Cl29 1 0.702 0.948 0.211 1.0 Cl Cl30 1 0.300 0.067 0.214 1.0 Cl Cl31 1 0.419 0.802 0.214 1.0 Cl Cl32 1 0.487 0.487 0.290 1.0 Cl Cl33 1 0.000 0.000 0.283 1.0 Cl Cl34 1 0.908 0.296 0.502 1.0 Cl Cl35 1 0.195 0.411 0.491 1.0 Cl Cl36 1 0.805 0.589 0.509 1.0 Cl Cl37 1 0.092 0.704 0.498 1.0 Cl Cl38 1 0.411 0.195 0.491 1.0 Cl Cl39 1 0.296 0.908 0.502 1.0 Cl Cl40 1 0.704 0.092 0.498 1.0 Cl Cl41 1 0.589 0.805 0.509 1.0 Cl Cl42 1 1.000 1.000 0.717 1.0 Cl Cl43 1 0.513 0.513 0.710 1.0 Cl Cl44 1 0.581 0.198 0.786 1.0 Cl Cl45 1 0.700 0.933 0.786 1.0 Cl Cl46 1 0.798 0.427 0.784 1.0 Cl Cl47 1 0.052 0.298 0.789 1.0 Cl Cl48 1 0.298 0.052 0.789 1.0 Cl Cl49 1 0.427 0.798 0.784 1.0 Cl Cl50 1 0.933 0.700 0.786 1.0 Cl Cl51 1 0.198 0.581 0.786 1.0 Cl Cl52 1 0.341 0.341 0.020 1.0 Cl Cl53 1 0.159 0.841 0.000 1.0 [/CIF]

Pr2AlNO3

I4mm

tetragonal

Pr2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 N(1), one O(2), and four equivalent O(1) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one N(1), four equivalent O(1), and four equivalent O(2) atoms. Al(1) is bonded to one N(1), one O(2), and four equivalent O(1) atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 9°. N(1) is bonded to one Pr(2), four equivalent Pr(1), and one Al(1) atom to form distorted NPr5Al octahedra that share a cornercorner with one O(2)Pr5Al octahedra, corners with four equivalent N(1)Pr5Al octahedra, corners with twelve equivalent O(1)Pr4Al2 octahedra, edges with four equivalent N(1)Pr5Al octahedra, edges with four equivalent O(2)Pr5Al octahedra, and faces with four equivalent O(1)Pr4Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Al(1) atoms to form distorted OPr4Al2 octahedra that share corners with two equivalent O(1)Pr4Al2 octahedra, corners with six equivalent N(1)Pr5Al octahedra, corners with six equivalent O(2)Pr5Al octahedra, edges with two equivalent O(1)Pr4Al2 octahedra, faces with two equivalent N(1)Pr5Al octahedra, faces with two equivalent O(2)Pr5Al octahedra, and faces with four equivalent O(1)Pr4Al2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the second O site, O(2) is bonded to one Pr(1), four equivalent Pr(2), and one Al(1) atom to form OPr5Al octahedra that share a cornercorner with one N(1)Pr5Al octahedra, corners with four equivalent O(2)Pr5Al octahedra, corners with twelve equivalent O(1)Pr4Al2 octahedra, edges with four equivalent N(1)Pr5Al octahedra, edges with four equivalent O(2)Pr5Al octahedra, and faces with four equivalent O(1)Pr4Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°.

Pr2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 N(1), one O(2), and four equivalent O(1) atoms. All Pr(1)-N(1) bond lengths are 2.67 Å. The Pr(1)-O(2) bond length is 2.42 Å. All Pr(1)-O(1) bond lengths are 2.67 Å. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one N(1), four equivalent O(1), and four equivalent O(2) atoms. The Pr(2)-N(1) bond length is 2.39 Å. All Pr(2)-O(1) bond lengths are 2.57 Å. All Pr(2)-O(2) bond lengths are 2.67 Å. Al(1) is bonded to one N(1), one O(2), and four equivalent O(1) atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 9°. The Al(1)-N(1) bond length is 2.03 Å. The Al(1)-O(2) bond length is 2.17 Å. All Al(1)-O(1) bond lengths are 1.88 Å. N(1) is bonded to one Pr(2), four equivalent Pr(1), and one Al(1) atom to form distorted NPr5Al octahedra that share a cornercorner with one O(2)Pr5Al octahedra, corners with four equivalent N(1)Pr5Al octahedra, corners with twelve equivalent O(1)Pr4Al2 octahedra, edges with four equivalent N(1)Pr5Al octahedra, edges with four equivalent O(2)Pr5Al octahedra, and faces with four equivalent O(1)Pr4Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Al(1) atoms to form distorted OPr4Al2 octahedra that share corners with two equivalent O(1)Pr4Al2 octahedra, corners with six equivalent N(1)Pr5Al octahedra, corners with six equivalent O(2)Pr5Al octahedra, edges with two equivalent O(1)Pr4Al2 octahedra, faces with two equivalent N(1)Pr5Al octahedra, faces with two equivalent O(2)Pr5Al octahedra, and faces with four equivalent O(1)Pr4Al2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the second O site, O(2) is bonded to one Pr(1), four equivalent Pr(2), and one Al(1) atom to form OPr5Al octahedra that share a cornercorner with one N(1)Pr5Al octahedra, corners with four equivalent O(2)Pr5Al octahedra, corners with twelve equivalent O(1)Pr4Al2 octahedra, edges with four equivalent N(1)Pr5Al octahedra, edges with four equivalent O(2)Pr5Al octahedra, and faces with four equivalent O(1)Pr4Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°.

[CIF] data_Pr2AlNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.870 _cell_length_b 6.870 _cell_length_c 6.870 _cell_angle_alpha 148.275 _cell_angle_beta 148.275 _cell_angle_gamma 45.479 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2AlNO3 _chemical_formula_sum 'Pr2 Al1 N1 O3' _cell_volume 89.356 _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 0.520 0.520 0.000 1.0 Pr Pr1 1 0.808 0.808 0.000 1.0 Al Al2 1 0.158 0.158 0.000 1.0 N N3 1 0.997 0.997 0.000 1.0 O O4 1 0.670 0.170 0.500 1.0 O O5 1 0.170 0.670 0.500 1.0 O O6 1 0.329 0.329 0.000 1.0 [/CIF]

Y(MoGa5)8

R-3

trigonal

Y(MoGa5)8 crystallizes in the trigonal R-3 space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1) and six equivalent Ga(7) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to one Y(1), three equivalent Ga(4), three equivalent Ga(6), and three equivalent Ga(7) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to one Ga(2), one Ga(4), one Ga(6), one Ga(7), two equivalent Ga(3), two equivalent Ga(5), and two equivalent Ga(8) atoms. There are eight inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a cuboctahedral geometry to six equivalent Ga(3) and six equivalent Ga(4) atoms. In the second Ga site, Ga(2) is bonded in a distorted linear geometry to two equivalent Mo(2) atoms. In the third Ga site, Ga(8) is bonded in a 2-coordinate geometry to two equivalent Mo(2) and two equivalent Ga(7) atoms. In the fourth Ga site, Ga(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) and one Ga(1) atom. In the fifth Ga site, Ga(4) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one Mo(2), and one Ga(1) atom. In the sixth Ga site, Ga(5) is bonded in a 2-coordinate geometry to two equivalent Mo(2) and one Ga(7) atom. In the seventh Ga site, Ga(6) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Ga(7) atoms. In the eighth Ga site, Ga(7) is bonded in a 8-coordinate geometry to one Y(1), one Mo(1), one Mo(2), one Ga(5), two equivalent Ga(6), and two equivalent Ga(8) atoms.

Y(MoGa5)8 crystallizes in the trigonal R-3 space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1) and six equivalent Ga(7) atoms. Both Y(1)-Mo(1) bond lengths are 3.15 Å. All Y(1)-Ga(7) bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to one Y(1), three equivalent Ga(4), three equivalent Ga(6), and three equivalent Ga(7) atoms. All Mo(1)-Ga(4) bond lengths are 2.65 Å. All Mo(1)-Ga(6) bond lengths are 2.62 Å. All Mo(1)-Ga(7) bond lengths are 2.66 Å. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to one Ga(2), one Ga(4), one Ga(6), one Ga(7), two equivalent Ga(3), two equivalent Ga(5), and two equivalent Ga(8) atoms. The Mo(2)-Ga(2) bond length is 2.54 Å. The Mo(2)-Ga(4) bond length is 2.68 Å. The Mo(2)-Ga(6) bond length is 2.64 Å. The Mo(2)-Ga(7) bond length is 2.67 Å. Both Mo(2)-Ga(3) bond lengths are 2.68 Å. There is one shorter (2.60 Å) and one longer (2.64 Å) Mo(2)-Ga(5) bond length. There is one shorter (2.68 Å) and one longer (2.70 Å) Mo(2)-Ga(8) bond length. There are eight inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a cuboctahedral geometry to six equivalent Ga(3) and six equivalent Ga(4) atoms. All Ga(1)-Ga(3) bond lengths are 2.92 Å. All Ga(1)-Ga(4) bond lengths are 3.04 Å. In the second Ga site, Ga(2) is bonded in a distorted linear geometry to two equivalent Mo(2) atoms. In the third Ga site, Ga(8) is bonded in a 2-coordinate geometry to two equivalent Mo(2) and two equivalent Ga(7) atoms. There is one shorter (2.74 Å) and one longer (2.91 Å) Ga(8)-Ga(7) bond length. In the fourth Ga site, Ga(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) and one Ga(1) atom. In the fifth Ga site, Ga(4) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one Mo(2), and one Ga(1) atom. In the sixth Ga site, Ga(5) is bonded in a 2-coordinate geometry to two equivalent Mo(2) and one Ga(7) atom. The Ga(5)-Ga(7) bond length is 2.73 Å. In the seventh Ga site, Ga(6) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Ga(7) atoms. There is one shorter (2.76 Å) and one longer (3.00 Å) Ga(6)-Ga(7) bond length. In the eighth Ga site, Ga(7) is bonded in a 8-coordinate geometry to one Y(1), one Mo(1), one Mo(2), one Ga(5), two equivalent Ga(6), and two equivalent Ga(8) atoms.

[CIF] data_Y(Ga5Mo)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.646 _cell_length_b 9.646 _cell_length_c 9.646 _cell_angle_alpha 94.561 _cell_angle_beta 94.561 _cell_angle_gamma 94.561 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(Ga5Mo)8 _chemical_formula_sum 'Y1 Ga40 Mo8' _cell_volume 888.385 _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 Ga Ga1 1 0.500 0.500 0.500 1.0 Ga Ga2 1 0.000 0.500 0.500 1.0 Ga Ga3 1 0.500 0.000 0.500 1.0 Ga Ga4 1 0.500 0.500 0.000 1.0 Ga Ga5 1 0.268 0.637 0.612 1.0 Ga Ga6 1 0.612 0.268 0.637 1.0 Ga Ga7 1 0.637 0.612 0.268 1.0 Ga Ga8 1 0.732 0.363 0.388 1.0 Ga Ga9 1 0.388 0.732 0.363 1.0 Ga Ga10 1 0.363 0.388 0.732 1.0 Ga Ga11 1 0.676 0.779 0.535 1.0 Ga Ga12 1 0.535 0.676 0.779 1.0 Ga Ga13 1 0.779 0.535 0.676 1.0 Ga Ga14 1 0.324 0.221 0.465 1.0 Ga Ga15 1 0.465 0.324 0.221 1.0 Ga Ga16 1 0.221 0.465 0.324 1.0 Ga Ga17 1 0.779 0.072 0.449 1.0 Ga Ga18 1 0.449 0.779 0.072 1.0 Ga Ga19 1 0.072 0.449 0.779 1.0 Ga Ga20 1 0.221 0.928 0.551 1.0 Ga Ga21 1 0.551 0.221 0.928 1.0 Ga Ga22 1 0.928 0.551 0.221 1.0 Ga Ga23 1 0.967 0.786 0.598 1.0 Ga Ga24 1 0.598 0.967 0.786 1.0 Ga Ga25 1 0.786 0.598 0.967 1.0 Ga Ga26 1 0.033 0.214 0.402 1.0 Ga Ga27 1 0.402 0.033 0.214 1.0 Ga Ga28 1 0.214 0.402 0.033 1.0 Ga Ga29 1 0.050 0.723 0.864 1.0 Ga Ga30 1 0.864 0.050 0.723 1.0 Ga Ga31 1 0.723 0.864 0.050 1.0 Ga Ga32 1 0.950 0.277 0.136 1.0 Ga Ga33 1 0.136 0.950 0.277 1.0 Ga Ga34 1 0.277 0.136 0.950 1.0 Ga Ga35 1 0.123 0.174 0.686 1.0 Ga Ga36 1 0.686 0.123 0.174 1.0 Ga Ga37 1 0.174 0.686 0.123 1.0 Ga Ga38 1 0.877 0.826 0.314 1.0 Ga Ga39 1 0.314 0.877 0.826 1.0 Ga Ga40 1 0.826 0.314 0.877 1.0 Mo Mo41 1 0.794 0.794 0.794 1.0 Mo Mo42 1 0.206 0.206 0.206 1.0 Mo Mo43 1 0.294 0.611 0.887 1.0 Mo Mo44 1 0.887 0.294 0.611 1.0 Mo Mo45 1 0.611 0.887 0.294 1.0 Mo Mo46 1 0.706 0.389 0.113 1.0 Mo Mo47 1 0.113 0.706 0.389 1.0 Mo Mo48 1 0.389 0.113 0.706 1.0 [/CIF]

Li4Mn7(PO4)6

P1

triclinic

Li4Mn7(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(20), and one O(3) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(14), one O(23), one O(7), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(16), one O(19), one O(21), and one O(23) atom. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(21), one O(3), and one O(8) atom. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(21), one O(7), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the third Mn site, Mn(3) is bonded to one O(1), one O(12), one O(13), one O(20), one O(24), and one O(5) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, and a cornercorner with one Mn(6)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(18), one O(19), one O(20), and one O(6) atom. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(19), one O(5), one O(6), and one O(7) atom. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(17), one O(18), and one O(4) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(17), one O(2), one O(22), one O(23), one O(4), and one O(9) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(18), one O(2), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and a cornercorner with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and corners with two equivalent Mn(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(16), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, and a cornercorner with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, and a cornercorner with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. In the fifth P site, P(5) is bonded to one O(15), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. In the sixth P site, P(6) is bonded to one O(19), one O(23), one O(24), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(7), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(6), one Mn(7), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3), one Mn(5), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Mn(4), one Mn(5), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(3), one Mn(2), one Mn(5), and one P(6) atom to form corner-sharing OLiMn2P trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Mn(7), and one P(4) atom to form corner-sharing OLi2MnP trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Mn(4), one Mn(6), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Mn(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(6), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(5), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Mn(2), one Mn(5), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Mn(6), one Mn(7), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(6), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(7) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mn(7), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(6) atom.

Li4Mn7(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(20), and one O(3) atom. The Li(1)-O(1) bond length is 2.31 Å. The Li(1)-O(12) bond length is 2.40 Å. The Li(1)-O(20) bond length is 2.63 Å. The Li(1)-O(3) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(9) atom. The Li(2)-O(10) bond length is 2.03 Å. The Li(2)-O(11) bond length is 1.96 Å. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.46 Å. The Li(2)-O(6) bond length is 2.31 Å. The Li(2)-O(9) bond length is 1.96 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(14), one O(23), one O(7), one O(8), and one O(9) atom. The Li(3)-O(14) bond length is 2.05 Å. The Li(3)-O(23) bond length is 2.07 Å. The Li(3)-O(7) bond length is 2.21 Å. The Li(3)-O(8) bond length is 2.01 Å. The Li(3)-O(9) bond length is 2.02 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(16), one O(19), one O(21), and one O(23) atom. The Li(4)-O(14) bond length is 1.96 Å. The Li(4)-O(15) bond length is 2.09 Å. The Li(4)-O(16) bond length is 2.01 Å. The Li(4)-O(19) bond length is 2.37 Å. The Li(4)-O(21) bond length is 2.39 Å. The Li(4)-O(23) bond length is 2.10 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(21), one O(3), and one O(8) atom. The Mn(1)-O(16) bond length is 2.07 Å. The Mn(1)-O(2) bond length is 2.16 Å. The Mn(1)-O(21) bond length is 2.26 Å. The Mn(1)-O(3) bond length is 2.04 Å. The Mn(1)-O(8) bond length is 2.20 Å. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(21), one O(7), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. The Mn(2)-O(13) bond length is 2.13 Å. The Mn(2)-O(15) bond length is 2.18 Å. The Mn(2)-O(21) bond length is 2.25 Å. The Mn(2)-O(7) bond length is 2.20 Å. The Mn(2)-O(8) bond length is 2.24 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(12), one O(13), one O(20), one O(24), and one O(5) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, and a cornercorner with one Mn(6)O5 trigonal bipyramid. The Mn(3)-O(1) bond length is 2.27 Å. The Mn(3)-O(12) bond length is 2.74 Å. The Mn(3)-O(13) bond length is 2.35 Å. The Mn(3)-O(20) bond length is 2.22 Å. The Mn(3)-O(24) bond length is 2.17 Å. The Mn(3)-O(5) bond length is 2.20 Å. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(18), one O(19), one O(20), and one O(6) atom. The Mn(4)-O(10) bond length is 2.47 Å. The Mn(4)-O(11) bond length is 2.14 Å. The Mn(4)-O(18) bond length is 2.12 Å. The Mn(4)-O(19) bond length is 2.13 Å. The Mn(4)-O(20) bond length is 2.14 Å. The Mn(4)-O(6) bond length is 2.27 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(19), one O(5), one O(6), and one O(7) atom. The Mn(5)-O(14) bond length is 2.20 Å. The Mn(5)-O(15) bond length is 2.48 Å. The Mn(5)-O(19) bond length is 2.25 Å. The Mn(5)-O(5) bond length is 2.12 Å. The Mn(5)-O(6) bond length is 2.13 Å. The Mn(5)-O(7) bond length is 2.16 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(17), one O(18), and one O(4) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The Mn(6)-O(10) bond length is 2.19 Å. The Mn(6)-O(12) bond length is 2.14 Å. The Mn(6)-O(17) bond length is 2.18 Å. The Mn(6)-O(18) bond length is 2.18 Å. The Mn(6)-O(4) bond length is 2.26 Å. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(17), one O(2), one O(22), one O(23), one O(4), and one O(9) atom. The Mn(7)-O(17) bond length is 2.17 Å. The Mn(7)-O(2) bond length is 2.65 Å. The Mn(7)-O(22) bond length is 2.01 Å. The Mn(7)-O(23) bond length is 2.14 Å. The Mn(7)-O(4) bond length is 2.23 Å. The Mn(7)-O(9) bond length is 2.16 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(18), one O(2), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and a cornercorner with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(18) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and corners with two equivalent Mn(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(16), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, and a cornercorner with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(16) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.60 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(2)O5 trigonal bipyramid, and a cornercorner with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The P(4)-O(13) bond length is 1.56 Å. The P(4)-O(14) bond length is 1.56 Å. The P(4)-O(17) bond length is 1.56 Å. The P(4)-O(9) bond length is 1.55 Å. In the fifth P site, P(5) is bonded to one O(15), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. The P(5)-O(15) bond length is 1.57 Å. The P(5)-O(20) bond length is 1.59 Å. The P(5)-O(21) bond length is 1.57 Å. The P(5)-O(22) bond length is 1.51 Å. In the sixth P site, P(6) is bonded to one O(19), one O(23), one O(24), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O6 octahedra and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. The P(6)-O(19) bond length is 1.55 Å. The P(6)-O(23) bond length is 1.58 Å. The P(6)-O(24) bond length is 1.53 Å. The P(6)-O(7) bond length is 1.59 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(7), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(6), one Mn(7), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3), one Mn(5), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Mn(4), one Mn(5), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(3), one Mn(2), one Mn(5), and one P(6) atom to form corner-sharing OLiMn2P trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Mn(7), and one P(4) atom to form corner-sharing OLi2MnP trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Mn(4), one Mn(6), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Mn(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(6), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(5), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Mn(2), one Mn(5), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Mn(6), one Mn(7), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(6), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(7) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mn(7), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(6) atom.

[CIF] data_Li4Mn7(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.639 _cell_length_b 8.306 _cell_length_c 9.747 _cell_angle_alpha 102.623 _cell_angle_beta 106.483 _cell_angle_gamma 101.137 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn7(PO4)6 _chemical_formula_sum 'Li4 Mn7 P6 O24' _cell_volume 483.909 _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 0.449 0.903 0.886 1.0 Li Li1 1 0.315 0.427 0.668 1.0 Li Li2 1 0.268 0.503 0.391 1.0 Li Li3 1 0.694 0.574 0.338 1.0 Mn Mn4 1 0.071 0.752 0.549 1.0 Mn Mn5 1 0.279 0.808 0.280 1.0 Mn Mn6 1 0.016 0.006 0.014 1.0 Mn Mn7 1 0.661 0.570 0.913 1.0 Mn Mn8 1 0.347 0.429 0.085 1.0 Mn Mn9 1 0.725 0.200 0.718 1.0 Mn Mn10 1 0.918 0.254 0.457 1.0 P P11 1 0.098 0.590 0.831 1.0 P P12 1 0.236 0.150 0.773 1.0 P P13 1 0.600 0.770 0.629 1.0 P P14 1 0.398 0.230 0.375 1.0 P P15 1 0.765 0.852 0.228 1.0 P P16 1 0.904 0.405 0.164 1.0 O O17 1 0.125 0.779 0.913 1.0 O O18 1 0.078 0.557 0.662 1.0 O O19 1 0.249 0.965 0.724 1.0 O O20 1 0.035 0.186 0.669 1.0 O O21 1 0.220 0.178 0.934 1.0 O O22 1 0.309 0.539 0.905 1.0 O O23 1 0.118 0.534 0.169 1.0 O O24 1 0.377 0.755 0.502 1.0 O O25 1 0.251 0.291 0.462 1.0 O O26 1 0.451 0.270 0.775 1.0 O O27 1 0.543 0.639 0.712 1.0 O O28 1 0.692 0.950 0.748 1.0 O O29 1 0.279 0.055 0.250 1.0 O O30 1 0.454 0.372 0.300 1.0 O O31 1 0.549 0.732 0.226 1.0 O O32 1 0.752 0.727 0.543 1.0 O O33 1 0.606 0.217 0.491 1.0 O O34 1 0.895 0.468 0.840 1.0 O O35 1 0.696 0.459 0.094 1.0 O O36 1 0.771 0.825 0.062 1.0 O O37 1 0.963 0.800 0.323 1.0 O O38 1 0.772 0.037 0.286 1.0 O O39 1 0.931 0.439 0.335 1.0 O O40 1 0.894 0.224 0.080 1.0 [/CIF]

Na5Cu7O13

P1

triclinic

Na5Cu7O13 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(12), one O(13), one O(2), one O(3), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(4)O6 octahedra, an edgeedge with one Na(5)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. In the second Na site, Na(2) is bonded to one O(10), one O(11), one O(5), one O(6), one O(7), and one O(9) atom to form distorted NaO6 octahedra that share an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(4)O6 octahedra, an edgeedge with one Na(5)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. In the third Na site, Na(3) is bonded to one O(10), one O(12), one O(13), one O(7), and one O(8) atom to form distorted edge-sharing NaO5 trigonal bipyramids. In the fourth Na site, Na(4) is bonded to one O(1), one O(11), one O(12), one O(2), one O(8), and one O(9) atom to form NaO6 octahedra that share an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(5)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. In the fifth Na site, Na(5) is bonded to one O(1), one O(10), one O(11), one O(13), one O(3), and one O(4) atom to form distorted NaO6 octahedra that share an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(4)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(11), one O(12), one O(2), and one O(3) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(13), one O(4), and one O(6) atom. In the third Cu site, Cu(3) is bonded in a T-shaped geometry to one O(2), one O(3), and one O(5) atom. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(4), one O(6), one O(7), and one O(9) atom. In the fifth Cu site, Cu(5) is bonded in a distorted T-shaped geometry to one O(10), one O(5), and one O(8) atom. In the sixth Cu site, Cu(6) is bonded in a square co-planar geometry to one O(11), one O(12), one O(7), and one O(9) atom. In the seventh Cu site, Cu(7) is bonded in a square co-planar geometry to one O(1), one O(10), one O(13), and one O(8) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(4), one Na(5), one Cu(2), and one Cu(7) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(3)Na2Cu2 tetrahedra, corners with two equivalent O(8)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, an edgeedge with one O(10)Na3Cu2 square pyramid, an edgeedge with one O(11)Na3Cu2 square pyramid, and an edgeedge with one O(13)Na3Cu2 square pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Cu(1), and one Cu(3) atom. In the third O site, O(3) is bonded to one Na(1), one Na(5), one Cu(1), and one Cu(3) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(10)Na3Cu2 square pyramid, corners with two equivalent O(11)Na3Cu2 square pyramids, a cornercorner with one O(1)Na2Cu2 tetrahedra, corners with two equivalent O(5)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, and an edgeedge with one O(13)Na3Cu2 square pyramid. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Na(5), one Cu(2), and one Cu(4) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Cu(3), and one Cu(5) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(11)Na3Cu2 square pyramid, a cornercorner with one O(13)Na3Cu2 square pyramid, corners with two equivalent O(10)Na3Cu2 square pyramids, a cornercorner with one O(7)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(3)Na2Cu2 tetrahedra, and an edgeedge with one O(6)Na2Cu2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Na(1), one Na(2), one Cu(2), and one Cu(4) atom to form distorted ONa2Cu2 trigonal pyramids that share a cornercorner with one O(10)Na3Cu2 square pyramid, a cornercorner with one O(11)Na3Cu2 square pyramid, corners with two equivalent O(13)Na3Cu2 square pyramids, a cornercorner with one O(1)Na2Cu2 tetrahedra, a cornercorner with one O(3)Na2Cu2 tetrahedra, corners with two equivalent O(7)Na2Cu2 tetrahedra, and an edgeedge with one O(5)Na2Cu2 tetrahedra. In the seventh O site, O(7) is bonded to one Na(2), one Na(3), one Cu(4), and one Cu(6) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(6)Na2Cu2 trigonal pyramids, an edgeedge with one O(10)Na3Cu2 square pyramid, and an edgeedge with one O(11)Na3Cu2 square pyramid. In the eighth O site, O(8) is bonded to one Na(3), one Na(4), one Cu(5), and one Cu(7) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(10)Na3Cu2 square pyramid, a cornercorner with one O(11)Na3Cu2 square pyramid, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(7)Na2Cu2 tetrahedra, corners with two equivalent O(1)Na2Cu2 tetrahedra, an edgeedge with one O(10)Na3Cu2 square pyramid, and an edgeedge with one O(13)Na3Cu2 square pyramid. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Cu(4), and one Cu(6) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(3), one Na(5), one Cu(5), and one Cu(7) atom to form distorted ONa3Cu2 square pyramids that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(3)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(5)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, an edgeedge with one O(11)Na3Cu2 square pyramid, an edgeedge with one O(13)Na3Cu2 square pyramid, an edgeedge with one O(1)Na2Cu2 tetrahedra, an edgeedge with one O(7)Na2Cu2 tetrahedra, and an edgeedge with one O(8)Na2Cu2 tetrahedra. In the eleventh O site, O(11) is bonded to one Na(2), one Na(4), one Na(5), one Cu(1), and one Cu(6) atom to form distorted ONa3Cu2 square pyramids that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(3)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, an edgeedge with one O(10)Na3Cu2 square pyramid, an edgeedge with one O(1)Na2Cu2 tetrahedra, and an edgeedge with one O(7)Na2Cu2 tetrahedra. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Cu(1), and one Cu(6) atom. In the thirteenth O site, O(13) is bonded to one Na(1), one Na(3), one Na(5), one Cu(2), and one Cu(7) atom to form distorted ONa3Cu2 square pyramids that share a cornercorner with one O(10)Na3Cu2 square pyramid, a cornercorner with one O(11)Na3Cu2 square pyramid, a cornercorner with one O(1)Na2Cu2 tetrahedra, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(7)Na2Cu2 tetrahedra, corners with two equivalent O(6)Na2Cu2 trigonal pyramids, an edgeedge with one O(10)Na3Cu2 square pyramid, an edgeedge with one O(1)Na2Cu2 tetrahedra, an edgeedge with one O(3)Na2Cu2 tetrahedra, and an edgeedge with one O(8)Na2Cu2 tetrahedra.

Na5Cu7O13 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(12), one O(13), one O(2), one O(3), one O(5), and one O(6) atom to form distorted NaO6 octahedra that share an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(4)O6 octahedra, an edgeedge with one Na(5)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. The Na(1)-O(12) bond length is 2.65 Å. The Na(1)-O(13) bond length is 2.44 Å. The Na(1)-O(2) bond length is 2.54 Å. The Na(1)-O(3) bond length is 2.32 Å. The Na(1)-O(5) bond length is 2.38 Å. The Na(1)-O(6) bond length is 2.42 Å. In the second Na site, Na(2) is bonded to one O(10), one O(11), one O(5), one O(6), one O(7), and one O(9) atom to form distorted NaO6 octahedra that share an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(4)O6 octahedra, an edgeedge with one Na(5)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. The Na(2)-O(10) bond length is 2.44 Å. The Na(2)-O(11) bond length is 2.58 Å. The Na(2)-O(5) bond length is 2.39 Å. The Na(2)-O(6) bond length is 2.30 Å. The Na(2)-O(7) bond length is 2.30 Å. The Na(2)-O(9) bond length is 2.53 Å. In the third Na site, Na(3) is bonded to one O(10), one O(12), one O(13), one O(7), and one O(8) atom to form distorted edge-sharing NaO5 trigonal bipyramids. The Na(3)-O(10) bond length is 2.48 Å. The Na(3)-O(12) bond length is 2.41 Å. The Na(3)-O(13) bond length is 2.50 Å. The Na(3)-O(7) bond length is 2.36 Å. The Na(3)-O(8) bond length is 2.28 Å. In the fourth Na site, Na(4) is bonded to one O(1), one O(11), one O(12), one O(2), one O(8), and one O(9) atom to form NaO6 octahedra that share an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(5)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. The Na(4)-O(1) bond length is 2.42 Å. The Na(4)-O(11) bond length is 2.43 Å. The Na(4)-O(12) bond length is 2.41 Å. The Na(4)-O(2) bond length is 2.35 Å. The Na(4)-O(8) bond length is 2.37 Å. The Na(4)-O(9) bond length is 2.41 Å. In the fifth Na site, Na(5) is bonded to one O(1), one O(10), one O(11), one O(13), one O(3), and one O(4) atom to form distorted NaO6 octahedra that share an edgeedge with one Na(1)O6 octahedra, an edgeedge with one Na(2)O6 octahedra, an edgeedge with one Na(4)O6 octahedra, and an edgeedge with one Na(3)O5 trigonal bipyramid. The Na(5)-O(1) bond length is 2.31 Å. The Na(5)-O(10) bond length is 2.66 Å. The Na(5)-O(11) bond length is 2.44 Å. The Na(5)-O(13) bond length is 2.56 Å. The Na(5)-O(3) bond length is 2.41 Å. The Na(5)-O(4) bond length is 2.30 Å. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(11), one O(12), one O(2), and one O(3) atom. The Cu(1)-O(11) bond length is 1.85 Å. The Cu(1)-O(12) bond length is 1.85 Å. The Cu(1)-O(2) bond length is 1.82 Å. The Cu(1)-O(3) bond length is 1.84 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(13), one O(4), and one O(6) atom. The Cu(2)-O(1) bond length is 1.83 Å. The Cu(2)-O(13) bond length is 1.85 Å. The Cu(2)-O(4) bond length is 1.82 Å. The Cu(2)-O(6) bond length is 1.84 Å. In the third Cu site, Cu(3) is bonded in a T-shaped geometry to one O(2), one O(3), and one O(5) atom. The Cu(3)-O(2) bond length is 1.92 Å. The Cu(3)-O(3) bond length is 1.82 Å. The Cu(3)-O(5) bond length is 1.77 Å. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(4), one O(6), one O(7), and one O(9) atom. The Cu(4)-O(4) bond length is 1.82 Å. The Cu(4)-O(6) bond length is 1.84 Å. The Cu(4)-O(7) bond length is 1.84 Å. The Cu(4)-O(9) bond length is 1.83 Å. In the fifth Cu site, Cu(5) is bonded in a distorted T-shaped geometry to one O(10), one O(5), and one O(8) atom. The Cu(5)-O(10) bond length is 1.85 Å. The Cu(5)-O(5) bond length is 1.77 Å. The Cu(5)-O(8) bond length is 1.90 Å. In the sixth Cu site, Cu(6) is bonded in a square co-planar geometry to one O(11), one O(12), one O(7), and one O(9) atom. The Cu(6)-O(11) bond length is 1.84 Å. The Cu(6)-O(12) bond length is 1.85 Å. The Cu(6)-O(7) bond length is 1.84 Å. The Cu(6)-O(9) bond length is 1.83 Å. In the seventh Cu site, Cu(7) is bonded in a square co-planar geometry to one O(1), one O(10), one O(13), and one O(8) atom. The Cu(7)-O(1) bond length is 1.84 Å. The Cu(7)-O(10) bond length is 1.87 Å. The Cu(7)-O(13) bond length is 1.86 Å. The Cu(7)-O(8) bond length is 1.82 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(4), one Na(5), one Cu(2), and one Cu(7) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(3)Na2Cu2 tetrahedra, corners with two equivalent O(8)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, an edgeedge with one O(10)Na3Cu2 square pyramid, an edgeedge with one O(11)Na3Cu2 square pyramid, and an edgeedge with one O(13)Na3Cu2 square pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Cu(1), and one Cu(3) atom. In the third O site, O(3) is bonded to one Na(1), one Na(5), one Cu(1), and one Cu(3) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(10)Na3Cu2 square pyramid, corners with two equivalent O(11)Na3Cu2 square pyramids, a cornercorner with one O(1)Na2Cu2 tetrahedra, corners with two equivalent O(5)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, and an edgeedge with one O(13)Na3Cu2 square pyramid. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Na(5), one Cu(2), and one Cu(4) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Cu(3), and one Cu(5) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(11)Na3Cu2 square pyramid, a cornercorner with one O(13)Na3Cu2 square pyramid, corners with two equivalent O(10)Na3Cu2 square pyramids, a cornercorner with one O(7)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(3)Na2Cu2 tetrahedra, and an edgeedge with one O(6)Na2Cu2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Na(1), one Na(2), one Cu(2), and one Cu(4) atom to form distorted ONa2Cu2 trigonal pyramids that share a cornercorner with one O(10)Na3Cu2 square pyramid, a cornercorner with one O(11)Na3Cu2 square pyramid, corners with two equivalent O(13)Na3Cu2 square pyramids, a cornercorner with one O(1)Na2Cu2 tetrahedra, a cornercorner with one O(3)Na2Cu2 tetrahedra, corners with two equivalent O(7)Na2Cu2 tetrahedra, and an edgeedge with one O(5)Na2Cu2 tetrahedra. In the seventh O site, O(7) is bonded to one Na(2), one Na(3), one Cu(4), and one Cu(6) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(6)Na2Cu2 trigonal pyramids, an edgeedge with one O(10)Na3Cu2 square pyramid, and an edgeedge with one O(11)Na3Cu2 square pyramid. In the eighth O site, O(8) is bonded to one Na(3), one Na(4), one Cu(5), and one Cu(7) atom to form distorted ONa2Cu2 tetrahedra that share a cornercorner with one O(10)Na3Cu2 square pyramid, a cornercorner with one O(11)Na3Cu2 square pyramid, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(7)Na2Cu2 tetrahedra, corners with two equivalent O(1)Na2Cu2 tetrahedra, an edgeedge with one O(10)Na3Cu2 square pyramid, and an edgeedge with one O(13)Na3Cu2 square pyramid. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Cu(4), and one Cu(6) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(3), one Na(5), one Cu(5), and one Cu(7) atom to form distorted ONa3Cu2 square pyramids that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(3)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(5)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, an edgeedge with one O(11)Na3Cu2 square pyramid, an edgeedge with one O(13)Na3Cu2 square pyramid, an edgeedge with one O(1)Na2Cu2 tetrahedra, an edgeedge with one O(7)Na2Cu2 tetrahedra, and an edgeedge with one O(8)Na2Cu2 tetrahedra. In the eleventh O site, O(11) is bonded to one Na(2), one Na(4), one Na(5), one Cu(1), and one Cu(6) atom to form distorted ONa3Cu2 square pyramids that share a cornercorner with one O(13)Na3Cu2 square pyramid, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(8)Na2Cu2 tetrahedra, corners with two equivalent O(3)Na2Cu2 tetrahedra, a cornercorner with one O(6)Na2Cu2 trigonal pyramid, an edgeedge with one O(10)Na3Cu2 square pyramid, an edgeedge with one O(1)Na2Cu2 tetrahedra, and an edgeedge with one O(7)Na2Cu2 tetrahedra. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Cu(1), and one Cu(6) atom. In the thirteenth O site, O(13) is bonded to one Na(1), one Na(3), one Na(5), one Cu(2), and one Cu(7) atom to form distorted ONa3Cu2 square pyramids that share a cornercorner with one O(10)Na3Cu2 square pyramid, a cornercorner with one O(11)Na3Cu2 square pyramid, a cornercorner with one O(1)Na2Cu2 tetrahedra, a cornercorner with one O(5)Na2Cu2 tetrahedra, a cornercorner with one O(7)Na2Cu2 tetrahedra, corners with two equivalent O(6)Na2Cu2 trigonal pyramids, an edgeedge with one O(10)Na3Cu2 square pyramid, an edgeedge with one O(1)Na2Cu2 tetrahedra, an edgeedge with one O(3)Na2Cu2 tetrahedra, and an edgeedge with one O(8)Na2Cu2 tetrahedra.

[CIF] data_Na5Cu7O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.813 _cell_length_b 6.868 _cell_length_c 7.609 _cell_angle_alpha 98.489 _cell_angle_beta 99.748 _cell_angle_gamma 103.824 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Cu7O13 _chemical_formula_sum 'Na5 Cu7 O13' _cell_volume 334.060 _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 0.081 0.582 0.825 1.0 Na Na1 1 0.777 0.276 0.457 1.0 Na Na2 1 0.356 0.848 0.295 1.0 Na Na3 1 0.926 0.432 0.144 1.0 Na Na4 1 0.514 0.010 0.971 1.0 Cu Cu5 1 0.004 0.006 0.006 1.0 Cu Cu6 1 0.570 0.569 0.854 1.0 Cu Cu7 1 0.142 0.143 0.719 1.0 Cu Cu8 1 0.711 0.716 0.570 1.0 Cu Cu9 1 0.292 0.299 0.436 1.0 Cu Cu10 1 0.852 0.855 0.284 1.0 Cu Cu11 1 0.425 0.426 0.141 1.0 O O12 1 0.574 0.356 0.973 1.0 O O13 1 0.002 0.228 0.902 1.0 O O14 1 0.150 0.931 0.837 1.0 O O15 1 0.571 0.785 0.742 1.0 O O16 1 0.135 0.339 0.593 1.0 O O17 1 0.717 0.500 0.685 1.0 O O18 1 0.705 0.929 0.451 1.0 O O19 1 0.276 0.507 0.299 1.0 O O20 1 0.847 0.636 0.396 1.0 O O21 1 0.433 0.212 0.265 1.0 O O22 1 0.852 0.075 0.173 1.0 O O23 1 0.009 0.787 0.120 1.0 O O24 1 0.420 0.642 0.022 1.0 [/CIF]

LiCuO2

Cm

monoclinic

LiCuO2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two 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. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent Cu(2) atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with three equivalent O(4)Li2Cu2 tetrahedra and edges with two equivalent O(2)Li3Cu2 trigonal bipyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Cu(1) atoms to form OLi2Cu2 tetrahedra that share corners with two equivalent O(4)Li2Cu2 tetrahedra and corners with three equivalent O(2)Li3Cu2 trigonal bipyramids.

LiCuO2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form corner-sharing LiO4 tetrahedra. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(4) bond length is 1.95 Å. Both Li(1)-O(1) bond lengths are 1.97 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Li(2)-O(4) bond length is 2.04 Å. Both Li(2)-O(2) bond lengths are 2.28 Å. Both Li(2)-O(3) bond lengths are 2.03 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Cu(1)-O(3) bond lengths are 1.84 Å. Both Cu(1)-O(4) bond lengths are 1.84 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 1.84 Å. Both Cu(2)-O(2) bond lengths are 1.86 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent Cu(2) atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with three equivalent O(4)Li2Cu2 tetrahedra and edges with two equivalent O(2)Li3Cu2 trigonal bipyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Cu(1) atoms to form OLi2Cu2 tetrahedra that share corners with two equivalent O(4)Li2Cu2 tetrahedra and corners with three equivalent O(2)Li3Cu2 trigonal bipyramids.

[CIF] data_LiCuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.210 _cell_length_b 5.210 _cell_length_c 7.387 _cell_angle_alpha 60.598 _cell_angle_beta 60.598 _cell_angle_gamma 30.441 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuO2 _chemical_formula_sum 'Li2 Cu2 O4' _cell_volume 87.460 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.342 0.342 0.889 1.0 Li Li1 1 0.055 0.055 0.422 1.0 Cu Cu2 1 0.864 0.864 0.263 1.0 Cu Cu3 1 0.157 0.157 0.732 1.0 O O4 1 0.737 0.737 0.813 1.0 O O5 1 0.565 0.565 0.662 1.0 O O6 1 0.435 0.435 0.359 1.0 O O7 1 0.281 0.281 0.184 1.0 [/CIF]

Ba3(P3O11)2

Cm

monoclinic

Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(13), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(14), one O(8), two equivalent O(1), two equivalent O(10), two equivalent O(2), and two equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(3), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(12), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(13), one O(7), and two equivalent O(6) atoms to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(14), one O(8), and two equivalent O(5) atoms to form corner-sharing PO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Ba(1) and one Ba(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Ba(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom.

Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(13), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. The Ba(1)-O(13) bond length is 2.79 Å. The Ba(1)-O(7) bond length is 3.03 Å. Both Ba(1)-O(1) bond lengths are 2.82 Å. Both Ba(1)-O(2) bond lengths are 2.73 Å. Both Ba(1)-O(3) bond lengths are 3.06 Å. Both Ba(1)-O(9) bond lengths are 2.97 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(14), one O(8), two equivalent O(1), two equivalent O(10), two equivalent O(2), and two equivalent O(4) atoms. The Ba(2)-O(14) bond length is 2.93 Å. The Ba(2)-O(8) bond length is 2.92 Å. Both Ba(2)-O(1) bond lengths are 2.70 Å. Both Ba(2)-O(10) bond lengths are 3.12 Å. Both Ba(2)-O(2) bond lengths are 2.85 Å. Both Ba(2)-O(4) bond lengths are 3.05 Å. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. The Ba(3)-O(7) bond length is 2.81 Å. Both Ba(3)-O(3) bond lengths are 2.70 Å. Both Ba(3)-O(4) bond lengths are 2.69 Å. Both Ba(3)-O(9) bond lengths are 2.96 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(3), and one O(5) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(11) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(12), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(12) bond length is 1.62 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.62 Å. In the third P site, P(3) is bonded to one O(13), one O(7), and two equivalent O(6) atoms to form corner-sharing PO4 tetrahedra. The P(3)-O(13) bond length is 1.51 Å. The P(3)-O(7) bond length is 1.50 Å. Both P(3)-O(6) bond lengths are 1.63 Å. In the fourth P site, P(4) is bonded to one O(14), one O(8), and two equivalent O(5) atoms to form corner-sharing PO4 tetrahedra. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(8) bond length is 1.50 Å. Both P(4)-O(5) bond lengths are 1.62 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Ba(1) and one Ba(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Ba(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(2) atoms. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ba(2) and one P(4) atom.

[CIF] data_Ba3(P3O11)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.185 _cell_length_b 9.185 _cell_length_c 7.848 _cell_angle_alpha 82.950 _cell_angle_beta 82.950 _cell_angle_gamma 54.330 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(P3O11)2 _chemical_formula_sum 'Ba3 P6 O22' _cell_volume 532.802 _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 0.801 0.801 0.932 1.0 Ba Ba1 1 0.200 0.200 0.058 1.0 Ba Ba2 1 0.952 0.952 0.423 1.0 P P3 1 0.536 0.199 0.697 1.0 P P4 1 0.199 0.536 0.697 1.0 P P5 1 0.466 0.804 0.303 1.0 P P6 1 0.804 0.466 0.303 1.0 P P7 1 0.690 0.690 0.592 1.0 P P8 1 0.313 0.313 0.401 1.0 O O9 1 0.472 0.104 0.817 1.0 O O10 1 0.104 0.472 0.817 1.0 O O11 1 0.531 0.899 0.183 1.0 O O12 1 0.899 0.531 0.183 1.0 O O13 1 0.731 0.125 0.697 1.0 O O14 1 0.125 0.731 0.697 1.0 O O15 1 0.273 0.875 0.291 1.0 O O16 1 0.875 0.273 0.291 1.0 O O17 1 0.499 0.200 0.498 1.0 O O18 1 0.200 0.499 0.498 1.0 O O19 1 0.501 0.802 0.501 1.0 O O20 1 0.802 0.501 0.501 1.0 O O21 1 0.783 0.783 0.554 1.0 O O22 1 0.221 0.221 0.421 1.0 O O23 1 0.713 0.099 0.134 1.0 O O24 1 0.099 0.713 0.134 1.0 O O25 1 0.302 0.849 0.909 1.0 O O26 1 0.849 0.302 0.909 1.0 O O27 1 0.412 0.412 0.727 1.0 O O28 1 0.591 0.591 0.271 1.0 O O29 1 0.656 0.656 0.781 1.0 O O30 1 0.353 0.353 0.213 1.0 [/CIF]

MgFe3Co2Sb(PO4)6

P1

triclinic

MgFe3Co2Sb(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(5) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. In the second Co site, Co(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. Sb(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form SbO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-49°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-49°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-49°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(1), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Co(1), one Sb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Co(1), one Sb(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom.

MgFe3Co2Sb(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(5) atom. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(13) bond length is 2.12 Å. The Mg(1)-O(16) bond length is 2.11 Å. The Mg(1)-O(2) bond length is 2.04 Å. The Mg(1)-O(3) bond length is 2.04 Å. The Mg(1)-O(5) bond length is 2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. The Fe(1)-O(10) bond length is 2.08 Å. The Fe(1)-O(22) bond length is 1.96 Å. The Fe(1)-O(23) bond length is 1.95 Å. The Fe(1)-O(24) bond length is 1.96 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(8) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Fe(2)-O(12) bond length is 1.94 Å. The Fe(2)-O(14) bond length is 2.09 Å. The Fe(2)-O(20) bond length is 1.94 Å. The Fe(2)-O(4) bond length is 2.12 Å. The Fe(2)-O(7) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 1.94 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. The Fe(3)-O(1) bond length is 2.25 Å. The Fe(3)-O(15) bond length is 2.06 Å. The Fe(3)-O(17) bond length is 2.07 Å. The Fe(3)-O(19) bond length is 2.08 Å. The Fe(3)-O(2) bond length is 2.25 Å. The Fe(3)-O(3) bond length is 2.22 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. The Co(1)-O(11) bond length is 2.31 Å. The Co(1)-O(14) bond length is 2.12 Å. The Co(1)-O(18) bond length is 2.34 Å. The Co(1)-O(21) bond length is 2.39 Å. The Co(1)-O(4) bond length is 2.08 Å. The Co(1)-O(7) bond length is 2.07 Å. In the second Co site, Co(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. The Co(2)-O(10) bond length is 2.18 Å. The Co(2)-O(15) bond length is 2.31 Å. The Co(2)-O(17) bond length is 2.26 Å. The Co(2)-O(19) bond length is 2.23 Å. The Co(2)-O(6) bond length is 2.17 Å. The Co(2)-O(8) bond length is 2.18 Å. Sb(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form SbO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Sb(1)-O(11) bond length is 2.07 Å. The Sb(1)-O(13) bond length is 2.22 Å. The Sb(1)-O(16) bond length is 2.23 Å. The Sb(1)-O(18) bond length is 2.07 Å. The Sb(1)-O(21) bond length is 2.06 Å. The Sb(1)-O(5) bond length is 2.25 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-49°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-49°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(13) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-49°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(14) bond length is 1.55 Å. The P(3)-O(16) bond length is 1.58 Å. The P(3)-O(2) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. The P(4)-O(11) bond length is 1.63 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(23) bond length is 1.52 Å. The P(4)-O(9) bond length is 1.52 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-54°. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.55 Å. The P(5)-O(18) bond length is 1.63 Å. The P(5)-O(24) bond length is 1.52 Å. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. The P(6)-O(19) bond length is 1.55 Å. The P(6)-O(20) bond length is 1.52 Å. The P(6)-O(21) bond length is 1.62 Å. The P(6)-O(22) bond length is 1.52 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(1), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Co(1), one Sb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Co(1), one Sb(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom.

[CIF] data_MgFe3Co2Sb(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.803 _cell_length_b 8.711 _cell_length_c 8.721 _cell_angle_alpha 60.060 _cell_angle_beta 60.773 _cell_angle_gamma 60.579 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe3Co2Sb(PO4)6 _chemical_formula_sum 'Mg1 Fe3 Co2 Sb1 P6 O24' _cell_volume 477.875 _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 0.231 0.257 0.256 1.0 Fe Fe1 1 0.059 0.647 0.647 1.0 Fe Fe2 1 0.449 0.849 0.850 1.0 Fe Fe3 1 0.877 0.374 0.375 1.0 Co Co4 1 0.043 0.991 0.984 1.0 Co Co5 1 0.479 0.508 0.509 1.0 Sb Sb6 1 0.620 0.126 0.126 1.0 P P7 1 0.246 0.253 0.554 1.0 P P8 1 0.244 0.948 0.253 1.0 P P9 1 0.244 0.556 0.948 1.0 P P10 1 0.752 0.465 0.037 1.0 P P11 1 0.749 0.038 0.746 1.0 P P12 1 0.748 0.746 0.467 1.0 O O13 1 0.077 0.115 0.300 1.0 O O14 1 0.077 0.508 0.115 1.0 O O15 1 0.077 0.302 0.505 1.0 O O16 1 0.244 0.086 0.741 1.0 O O17 1 0.412 0.206 0.380 1.0 O O18 1 0.263 0.413 0.569 1.0 O O19 1 0.242 0.928 0.087 1.0 O O20 1 0.261 0.756 0.414 1.0 O O21 1 0.584 0.593 0.972 1.0 O O22 1 0.260 0.570 0.757 1.0 O O23 1 0.805 0.255 0.042 1.0 O O24 1 0.582 0.972 0.852 1.0 O O25 1 0.413 0.002 0.205 1.0 O O26 1 0.245 0.743 0.928 1.0 O O27 1 0.702 0.453 0.238 1.0 O O28 1 0.412 0.379 0.002 1.0 O O29 1 0.698 0.240 0.608 1.0 O O30 1 0.804 0.043 0.897 1.0 O O31 1 0.696 0.607 0.456 1.0 O O32 1 0.581 0.851 0.595 1.0 O O33 1 0.802 0.896 0.258 1.0 O O34 1 0.923 0.659 0.517 1.0 O O35 1 0.926 0.514 0.899 1.0 O O36 1 0.923 0.900 0.660 1.0 [/CIF]

Ba2CaAl2(Fe4O7)2

P1

triclinic

Ba2CaAl2(Fe4O7)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(10), one O(12), one O(14), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Ca(1) is bonded to one O(10), one O(11), one O(13), one O(3), and one O(6) atom to form distorted CaO5 square pyramids that share a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, an edgeedge with one Al(2)O6 octahedra, an edgeedge with one Fe(3)O4 tetrahedra, and an edgeedge with one Al(1)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(14), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), and one O(7) atom to form distorted FeO4 tetrahedra that share a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(3), and one O(7) atom to form FeO4 tetrahedra that share a cornercorner with one Al(2)O6 octahedra, a cornercorner with one Ca(1)O5 square pyramid, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, a cornercorner with one Al(1)O5 trigonal bipyramid, and an edgeedge with one Ca(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 58°. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(4), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-52°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(5), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-49°. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(6), and one O(7) atom. In the seventh Fe site, Fe(7) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with three equivalent Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids, a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(2)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, and a cornercorner with one Fe(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(2)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, a cornercorner with one Fe(5)O4 tetrahedra, and corners with three equivalent Al(1)O5 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(13), one O(4), and one O(5) atom to form distorted AlO5 trigonal bipyramids that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(8)O4 tetrahedra, and an edgeedge with one Ca(1)O5 square pyramid. In the second Al site, Al(2) is bonded to one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom to form AlO6 octahedra that share a cornercorner with one Fe(2)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra, and an edgeedge with one Ca(1)O5 square pyramid. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(1), one Fe(8), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(7), and one Al(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Fe(3), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share a cornercorner with one O(7)Fe4 tetrahedra, a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids, an edgeedge with one O(9)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(6)BaCaAlFe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(4), one Fe(8), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(5), one Fe(8), and one Al(1) atom. In the sixth O site, O(6) is bonded to one Ba(1), one Ca(1), one Fe(6), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share a cornercorner with one O(7)Fe4 tetrahedra, a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids, an edgeedge with one O(12)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(3)BaCaAlFe2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(7) atom to form OFe4 tetrahedra that share a cornercorner with one O(3)BaCaAlFe2 trigonal bipyramid, a cornercorner with one O(6)BaCaAlFe2 trigonal bipyramid, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids, and corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(2), one Fe(4), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(6)BaCaAlFe2 trigonal bipyramids, an edgeedge with one O(3)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(12)Ba2AlFe2 trigonal bipyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ba(2), one Ca(1), one Fe(3), and one Fe(6) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(6), and one Al(1) atom. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(2), one Fe(1), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(3)BaCaAlFe2 trigonal bipyramids, an edgeedge with one O(6)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(3), and one Al(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(4), and one Al(2) atom.

Ba2CaAl2(Fe4O7)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(6), and one O(9) atom. The Ba(1)-O(12) bond length is 2.61 Å. The Ba(1)-O(3) bond length is 2.73 Å. The Ba(1)-O(6) bond length is 2.62 Å. The Ba(1)-O(9) bond length is 2.62 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(10), one O(12), one O(14), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. The Ba(2)-O(10) bond length is 2.57 Å. The Ba(2)-O(12) bond length is 2.79 Å. The Ba(2)-O(14) bond length is 2.89 Å. The Ba(2)-O(9) bond length is 2.78 Å. There is one shorter (3.08 Å) and one longer (3.36 Å) Ba(2)-O(1) bond length. There is one shorter (3.09 Å) and one longer (3.43 Å) Ba(2)-O(4) bond length. There is one shorter (3.07 Å) and one longer (3.36 Å) Ba(2)-O(5) bond length. Ca(1) is bonded to one O(10), one O(11), one O(13), one O(3), and one O(6) atom to form distorted CaO5 square pyramids that share a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra, an edgeedge with one Al(2)O6 octahedra, an edgeedge with one Fe(3)O4 tetrahedra, and an edgeedge with one Al(1)O5 trigonal bipyramid. The Ca(1)-O(10) bond length is 2.15 Å. The Ca(1)-O(11) bond length is 2.39 Å. The Ca(1)-O(13) bond length is 2.38 Å. The Ca(1)-O(3) bond length is 2.35 Å. The Ca(1)-O(6) bond length is 2.28 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(14), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(1)-O(1) bond length is 2.07 Å. The Fe(1)-O(12) bond length is 2.04 Å. The Fe(1)-O(14) bond length is 2.04 Å. The Fe(1)-O(8) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), and one O(7) atom to form distorted FeO4 tetrahedra that share a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. The Fe(2)-O(11) bond length is 1.99 Å. The Fe(2)-O(13) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 2.12 Å. The Fe(2)-O(7) bond length is 2.02 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(3), and one O(7) atom to form FeO4 tetrahedra that share a cornercorner with one Al(2)O6 octahedra, a cornercorner with one Ca(1)O5 square pyramid, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, a cornercorner with one Al(1)O5 trigonal bipyramid, and an edgeedge with one Ca(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 58°. The Fe(3)-O(10) bond length is 2.00 Å. The Fe(3)-O(13) bond length is 1.99 Å. The Fe(3)-O(3) bond length is 2.14 Å. The Fe(3)-O(7) bond length is 2.01 Å. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(4), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(4)-O(14) bond length is 2.05 Å. The Fe(4)-O(4) bond length is 2.05 Å. The Fe(4)-O(8) bond length is 2.01 Å. The Fe(4)-O(9) bond length is 2.05 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(5), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, a cornercorner with one Fe(7)O4 tetrahedra, a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-49°. The Fe(5)-O(12) bond length is 2.12 Å. The Fe(5)-O(5) bond length is 1.98 Å. The Fe(5)-O(8) bond length is 1.97 Å. The Fe(5)-O(9) bond length is 2.12 Å. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(6), and one O(7) atom. The Fe(6)-O(10) bond length is 2.00 Å. The Fe(6)-O(11) bond length is 1.97 Å. The Fe(6)-O(6) bond length is 2.40 Å. The Fe(6)-O(7) bond length is 1.96 Å. In the seventh Fe site, Fe(7) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with three equivalent Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids, a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(2)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, and a cornercorner with one Fe(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. The Fe(7)-O(2) bond length is 2.00 Å. The Fe(7)-O(3) bond length is 2.18 Å. The Fe(7)-O(6) bond length is 2.09 Å. The Fe(7)-O(8) bond length is 2.04 Å. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(2)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, a cornercorner with one Fe(5)O4 tetrahedra, and corners with three equivalent Al(1)O5 trigonal bipyramids. The Fe(8)-O(1) bond length is 2.00 Å. The Fe(8)-O(4) bond length is 2.01 Å. The Fe(8)-O(5) bond length is 2.27 Å. The Fe(8)-O(7) bond length is 2.08 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(13), one O(4), and one O(5) atom to form distorted AlO5 trigonal bipyramids that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, a cornercorner with one Fe(4)O4 tetrahedra, a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(8)O4 tetrahedra, and an edgeedge with one Ca(1)O5 square pyramid. The Al(1)-O(1) bond length is 1.90 Å. The Al(1)-O(11) bond length is 1.97 Å. The Al(1)-O(13) bond length is 2.03 Å. The Al(1)-O(4) bond length is 1.88 Å. The Al(1)-O(5) bond length is 1.85 Å. In the second Al site, Al(2) is bonded to one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom to form AlO6 octahedra that share a cornercorner with one Fe(2)O4 tetrahedra, a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra, and an edgeedge with one Ca(1)O5 square pyramid. The Al(2)-O(12) bond length is 2.03 Å. The Al(2)-O(14) bond length is 2.00 Å. The Al(2)-O(2) bond length is 2.04 Å. The Al(2)-O(3) bond length is 2.04 Å. The Al(2)-O(6) bond length is 2.04 Å. The Al(2)-O(9) bond length is 2.09 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(1), one Fe(8), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(7), and one Al(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Fe(3), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share a cornercorner with one O(7)Fe4 tetrahedra, a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids, an edgeedge with one O(9)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(6)BaCaAlFe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(4), one Fe(8), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(5), one Fe(8), and one Al(1) atom. In the sixth O site, O(6) is bonded to one Ba(1), one Ca(1), one Fe(6), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share a cornercorner with one O(7)Fe4 tetrahedra, a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids, an edgeedge with one O(12)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(3)BaCaAlFe2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(7) atom to form OFe4 tetrahedra that share a cornercorner with one O(3)BaCaAlFe2 trigonal bipyramid, a cornercorner with one O(6)BaCaAlFe2 trigonal bipyramid, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids, and corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(2), one Fe(4), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(6)BaCaAlFe2 trigonal bipyramids, an edgeedge with one O(3)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(12)Ba2AlFe2 trigonal bipyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ba(2), one Ca(1), one Fe(3), and one Fe(6) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(6), and one Al(1) atom. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(2), one Fe(1), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(3)BaCaAlFe2 trigonal bipyramids, an edgeedge with one O(6)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(3), and one Al(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(4), and one Al(2) atom.

[CIF] data_Ba2CaAl2(Fe4O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.473 _cell_length_b 6.271 _cell_length_c 10.063 _cell_angle_alpha 89.619 _cell_angle_beta 88.733 _cell_angle_gamma 119.708 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CaAl2(Fe4O7)2 _chemical_formula_sum 'Ba2 Ca1 Al2 Fe8 O14' _cell_volume 354.646 _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 Ba Ba0 1 0.520 0.261 0.442 1.0 Ba Ba1 1 0.292 0.648 0.032 1.0 Ca Ca2 1 0.933 0.480 0.629 1.0 Al Al3 1 0.659 0.324 0.899 1.0 Al Al4 1 0.296 0.652 0.378 1.0 Fe Fe5 1 0.795 0.155 0.203 1.0 Fe Fe6 1 0.695 0.848 0.690 1.0 Fe Fe7 1 0.283 0.370 0.699 1.0 Fe Fe8 1 0.794 0.636 0.198 1.0 Fe Fe9 1 0.298 0.149 0.163 1.0 Fe Fe10 1 0.294 0.936 0.722 1.0 Fe Fe11 1 0.945 0.965 0.455 1.0 Fe Fe12 1 0.952 0.974 0.942 1.0 O O13 1 0.809 0.179 0.997 1.0 O O14 1 0.592 0.804 0.489 1.0 O O15 1 0.158 0.352 0.502 1.0 O O16 1 0.805 0.618 0.994 1.0 O O17 1 0.350 0.155 0.968 1.0 O O18 1 0.165 0.820 0.499 1.0 O O19 1 0.041 0.017 0.740 1.0 O O20 1 0.981 0.988 0.252 1.0 O O21 1 0.443 0.497 0.252 1.0 O O22 1 0.184 0.592 0.786 1.0 O O23 1 0.641 0.120 0.747 1.0 O O24 1 0.443 0.948 0.253 1.0 O O25 1 0.624 0.510 0.745 1.0 O O26 1 1.000 0.501 0.273 1.0 [/CIF]

V4Ru

Fmmm

orthorhombic

V4Ru crystallizes in the orthorhombic Fmmm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to two equivalent V(2) and two equivalent Ru(1) atoms. In the second V site, V(2) is bonded in a distorted body-centered cubic geometry to two equivalent V(1) and six equivalent V(2) atoms. Ru(1) is bonded in a 4-coordinate geometry to four equivalent V(1) atoms.

V4Ru crystallizes in the orthorhombic Fmmm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to two equivalent V(2) and two equivalent Ru(1) atoms. Both V(1)-V(2) bond lengths are 2.53 Å. Both V(1)-Ru(1) bond lengths are 2.55 Å. In the second V site, V(2) is bonded in a distorted body-centered cubic geometry to two equivalent V(1) and six equivalent V(2) atoms. There are two shorter (2.54 Å) and four longer (2.66 Å) V(2)-V(2) bond lengths. Ru(1) is bonded in a 4-coordinate geometry to four equivalent V(1) atoms.

[CIF] data_V4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.490 _cell_length_b 10.366 _cell_length_c 2.663 _cell_angle_alpha 85.311 _cell_angle_beta 80.031 _cell_angle_gamma 14.658 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4Ru _chemical_formula_sum 'V4 Ru1' _cell_volume 67.775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.399 0.399 0.601 1.0 V V1 1 0.800 0.800 0.200 1.0 V V2 1 0.200 0.200 0.800 1.0 V V3 1 0.601 0.601 0.399 1.0 Ru Ru4 1 0.000 0.000 0.000 1.0 [/CIF]

ScPtGe

Pnma

orthorhombic

ScPtGe crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 12-coordinate geometry to six equivalent Pt(1) and six equivalent Ge(1) atoms. Pt(1) is bonded in a 10-coordinate geometry to six equivalent Sc(1) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 10-coordinate geometry to six equivalent Sc(1) and four equivalent Pt(1) atoms.

ScPtGe crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 12-coordinate geometry to six equivalent Pt(1) and six equivalent Ge(1) atoms. There are a spread of Sc(1)-Pt(1) bond distances ranging from 2.89-3.13 Å. There are a spread of Sc(1)-Ge(1) bond distances ranging from 2.91-3.16 Å. Pt(1) is bonded in a 10-coordinate geometry to six equivalent Sc(1) and four equivalent Ge(1) atoms. There are a spread of Pt(1)-Ge(1) bond distances ranging from 2.48-2.66 Å. Ge(1) is bonded in a 10-coordinate geometry to six equivalent Sc(1) and four equivalent Pt(1) atoms.

[CIF] data_ScGePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.230 _cell_length_b 6.640 _cell_length_c 7.434 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGePt _chemical_formula_sum 'Sc4 Ge4 Pt4' _cell_volume 208.783 _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 Sc Sc0 1 0.250 0.999 0.295 1.0 Sc Sc1 1 0.250 0.499 0.205 1.0 Sc Sc2 1 0.750 0.001 0.705 1.0 Sc Sc3 1 0.750 0.501 0.795 1.0 Ge Ge4 1 0.250 0.304 0.593 1.0 Ge Ge5 1 0.250 0.804 0.907 1.0 Ge Ge6 1 0.750 0.696 0.407 1.0 Ge Ge7 1 0.750 0.196 0.093 1.0 Pt Pt8 1 0.250 0.205 0.917 1.0 Pt Pt9 1 0.250 0.705 0.583 1.0 Pt Pt10 1 0.750 0.795 0.083 1.0 Pt Pt11 1 0.750 0.295 0.417 1.0 [/CIF]

WCoTl

F-43m

cubic

WCoTl is half-Heusler structured and crystallizes in the cubic F-43m space group. W(1) is bonded in a body-centered cubic geometry to four equivalent Co(1) and four equivalent Tl(1) atoms. Co(1) is bonded to four equivalent W(1) and six equivalent Tl(1) atoms to form distorted CoTl6W4 tetrahedra that share corners with four equivalent Tl(1)Co6W4 tetrahedra, corners with six equivalent Co(1)Tl6W4 tetrahedra, edges with six equivalent Tl(1)Co6W4 tetrahedra, and faces with twelve equivalent Co(1)Tl6W4 tetrahedra. Tl(1) is bonded to four equivalent W(1) and six equivalent Co(1) atoms to form distorted TlCo6W4 tetrahedra that share corners with four equivalent Co(1)Tl6W4 tetrahedra, corners with six equivalent Tl(1)Co6W4 tetrahedra, edges with six equivalent Co(1)Tl6W4 tetrahedra, and faces with twelve equivalent Tl(1)Co6W4 tetrahedra.

WCoTl is half-Heusler structured and crystallizes in the cubic F-43m space group. W(1) is bonded in a body-centered cubic geometry to four equivalent Co(1) and four equivalent Tl(1) atoms. All W(1)-Co(1) bond lengths are 2.69 Å. All W(1)-Tl(1) bond lengths are 2.69 Å. Co(1) is bonded to four equivalent W(1) and six equivalent Tl(1) atoms to form distorted CoTl6W4 tetrahedra that share corners with four equivalent Tl(1)Co6W4 tetrahedra, corners with six equivalent Co(1)Tl6W4 tetrahedra, edges with six equivalent Tl(1)Co6W4 tetrahedra, and faces with twelve equivalent Co(1)Tl6W4 tetrahedra. All Co(1)-Tl(1) bond lengths are 3.10 Å. Tl(1) is bonded to four equivalent W(1) and six equivalent Co(1) atoms to form distorted TlCo6W4 tetrahedra that share corners with four equivalent Co(1)Tl6W4 tetrahedra, corners with six equivalent Tl(1)Co6W4 tetrahedra, edges with six equivalent Co(1)Tl6W4 tetrahedra, and faces with twelve equivalent Tl(1)Co6W4 tetrahedra.

[CIF] data_TlCoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.387 _cell_length_b 4.387 _cell_length_c 4.387 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCoW _chemical_formula_sum 'Tl1 Co1 W1' _cell_volume 59.706 _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 Tl Tl0 1 0.500 0.500 0.500 1.0 Co Co1 1 0.000 0.000 0.000 1.0 W W2 1 0.250 0.250 0.250 1.0 [/CIF]

YbV4O8

P2_1

monoclinic

YbV4O8 crystallizes in the monoclinic P2_1 space group. Yb(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent V(4)O4 tetrahedra and corners with two equivalent V(1)O5 trigonal bipyramids. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), and two equivalent O(4) atoms. In the third V site, V(3) is bonded to one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent V(4)O4 tetrahedra and corners with two equivalent V(3)O5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form corner-sharing VO4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Yb(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Yb(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded to one Yb(1), one V(3), and two equivalent V(2) atoms to form OYbV3 tetrahedra that share corners with two equivalent O(4)YbV3 tetrahedra, corners with two equivalent O(6)Yb2V3 trigonal bipyramids, and an edgeedge with one O(6)Yb2V3 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to two equivalent Yb(1), one V(4), and two equivalent V(3) atoms to form distorted OYb2V3 trigonal bipyramids that share corners with two equivalent O(4)YbV3 tetrahedra, an edgeedge with one O(4)YbV3 tetrahedra, and edges with two equivalent O(6)Yb2V3 trigonal bipyramids. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Yb(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom.

YbV4O8 crystallizes in the monoclinic P2_1 space group. Yb(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The Yb(1)-O(2) bond length is 2.31 Å. The Yb(1)-O(3) bond length is 2.34 Å. The Yb(1)-O(4) bond length is 2.24 Å. The Yb(1)-O(5) bond length is 2.28 Å. The Yb(1)-O(7) bond length is 2.34 Å. There is one shorter (2.31 Å) and one longer (2.52 Å) Yb(1)-O(6) bond length. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent V(4)O4 tetrahedra and corners with two equivalent V(1)O5 trigonal bipyramids. The V(1)-O(5) bond length is 1.84 Å. The V(1)-O(7) bond length is 2.37 Å. The V(1)-O(8) bond length is 1.82 Å. There is one shorter (1.87 Å) and one longer (1.91 Å) V(1)-O(1) bond length. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), and two equivalent O(4) atoms. The V(2)-O(1) bond length is 2.41 Å. The V(2)-O(2) bond length is 1.86 Å. The V(2)-O(5) bond length is 1.95 Å. There is one shorter (1.98 Å) and one longer (2.25 Å) V(2)-O(4) bond length. In the third V site, V(3) is bonded to one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent V(4)O4 tetrahedra and corners with two equivalent V(3)O5 trigonal bipyramids. The V(3)-O(2) bond length is 1.90 Å. The V(3)-O(3) bond length is 1.93 Å. The V(3)-O(4) bond length is 2.02 Å. There is one shorter (2.10 Å) and one longer (2.22 Å) V(3)-O(6) bond length. In the fourth V site, V(4) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form corner-sharing VO4 tetrahedra. The V(4)-O(3) bond length is 1.84 Å. The V(4)-O(6) bond length is 1.93 Å. The V(4)-O(7) bond length is 1.74 Å. The V(4)-O(8) bond length is 1.84 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Yb(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Yb(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded to one Yb(1), one V(3), and two equivalent V(2) atoms to form OYbV3 tetrahedra that share corners with two equivalent O(4)YbV3 tetrahedra, corners with two equivalent O(6)Yb2V3 trigonal bipyramids, and an edgeedge with one O(6)Yb2V3 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to two equivalent Yb(1), one V(4), and two equivalent V(3) atoms to form distorted OYb2V3 trigonal bipyramids that share corners with two equivalent O(4)YbV3 tetrahedra, an edgeedge with one O(4)YbV3 tetrahedra, and edges with two equivalent O(6)Yb2V3 trigonal bipyramids. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Yb(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom.

[CIF] data_YbV4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.050 _cell_length_b 8.181 _cell_length_c 8.171 _cell_angle_alpha 85.997 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbV4O8 _chemical_formula_sum 'Yb2 V8 O16' _cell_volume 336.770 _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 0.373 0.308 0.379 1.0 Yb Yb1 1 0.873 0.692 0.621 1.0 V V2 1 0.377 0.134 0.046 1.0 V V3 1 0.384 0.995 0.647 1.0 V V4 1 0.380 0.674 0.401 1.0 V V5 1 0.337 0.499 0.801 1.0 V V6 1 0.837 0.501 0.199 1.0 V V7 1 0.880 0.326 0.599 1.0 V V8 1 0.884 0.005 0.353 1.0 V V9 1 0.877 0.866 0.954 1.0 O O10 1 0.185 0.989 0.916 1.0 O O11 1 0.173 0.181 0.607 1.0 O O12 1 0.183 0.545 0.253 1.0 O O13 1 0.183 0.856 0.502 1.0 O O14 1 0.187 0.106 0.238 1.0 O O15 1 0.193 0.496 0.583 1.0 O O16 1 0.168 0.677 0.842 1.0 O O17 1 0.251 0.320 0.938 1.0 O O18 1 0.687 0.894 0.762 1.0 O O19 1 0.683 0.144 0.498 1.0 O O20 1 0.668 0.323 0.158 1.0 O O21 1 0.693 0.504 0.417 1.0 O O22 1 0.683 0.455 0.747 1.0 O O23 1 0.673 0.819 0.393 1.0 O O24 1 0.751 0.680 0.062 1.0 O O25 1 0.685 0.011 0.084 1.0 [/CIF]

Pb3(VO4)2

R-3m

trigonal

Pb3(VO4)2 crystallizes in the trigonal R-3m space group. V(1) is bonded in a tetrahedral geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one V(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one V(1), one Pb(1), and one Pb(2) atom.

Pb3(VO4)2 crystallizes in the trigonal R-3m space group. V(1) is bonded in a tetrahedral geometry to one O(1) and three equivalent O(2) atoms. The V(1)-O(1) bond length is 1.72 Å. All V(1)-O(2) bond lengths are 1.75 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. The Pb(1)-O(1) bond length is 2.41 Å. All Pb(1)-O(2) bond lengths are 2.67 Å. In the second Pb site, Pb(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. All Pb(2)-O(2) bond lengths are 2.64 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one V(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one V(1), one Pb(1), and one Pb(2) atom.

[CIF] data_V2Pb3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.546 _cell_length_b 7.546 _cell_length_c 7.546 _cell_angle_alpha 45.310 _cell_angle_beta 45.310 _cell_angle_gamma 45.310 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Pb3O8 _chemical_formula_sum 'V2 Pb3 O8' _cell_volume 197.797 _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 V V0 1 0.596 0.596 0.596 1.0 V V1 1 0.404 0.404 0.404 1.0 Pb Pb2 1 0.799 0.799 0.799 1.0 Pb Pb3 1 0.201 0.201 0.201 1.0 Pb Pb4 1 0.000 0.000 0.000 1.0 O O5 1 0.680 0.680 0.680 1.0 O O6 1 0.320 0.320 0.320 1.0 O O7 1 0.732 0.732 0.238 1.0 O O8 1 0.238 0.732 0.732 1.0 O O9 1 0.732 0.238 0.732 1.0 O O10 1 0.762 0.268 0.268 1.0 O O11 1 0.268 0.268 0.762 1.0 O O12 1 0.268 0.762 0.268 1.0 [/CIF]

Sr2PrGeO6

Fm-3m

cubic

Sr2PrGeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ge(1)O6 octahedra. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ge(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ge(1) is bonded to six equivalent O(1) atoms to form GeO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Pr(1), and one Ge(1) atom.

Sr2PrGeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ge(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.99 Å. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ge(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pr(1)-O(1) bond lengths are 2.31 Å. Ge(1) is bonded to six equivalent O(1) atoms to form GeO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ge(1)-O(1) bond lengths are 1.90 Å. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Pr(1), and one Ge(1) atom.

[CIF] data_Sr2PrGeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.957 _cell_length_b 5.957 _cell_length_c 5.957 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2PrGeO6 _chemical_formula_sum 'Sr2 Pr1 Ge1 O6' _cell_volume 149.449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Pr Pr2 1 0.500 0.500 0.500 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 O O4 1 0.774 0.226 0.226 1.0 O O5 1 0.226 0.774 0.774 1.0 O O6 1 0.774 0.226 0.774 1.0 O O7 1 0.226 0.774 0.226 1.0 O O8 1 0.774 0.774 0.226 1.0 O O9 1 0.226 0.226 0.774 1.0 [/CIF]

Mn8O13F3

P1

triclinic

Mn8O13F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(13), one O(2), one O(3), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(2), one O(4), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the sixth Mn site, Mn(6) is bonded to one O(6), one O(7), one O(8), one O(9), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(11), one O(12), one O(13), one O(8), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(12), one O(9), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(7)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) 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(4) 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(3), one Mn(5), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(7) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(1), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(7) atom. There are three 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(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(8) atom.

Mn8O13F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(13), one O(2), one O(3), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Mn(1)-O(1) bond length is 1.98 Å. The Mn(1)-O(11) bond length is 1.94 Å. The Mn(1)-O(13) bond length is 1.99 Å. The Mn(1)-O(2) bond length is 1.96 Å. The Mn(1)-O(3) bond length is 1.91 Å. The Mn(1)-F(3) bond length is 2.08 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(2), one O(4), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(12) bond length is 2.03 Å. The Mn(2)-O(13) bond length is 1.95 Å. The Mn(2)-O(2) bond length is 1.89 Å. The Mn(2)-O(4) bond length is 2.00 Å. The Mn(2)-F(3) bond length is 1.99 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Mn(3)-O(1) bond length is 1.99 Å. The Mn(3)-O(3) bond length is 1.91 Å. The Mn(3)-O(4) bond length is 1.96 Å. The Mn(3)-O(5) bond length is 1.97 Å. The Mn(3)-O(6) bond length is 2.01 Å. The Mn(3)-F(1) bond length is 2.07 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Mn(4)-O(2) bond length is 1.94 Å. The Mn(4)-O(3) bond length is 1.97 Å. The Mn(4)-O(4) bond length is 1.97 Å. The Mn(4)-O(5) bond length is 1.96 Å. The Mn(4)-O(7) bond length is 1.97 Å. The Mn(4)-F(1) bond length is 2.15 Å. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Mn(5)-O(10) bond length is 1.98 Å. The Mn(5)-O(5) bond length is 1.99 Å. The Mn(5)-O(6) bond length is 1.96 Å. The Mn(5)-O(7) bond length is 1.93 Å. The Mn(5)-O(8) bond length is 1.96 Å. The Mn(5)-O(9) bond length is 1.93 Å. In the sixth Mn site, Mn(6) is bonded to one O(6), one O(7), one O(8), one O(9), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(8)O4F2 octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(7)O5F octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Mn(6)-O(6) bond length is 1.93 Å. The Mn(6)-O(7) bond length is 1.87 Å. The Mn(6)-O(8) bond length is 1.93 Å. The Mn(6)-O(9) bond length is 1.87 Å. The Mn(6)-F(1) bond length is 1.99 Å. The Mn(6)-F(2) bond length is 1.98 Å. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(11), one O(12), one O(13), one O(8), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Mn(7)-O(10) bond length is 1.95 Å. The Mn(7)-O(11) bond length is 1.89 Å. The Mn(7)-O(12) bond length is 1.97 Å. The Mn(7)-O(13) bond length is 1.99 Å. The Mn(7)-O(8) bond length is 2.07 Å. The Mn(7)-F(2) bond length is 2.04 Å. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(12), one O(9), one F(2), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(6)O4F2 octahedra, corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(7)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Mn(8)-O(10) bond length is 1.97 Å. The Mn(8)-O(11) bond length is 1.96 Å. The Mn(8)-O(12) bond length is 1.96 Å. The Mn(8)-O(9) bond length is 1.95 Å. The Mn(8)-F(2) bond length is 2.17 Å. The Mn(8)-F(3) bond length is 2.09 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) 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(4) 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(3), one Mn(5), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(7) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(1), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(7) atom. There are three 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(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(8) atom.

[CIF] data_Mn8O13F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.005 _cell_length_b 5.537 _cell_length_c 9.017 _cell_angle_alpha 89.247 _cell_angle_beta 89.504 _cell_angle_gamma 89.681 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn8O13F3 _chemical_formula_sum 'Mn8 O13 F3' _cell_volume 249.854 _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 0.749 0.171 0.005 1.0 Mn Mn1 1 0.265 0.860 0.005 1.0 Mn Mn2 1 0.263 0.356 0.247 1.0 Mn Mn3 1 0.747 0.665 0.247 1.0 Mn Mn4 1 0.248 0.851 0.499 1.0 Mn Mn5 1 0.747 0.116 0.499 1.0 Mn Mn6 1 0.233 0.354 0.755 1.0 Mn Mn7 1 0.746 0.653 0.746 1.0 O O8 1 0.085 0.119 0.117 1.0 O O9 1 0.586 0.897 0.111 1.0 O O10 1 0.588 0.398 0.137 1.0 O O11 1 0.084 0.617 0.137 1.0 O O12 1 0.424 0.611 0.368 1.0 O O13 1 0.424 0.105 0.383 1.0 O O14 1 0.925 0.886 0.385 1.0 O O15 1 0.068 0.101 0.617 1.0 O O16 1 0.570 0.881 0.613 1.0 O O17 1 0.075 0.605 0.629 1.0 O O18 1 0.912 0.393 0.864 1.0 O O19 1 0.416 0.613 0.862 1.0 O O20 1 0.425 0.117 0.885 1.0 F F21 1 0.918 0.373 0.374 1.0 F F22 1 0.567 0.361 0.625 1.0 F F23 1 0.934 0.896 0.887 1.0 [/CIF]

Y4CuTe8

Pc

monoclinic

Y4CuTe8 crystallizes in the monoclinic Pc space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), and two equivalent Te(8) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), and two equivalent Te(7) atoms. In the third Y site, Y(3) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(2), one Te(5), one Te(6), one Te(7), one Te(8), and two equivalent Te(4) atoms. In the fourth Y site, Y(4) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(2), one Te(5), one Te(6), one Te(7), one Te(8), and two equivalent Te(3) atoms. Cu(1) is bonded in a 7-coordinate geometry to one Y(1), one Y(3), one Y(4), one Te(2), one Te(4), one Te(7), and one Te(8) atom. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), and two equivalent Te(2) atoms. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), one Cu(1), and two equivalent Te(1) atoms. In the third Te site, Te(3) is bonded to one Y(1), one Y(2), and two equivalent Y(4) atoms to form distorted TeY4 trigonal pyramids that share corners with two equivalent Te(4)Y4Cu trigonal bipyramids and corners with two equivalent Te(3)Y4 trigonal pyramids. In the fourth Te site, Te(4) is bonded to one Y(1), one Y(2), two equivalent Y(3), and one Cu(1) atom to form distorted TeY4Cu trigonal bipyramids that share corners with two equivalent Te(4)Y4Cu trigonal bipyramids and corners with two equivalent Te(3)Y4 trigonal pyramids. In the fifth Te site, Te(5) is bonded in a 6-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), and two equivalent Te(6) atoms. In the sixth Te site, Te(6) is bonded in a 6-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), and two equivalent Te(5) atoms. In the seventh Te site, Te(7) is bonded in a distorted pentagonal planar geometry to one Y(3), one Y(4), two equivalent Y(2), and one Cu(1) atom. In the eighth Te site, Te(8) is bonded in a distorted pentagonal planar geometry to one Y(3), one Y(4), two equivalent Y(1), and one Cu(1) atom.

Y4CuTe8 crystallizes in the monoclinic Pc space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), and two equivalent Te(8) atoms. The Y(1)-Cu(1) bond length is 3.20 Å. The Y(1)-Te(1) bond length is 3.31 Å. The Y(1)-Te(2) bond length is 3.33 Å. The Y(1)-Te(3) bond length is 3.01 Å. The Y(1)-Te(4) bond length is 3.11 Å. The Y(1)-Te(5) bond length is 3.31 Å. The Y(1)-Te(6) bond length is 3.26 Å. There is one shorter (3.21 Å) and one longer (3.28 Å) Y(1)-Te(8) bond length. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), one Te(5), one Te(6), and two equivalent Te(7) atoms. The Y(2)-Te(1) bond length is 3.29 Å. The Y(2)-Te(2) bond length is 3.34 Å. The Y(2)-Te(3) bond length is 3.05 Å. The Y(2)-Te(4) bond length is 3.06 Å. The Y(2)-Te(5) bond length is 3.26 Å. The Y(2)-Te(6) bond length is 3.29 Å. There is one shorter (3.19 Å) and one longer (3.24 Å) Y(2)-Te(7) bond length. In the third Y site, Y(3) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(2), one Te(5), one Te(6), one Te(7), one Te(8), and two equivalent Te(4) atoms. The Y(3)-Cu(1) bond length is 3.19 Å. The Y(3)-Te(1) bond length is 3.23 Å. The Y(3)-Te(2) bond length is 3.27 Å. The Y(3)-Te(5) bond length is 3.24 Å. The Y(3)-Te(6) bond length is 3.23 Å. The Y(3)-Te(7) bond length is 3.14 Å. The Y(3)-Te(8) bond length is 3.06 Å. There is one shorter (3.22 Å) and one longer (3.26 Å) Y(3)-Te(4) bond length. In the fourth Y site, Y(4) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(2), one Te(5), one Te(6), one Te(7), one Te(8), and two equivalent Te(3) atoms. The Y(4)-Cu(1) bond length is 3.40 Å. The Y(4)-Te(1) bond length is 3.27 Å. The Y(4)-Te(2) bond length is 3.26 Å. The Y(4)-Te(5) bond length is 3.26 Å. The Y(4)-Te(6) bond length is 3.26 Å. The Y(4)-Te(7) bond length is 3.12 Å. The Y(4)-Te(8) bond length is 3.08 Å. There is one shorter (3.23 Å) and one longer (3.26 Å) Y(4)-Te(3) bond length. Cu(1) is bonded in a 7-coordinate geometry to one Y(1), one Y(3), one Y(4), one Te(2), one Te(4), one Te(7), and one Te(8) atom. The Cu(1)-Te(2) bond length is 2.63 Å. The Cu(1)-Te(4) bond length is 2.66 Å. The Cu(1)-Te(7) bond length is 2.60 Å. The Cu(1)-Te(8) bond length is 2.76 Å. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), and two equivalent Te(2) atoms. There is one shorter (3.02 Å) and one longer (3.08 Å) Te(1)-Te(2) bond length. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), one Cu(1), and two equivalent Te(1) atoms. In the third Te site, Te(3) is bonded to one Y(1), one Y(2), and two equivalent Y(4) atoms to form distorted TeY4 trigonal pyramids that share corners with two equivalent Te(4)Y4Cu trigonal bipyramids and corners with two equivalent Te(3)Y4 trigonal pyramids. In the fourth Te site, Te(4) is bonded to one Y(1), one Y(2), two equivalent Y(3), and one Cu(1) atom to form distorted TeY4Cu trigonal bipyramids that share corners with two equivalent Te(4)Y4Cu trigonal bipyramids and corners with two equivalent Te(3)Y4 trigonal pyramids. In the fifth Te site, Te(5) is bonded in a 6-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), and two equivalent Te(6) atoms. There is one shorter (3.02 Å) and one longer (3.08 Å) Te(5)-Te(6) bond length. In the sixth Te site, Te(6) is bonded in a 6-coordinate geometry to one Y(1), one Y(2), one Y(3), one Y(4), and two equivalent Te(5) atoms. In the seventh Te site, Te(7) is bonded in a distorted pentagonal planar geometry to one Y(3), one Y(4), two equivalent Y(2), and one Cu(1) atom. In the eighth Te site, Te(8) is bonded in a distorted pentagonal planar geometry to one Y(3), one Y(4), two equivalent Y(1), and one Cu(1) atom.

[CIF] data_Y4CuTe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.102 _cell_length_b 11.223 _cell_length_c 15.400 _cell_angle_alpha 46.975 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4CuTe8 _chemical_formula_sum 'Y8 Cu2 Te16' _cell_volume 771.075 _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 0.001 0.932 0.658 1.0 Y Y1 1 0.999 0.932 0.158 1.0 Y Y2 1 0.002 0.440 0.153 1.0 Y Y3 1 0.998 0.440 0.653 1.0 Y Y4 1 0.502 0.061 0.848 1.0 Y Y5 1 0.494 0.564 0.338 1.0 Y Y6 1 0.498 0.061 0.348 1.0 Y Y7 1 0.506 0.564 0.838 1.0 Cu Cu8 1 0.697 0.213 0.598 1.0 Cu Cu9 1 0.303 0.213 0.098 1.0 Te Te10 1 0.245 0.249 0.409 1.0 Te Te11 1 0.250 0.252 0.910 1.0 Te Te12 1 0.996 0.588 0.397 1.0 Te Te13 1 0.004 0.588 0.897 1.0 Te Te14 1 0.999 0.086 0.767 1.0 Te Te15 1 0.001 0.086 0.267 1.0 Te Te16 1 0.750 0.252 0.410 1.0 Te Te17 1 0.745 0.747 0.088 1.0 Te Te18 1 0.755 0.249 0.909 1.0 Te Te19 1 0.751 0.754 0.585 1.0 Te Te20 1 0.498 0.419 0.097 1.0 Te Te21 1 0.495 0.913 0.739 1.0 Te Te22 1 0.502 0.419 0.597 1.0 Te Te23 1 0.505 0.913 0.239 1.0 Te Te24 1 0.249 0.754 0.085 1.0 Te Te25 1 0.255 0.747 0.588 1.0 [/CIF]

Li3Mn2P4HO14

P-1

triclinic

Li3Mn2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted corner-sharing PO4 tetrahedra. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one P(1) and one H(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom.

Li3Mn2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(3), and one O(6) atom. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(3) bond length is 1.69 Å. The Li(1)-O(6) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. Both Li(2)-O(1) bond lengths are 2.18 Å. Both Li(2)-O(7) bond lengths are 2.12 Å. Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. The Mn(1)-O(1) bond length is 2.15 Å. The Mn(1)-O(2) bond length is 2.35 Å. The Mn(1)-O(4) bond length is 2.28 Å. The Mn(1)-O(6) bond length is 1.88 Å. The Mn(1)-O(7) bond length is 2.43 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.44 Å. The P(1)-O(5) bond length is 1.83 Å. The P(1)-O(7) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted corner-sharing PO4 tetrahedra. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.31 Å. The P(2)-O(4) bond length is 1.91 Å. The P(2)-O(6) bond length is 1.66 Å. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. Both H(1)-O(5) bond lengths are 1.16 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one P(1) and one H(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom.

[CIF] data_Li3Mn2P4HO14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.139 _cell_length_b 5.267 _cell_length_c 12.603 _cell_angle_alpha 100.648 _cell_angle_beta 91.426 _cell_angle_gamma 117.838 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn2P4HO14 _chemical_formula_sum 'Li3 Mn2 P4 H1 O14' _cell_volume 294.044 _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 0.768 0.190 0.009 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.232 0.810 0.991 1.0 Mn Mn3 1 0.654 0.074 0.238 1.0 Mn Mn4 1 0.346 0.926 0.762 1.0 P P5 1 0.322 0.408 0.377 1.0 P P6 1 0.330 0.437 0.143 1.0 P P7 1 0.670 0.563 0.857 1.0 P P8 1 0.678 0.592 0.623 1.0 H H9 1 0.000 0.500 0.500 1.0 O O10 1 0.481 0.226 0.374 1.0 O O11 1 0.578 0.351 0.126 1.0 O O12 1 0.062 0.252 0.093 1.0 O O13 1 0.158 0.342 0.272 1.0 O O14 1 0.051 0.308 0.474 1.0 O O15 1 0.554 0.234 0.885 1.0 O O16 1 0.538 0.735 0.359 1.0 O O17 1 0.462 0.265 0.641 1.0 O O18 1 0.446 0.766 0.115 1.0 O O19 1 0.949 0.692 0.526 1.0 O O20 1 0.842 0.658 0.728 1.0 O O21 1 0.938 0.748 0.907 1.0 O O22 1 0.422 0.649 0.874 1.0 O O23 1 0.519 0.774 0.626 1.0 [/CIF]

CeSe2

I4/m

tetragonal

CeSe2 crystallizes in the tetragonal I4/m space group. Ce(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles range from 6-22°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted see-saw-like geometry to four equivalent Ce(1) atoms. In the second Se site, Se(2) is bonded in a linear geometry to two equivalent Ce(1) atoms.

CeSe2 crystallizes in the tetragonal I4/m space group. Ce(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles range from 6-22°. There is one shorter (2.70 Å) and one longer (2.72 Å) Ce(1)-Se(2) bond length. There are a spread of Ce(1)-Se(1) bond distances ranging from 2.91-3.05 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted see-saw-like geometry to four equivalent Ce(1) atoms. In the second Se site, Se(2) is bonded in a linear geometry to two equivalent Ce(1) atoms.

[CIF] data_CeSe2 _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 95.483 _cell_angle_beta 95.483 _cell_angle_gamma 143.989 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce4 Se8' _cell_volume 440.021 _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 Ce Ce0 1 0.013 0.308 0.321 1.0 Ce Ce1 1 0.987 0.692 0.679 1.0 Ce Ce2 1 0.692 0.013 0.705 1.0 Ce Ce3 1 0.308 0.987 0.295 1.0 Se Se4 1 0.149 0.507 0.655 1.0 Se Se5 1 0.851 0.493 0.345 1.0 Se Se6 1 0.493 0.149 0.642 1.0 Se Se7 1 0.507 0.851 0.358 1.0 Se Se8 1 0.169 0.154 0.323 1.0 Se Se9 1 0.831 0.846 0.677 1.0 Se Se10 1 0.846 0.169 0.015 1.0 Se Se11 1 0.154 0.831 0.985 1.0 [/CIF]

Rb2NaSbCl6

Fm-3m

cubic

Rb2NaSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Sb(1)Cl6 octahedra. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Sb(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent Cl(1) atoms to form SbCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Sb(1) atom.

Rb2NaSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Sb(1)Cl6 octahedra. All Rb(1)-Cl(1) bond lengths are 3.84 Å. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Sb(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Na(1)-Cl(1) bond lengths are 2.77 Å. Sb(1) is bonded to six equivalent Cl(1) atoms to form SbCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-Cl(1) bond lengths are 2.66 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Sb(1) atom.

[CIF] data_Rb2NaSbCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.671 _cell_length_b 7.671 _cell_length_c 7.671 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaSbCl6 _chemical_formula_sum 'Rb2 Na1 Sb1 Cl6' _cell_volume 319.148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Na Na2 1 0.500 0.500 0.500 1.0 Sb Sb3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.755 0.245 0.245 1.0 Cl Cl5 1 0.245 0.245 0.755 1.0 Cl Cl6 1 0.245 0.755 0.755 1.0 Cl Cl7 1 0.245 0.755 0.245 1.0 Cl Cl8 1 0.755 0.245 0.755 1.0 Cl Cl9 1 0.755 0.755 0.245 1.0 [/CIF]

Li7Mn2(CoO4)3

P-1

triclinic

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. 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 two equivalent Co(1)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the third Li site, Li(3) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Mn(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with four equivalent O(6)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(5), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with four equivalent O(2)Li5Mn octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with four equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(4), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with four equivalent O(4)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(4)Li3Co3 octahedra, and edges with four equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(3), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(5)Li3MnCo2 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), one Li(5), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The Li(1)-O(2) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.27 Å. There is one shorter (2.16 Å) and one longer (2.29 Å) Li(1)-O(1) bond length. There is one shorter (2.12 Å) and one longer (2.23 Å) Li(1)-O(6) bond length. 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 two equivalent Co(1)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Li(2)-O(1) bond lengths are 2.13 Å. There are two shorter (2.05 Å) and two longer (2.10 Å) Li(2)-O(2) bond lengths. In the third Li site, Li(3) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Li(3)-O(4) bond length is 2.12 Å. The Li(3)-O(6) bond length is 2.09 Å. There is one shorter (2.14 Å) and one longer (2.15 Å) Li(3)-O(3) bond length. There is one shorter (2.12 Å) and one longer (2.16 Å) Li(3)-O(5) bond length. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Li(4)-O(5) bond lengths are 2.18 Å. There are two shorter (2.13 Å) and two longer (2.14 Å) Li(4)-O(4) bond lengths. In the fifth Li site, Li(5) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Li(5)-O(6) bond lengths are 2.12 Å. There are two shorter (2.04 Å) and two longer (2.13 Å) Li(5)-O(2) bond lengths. Mn(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The Mn(1)-O(2) bond length is 1.81 Å. The Mn(1)-O(5) bond length is 2.12 Å. Both Mn(1)-O(1) bond lengths are 1.98 Å. Both Mn(1)-O(6) bond lengths are 1.94 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Co(1)-O(1) bond length is 2.07 Å. The Co(1)-O(4) bond length is 2.08 Å. There is one shorter (1.92 Å) and one longer (2.10 Å) Co(1)-O(3) bond length. There is one shorter (1.94 Å) and one longer (2.06 Å) Co(1)-O(5) bond length. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Co(2)-O(3) bond lengths are 2.08 Å. There are two shorter (1.94 Å) and two longer (2.08 Å) Co(2)-O(4) bond lengths. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with four equivalent O(6)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(5), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with four equivalent O(2)Li5Mn octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with four equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(4), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with four equivalent O(4)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(4)Li3Co3 octahedra, and edges with four equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(3), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(5)Li3MnCo2 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), one Li(5), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

[CIF] data_Li7Mn2(CoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.899 _cell_length_b 5.926 _cell_length_c 12.895 _cell_angle_alpha 76.862 _cell_angle_beta 89.015 _cell_angle_gamma 88.149 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn2(CoO4)3 _chemical_formula_sum 'Li7 Mn2 Co3 O12' _cell_volume 215.569 _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 0.998 0.179 0.654 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.502 0.334 0.834 1.0 Li Li3 1 0.000 0.500 0.000 1.0 Li Li4 1 0.498 0.666 0.166 1.0 Li Li5 1 0.002 0.821 0.346 1.0 Li Li6 1 0.500 0.500 0.500 1.0 Mn Mn7 1 0.995 0.667 0.658 1.0 Mn Mn8 1 0.005 0.333 0.342 1.0 Co Co9 1 0.510 0.168 0.167 1.0 Co Co10 1 0.000 0.000 0.000 1.0 Co Co11 1 0.490 0.832 0.833 1.0 O O12 1 0.482 0.888 0.669 1.0 O O13 1 0.003 0.744 0.514 1.0 O O14 1 0.016 0.066 0.835 1.0 O O15 1 0.516 0.234 0.002 1.0 O O16 1 0.024 0.397 0.174 1.0 O O17 1 0.492 0.555 0.332 1.0 O O18 1 0.508 0.445 0.668 1.0 O O19 1 0.997 0.256 0.486 1.0 O O20 1 0.976 0.603 0.826 1.0 O O21 1 0.484 0.766 0.998 1.0 O O22 1 0.984 0.934 0.165 1.0 O O23 1 0.518 0.112 0.331 1.0 [/CIF]

SrCaSmNbO6

F-43m

cubic

SrCaSmNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Sm(1) is bonded to six equivalent O(1) atoms to form SmO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Sm(1), and one Nb(1) atom.

SrCaSmNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 3.02 Å. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 3.02 Å. Sm(1) is bonded to six equivalent O(1) atoms to form SmO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sm(1)-O(1) bond lengths are 2.26 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Sm(1), and one Nb(1) atom.

[CIF] data_SrCaSmNbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.025 _cell_length_b 6.025 _cell_length_c 6.025 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaSmNbO6 _chemical_formula_sum 'Sr1 Ca1 Sm1 Nb1 O6' _cell_volume 154.665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Ca Ca1 1 0.750 0.750 0.750 1.0 Sm Sm2 1 0.500 0.500 0.500 1.0 Nb Nb3 1 0.000 0.000 0.000 1.0 O O4 1 0.765 0.235 0.235 1.0 O O5 1 0.235 0.765 0.765 1.0 O O6 1 0.765 0.235 0.765 1.0 O O7 1 0.235 0.765 0.235 1.0 O O8 1 0.765 0.765 0.235 1.0 O O9 1 0.235 0.235 0.765 1.0 [/CIF]

Li3CoCPO7

P2_1/c

monoclinic

Li3CoCPO7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Co(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Co(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O5 trigonal bipyramids and corners with three equivalent Co(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one P(1) atom. In the second O site, O(7) is bonded to one Li(2), one Li(3), one Co(1), and one P(1) atom to form corner-sharing OLi2CoP tetrahedra. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(5) is bonded to one Li(1), one Li(3), one Co(1), and one P(1) atom to form distorted corner-sharing OLi2CoP trigonal pyramids.

Li3CoCPO7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Li(1)-O(1) bond length is 1.89 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.09 Å. The Li(1)-O(5) bond length is 2.18 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Co(1)O5 trigonal bipyramids. The Li(2)-O(2) bond length is 2.50 Å. The Li(2)-O(3) bond length is 2.15 Å. The Li(2)-O(4) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.05 Å. The Li(2)-O(7) bond length is 2.23 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Li(3)-O(3) bond length is 2.21 Å. The Li(3)-O(4) bond length is 2.01 Å. The Li(3)-O(5) bond length is 2.04 Å. The Li(3)-O(6) bond length is 2.11 Å. The Li(3)-O(7) bond length is 2.06 Å. Co(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. The Co(1)-O(2) bond length is 2.05 Å. The Co(1)-O(3) bond length is 2.15 Å. The Co(1)-O(5) bond length is 2.09 Å. The Co(1)-O(6) bond length is 2.11 Å. The Co(1)-O(7) bond length is 2.14 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.33 Å. The C(1)-O(3) bond length is 1.30 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O5 trigonal bipyramids and corners with three equivalent Co(1)O5 trigonal bipyramids. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.57 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one P(1) atom. In the second O site, O(7) is bonded to one Li(2), one Li(3), one Co(1), and one P(1) atom to form corner-sharing OLi2CoP tetrahedra. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(5) is bonded to one Li(1), one Li(3), one Co(1), and one P(1) atom to form distorted corner-sharing OLi2CoP trigonal pyramids.

[CIF] data_Li3CoPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.370 _cell_length_b 8.650 _cell_length_c 9.667 _cell_angle_alpha 84.738 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CoPCO7 _chemical_formula_sum 'Li12 Co4 P4 C4 O28' _cell_volume 530.420 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.758 0.887 0.355 1.0 Li Li1 1 0.742 0.887 0.855 1.0 Li Li2 1 0.493 0.719 0.623 1.0 Li Li3 1 0.007 0.719 0.123 1.0 Li Li4 1 0.250 0.639 0.363 1.0 Li Li5 1 0.250 0.639 0.863 1.0 Li Li6 1 0.750 0.361 0.637 1.0 Li Li7 1 0.750 0.361 0.137 1.0 Li Li8 1 0.507 0.281 0.377 1.0 Li Li9 1 0.993 0.281 0.877 1.0 Li Li10 1 0.242 0.113 0.645 1.0 Li Li11 1 0.258 0.113 0.145 1.0 Co Co12 1 0.997 0.740 0.622 1.0 Co Co13 1 0.503 0.740 0.122 1.0 Co Co14 1 0.003 0.260 0.378 1.0 Co Co15 1 0.497 0.260 0.878 1.0 P P16 1 0.762 0.593 0.386 1.0 P P17 1 0.738 0.593 0.886 1.0 P P18 1 0.238 0.407 0.614 1.0 P P19 1 0.262 0.407 0.114 1.0 C C20 1 0.246 0.952 0.402 1.0 C C21 1 0.254 0.952 0.902 1.0 C C22 1 0.754 0.048 0.598 1.0 C C23 1 0.746 0.048 0.098 1.0 O O24 1 0.270 0.936 0.273 1.0 O O25 1 0.782 0.907 0.556 1.0 O O26 1 0.230 0.936 0.773 1.0 O O27 1 0.252 0.834 0.495 1.0 O O28 1 0.718 0.907 0.056 1.0 O O29 1 0.248 0.834 0.995 1.0 O O30 1 0.947 0.694 0.328 1.0 O O31 1 0.562 0.685 0.333 1.0 O O32 1 0.938 0.685 0.833 1.0 O O33 1 0.553 0.694 0.828 1.0 O O34 1 0.239 0.574 0.657 1.0 O O35 1 0.766 0.587 0.549 1.0 O O36 1 0.261 0.574 0.157 1.0 O O37 1 0.734 0.587 0.049 1.0 O O38 1 0.234 0.413 0.451 1.0 O O39 1 0.761 0.426 0.343 1.0 O O40 1 0.266 0.413 0.951 1.0 O O41 1 0.739 0.426 0.843 1.0 O O42 1 0.053 0.306 0.672 1.0 O O43 1 0.438 0.315 0.667 1.0 O O44 1 0.447 0.306 0.172 1.0 O O45 1 0.062 0.315 0.167 1.0 O O46 1 0.748 0.166 0.505 1.0 O O47 1 0.218 0.093 0.444 1.0 O O48 1 0.752 0.166 0.005 1.0 O O49 1 0.730 0.064 0.727 1.0 O O50 1 0.282 0.093 0.944 1.0 O O51 1 0.770 0.064 0.227 1.0 [/CIF]

Pr12Si5Se28

P1

triclinic

Pr12Si5Se28 crystallizes in the triclinic P1 space group. There are twelve inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), one Se(13), one Se(18), one Se(20), one Se(27), one Se(28), and one Se(8) atom. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one Se(14), one Se(17), one Se(19), one Se(2), one Se(27), one Se(28), one Se(7), and one Se(9) atom. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), one Se(15), one Se(19), one Se(22), one Se(23), one Se(24), and one Se(6) atom. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to one Se(16), one Se(2), one Se(20), one Se(21), one Se(23), one Se(24), one Se(5), and one Se(9) atom. In the fifth Pr site, Pr(5) is bonded in a 8-coordinate geometry to one Se(1), one Se(12), one Se(17), one Se(22), one Se(25), one Se(26), one Se(6), and one Se(8) atom. In the sixth Pr site, Pr(6) is bonded in a 8-coordinate geometry to one Se(11), one Se(18), one Se(2), one Se(21), one Se(25), one Se(26), one Se(5), and one Se(7) atom. In the seventh Pr site, Pr(7) is bonded in a 8-coordinate geometry to one Se(13), one Se(15), one Se(21), one Se(22), one Se(24), one Se(26), one Se(3), and one Se(7) atom. In the eighth Pr site, Pr(8) is bonded in a 8-coordinate geometry to one Se(14), one Se(16), one Se(21), one Se(22), one Se(23), one Se(25), one Se(4), and one Se(8) atom. In the ninth Pr site, Pr(9) is bonded in a 8-coordinate geometry to one Se(11), one Se(15), one Se(17), one Se(18), one Se(25), one Se(28), one Se(3), and one Se(9) atom. In the tenth Pr site, Pr(10) is bonded in a 8-coordinate geometry to one Se(10), one Se(12), one Se(16), one Se(17), one Se(18), one Se(26), one Se(27), and one Se(4) atom. In the eleventh Pr site, Pr(11) is bonded in a 8-coordinate geometry to one Se(11), one Se(13), one Se(19), one Se(20), one Se(23), one Se(28), one Se(3), and one Se(6) atom. In the twelfth Pr site, Pr(12) is bonded in a 8-coordinate geometry to one Se(12), one Se(14), one Se(19), one Se(20), one Se(24), one Se(27), one Se(4), and one Se(5) atom. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one Se(1), one Se(5), one Se(7), and one Se(9) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one Se(10), one Se(2), one Se(6), and one Se(8) atom. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one Se(11), one Se(13), one Se(15), and one Se(4) atom. In the fourth Si site, Si(4) is bonded in a tetrahedral geometry to one Se(12), one Se(14), one Se(16), and one Se(3) atom. In the fifth Si site, Si(5) is bonded in an octahedral geometry to one Se(17), one Se(19), one Se(22), one Se(24), one Se(26), and one Se(27) atom. There are twenty-eight inequivalent Se sites. In the first Se site, Se(1) is bonded to one Pr(1), one Pr(3), one Pr(5), and one Si(1) atom to form SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, corners with two equivalent Se(22)Pr4Si trigonal bipyramids, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(28)Pr4 trigonal pyramid, and an edgeedge with one Se(8)Pr3Si trigonal pyramid. In the second Se site, Se(2) is bonded to one Pr(2), one Pr(4), one Pr(6), and one Si(2) atom to form SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(28)Pr4 trigonal pyramid, corners with two equivalent Se(21)Pr4 trigonal pyramids, and an edgeedge with one Se(9)Pr3Si trigonal pyramid. In the third Se site, Se(3) is bonded to one Pr(11), one Pr(7), one Pr(9), and one Si(4) atom to form distorted SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(22)Pr4Si trigonal bipyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, and corners with two equivalent Se(28)Pr4 trigonal pyramids. In the fourth Se site, Se(4) is bonded to one Pr(10), one Pr(12), one Pr(8), and one Si(3) atom to form distorted SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(22)Pr4Si trigonal bipyramid, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, and a cornercorner with one Se(21)Pr4 trigonal pyramid. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Pr(12), one Pr(4), one Pr(6), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a distorted rectangular see-saw-like geometry to one Pr(11), one Pr(3), one Pr(5), and one Si(2) atom. In the seventh Se site, Se(7) is bonded in a distorted rectangular see-saw-like geometry to one Pr(2), one Pr(6), one Pr(7), and one Si(1) atom. In the eighth Se site, Se(8) is bonded to one Pr(1), one Pr(5), one Pr(8), and one Si(2) atom to form distorted SePr3Si trigonal pyramids that share a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, a cornercorner with one Se(28)Pr4 trigonal pyramid, an edgeedge with one Se(1)Pr3Si tetrahedra, and an edgeedge with one Se(22)Pr4Si trigonal bipyramid. In the ninth Se site, Se(9) is bonded to one Pr(2), one Pr(4), one Pr(9), and one Si(1) atom to form distorted SePr3Si trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, an edgeedge with one Se(2)Pr3Si tetrahedra, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the tenth Se site, Se(10) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(10), one Pr(3), and one Si(2) atom. In the eleventh Se site, Se(11) is bonded in a distorted rectangular see-saw-like geometry to one Pr(11), one Pr(6), one Pr(9), and one Si(3) atom. In the twelfth Se site, Se(12) is bonded in a distorted rectangular see-saw-like geometry to one Pr(10), one Pr(12), one Pr(5), and one Si(4) atom. In the thirteenth Se site, Se(13) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(11), one Pr(7), and one Si(3) atom. In the fourteenth Se site, Se(14) is bonded in a distorted rectangular see-saw-like geometry to one Pr(12), one Pr(2), one Pr(8), and one Si(4) atom. In the fifteenth Se site, Se(15) is bonded in a distorted rectangular see-saw-like geometry to one Pr(3), one Pr(7), one Pr(9), and one Si(3) atom. In the sixteenth Se site, Se(16) is bonded in a distorted rectangular see-saw-like geometry to one Pr(10), one Pr(4), one Pr(8), and one Si(4) atom. In the seventeenth Se site, Se(17) is bonded to one Pr(10), one Pr(2), one Pr(5), one Pr(9), and one Si(5) atom to form distorted SePr4Si trigonal bipyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, a cornercorner with one Se(8)Pr3Si trigonal pyramid, corners with two equivalent Se(18)Pr4 trigonal pyramids, an edgeedge with one Se(19)Pr4Si trigonal bipyramid, an edgeedge with one Se(22)Pr4Si trigonal bipyramid, an edgeedge with one Se(9)Pr3Si trigonal pyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the eighteenth Se site, Se(18) is bonded to one Pr(1), one Pr(10), one Pr(6), and one Pr(9) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(17)Pr4Si trigonal bipyramids, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the nineteenth Se site, Se(19) is bonded to one Pr(11), one Pr(12), one Pr(2), one Pr(3), and one Si(5) atom to form distorted SePr4Si trigonal bipyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, a cornercorner with one Se(9)Pr3Si trigonal pyramid, corners with two equivalent Se(20)Pr4 trigonal pyramids, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, an edgeedge with one Se(22)Pr4Si trigonal bipyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the twentieth Se site, Se(20) is bonded to one Pr(1), one Pr(11), one Pr(12), and one Pr(4) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(19)Pr4Si trigonal bipyramids, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the twenty-first Se site, Se(21) is bonded to one Pr(4), one Pr(6), one Pr(7), and one Pr(8) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(2)Pr3Si tetrahedra, corners with two equivalent Se(22)Pr4Si trigonal bipyramids, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, and a cornercorner with one Se(20)Pr4 trigonal pyramid. In the twenty-second Se site, Se(22) is bonded to one Pr(3), one Pr(5), one Pr(7), one Pr(8), and one Si(5) atom to form distorted SePr4Si trigonal bipyramids that share a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(1)Pr3Si tetrahedra, corners with two equivalent Se(21)Pr4 trigonal pyramids, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, an edgeedge with one Se(19)Pr4Si trigonal bipyramid, and an edgeedge with one Se(8)Pr3Si trigonal pyramid. In the twenty-third Se site, Se(23) is bonded in a distorted square co-planar geometry to one Pr(11), one Pr(3), one Pr(4), and one Pr(8) atom. In the twenty-fourth Se site, Se(24) is bonded in a 5-coordinate geometry to one Pr(12), one Pr(3), one Pr(4), one Pr(7), and one Si(5) atom. In the twenty-fifth Se site, Se(25) is bonded in a distorted square co-planar geometry to one Pr(5), one Pr(6), one Pr(8), and one Pr(9) atom. In the twenty-sixth Se site, Se(26) is bonded in a 5-coordinate geometry to one Pr(10), one Pr(5), one Pr(6), one Pr(7), and one Si(5) atom. In the twenty-seventh Se site, Se(27) is bonded in a 5-coordinate geometry to one Pr(1), one Pr(10), one Pr(12), one Pr(2), and one Si(5) atom. In the twenty-eighth Se site, Se(28) is bonded to one Pr(1), one Pr(11), one Pr(2), and one Pr(9) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, corners with two equivalent Se(3)Pr3Si tetrahedra, a cornercorner with one Se(8)Pr3Si trigonal pyramid, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, an edgeedge with one Se(19)Pr4Si trigonal bipyramid, an edgeedge with one Se(9)Pr3Si trigonal pyramid, an edgeedge with one Se(18)Pr4 trigonal pyramid, and an edgeedge with one Se(20)Pr4 trigonal pyramid.

Pr12Si5Se28 crystallizes in the triclinic P1 space group. There are twelve inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), one Se(13), one Se(18), one Se(20), one Se(27), one Se(28), and one Se(8) atom. The Pr(1)-Se(1) bond length is 3.21 Å. The Pr(1)-Se(10) bond length is 3.11 Å. The Pr(1)-Se(13) bond length is 3.20 Å. The Pr(1)-Se(18) bond length is 2.94 Å. The Pr(1)-Se(20) bond length is 2.94 Å. The Pr(1)-Se(27) bond length is 3.66 Å. The Pr(1)-Se(28) bond length is 2.98 Å. The Pr(1)-Se(8) bond length is 3.11 Å. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one Se(14), one Se(17), one Se(19), one Se(2), one Se(27), one Se(28), one Se(7), and one Se(9) atom. The Pr(2)-Se(14) bond length is 3.21 Å. The Pr(2)-Se(17) bond length is 3.00 Å. The Pr(2)-Se(19) bond length is 3.03 Å. The Pr(2)-Se(2) bond length is 3.17 Å. The Pr(2)-Se(27) bond length is 3.11 Å. The Pr(2)-Se(28) bond length is 3.13 Å. The Pr(2)-Se(7) bond length is 3.01 Å. The Pr(2)-Se(9) bond length is 3.15 Å. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), one Se(15), one Se(19), one Se(22), one Se(23), one Se(24), and one Se(6) atom. The Pr(3)-Se(1) bond length is 3.18 Å. The Pr(3)-Se(10) bond length is 3.02 Å. The Pr(3)-Se(15) bond length is 3.19 Å. The Pr(3)-Se(19) bond length is 3.01 Å. The Pr(3)-Se(22) bond length is 3.00 Å. The Pr(3)-Se(23) bond length is 3.16 Å. The Pr(3)-Se(24) bond length is 3.11 Å. The Pr(3)-Se(6) bond length is 3.06 Å. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to one Se(16), one Se(2), one Se(20), one Se(21), one Se(23), one Se(24), one Se(5), and one Se(9) atom. The Pr(4)-Se(16) bond length is 3.22 Å. The Pr(4)-Se(2) bond length is 3.21 Å. The Pr(4)-Se(20) bond length is 2.93 Å. The Pr(4)-Se(21) bond length is 2.96 Å. The Pr(4)-Se(23) bond length is 2.97 Å. The Pr(4)-Se(24) bond length is 3.63 Å. The Pr(4)-Se(5) bond length is 3.21 Å. The Pr(4)-Se(9) bond length is 3.09 Å. In the fifth Pr site, Pr(5) is bonded in a 8-coordinate geometry to one Se(1), one Se(12), one Se(17), one Se(22), one Se(25), one Se(26), one Se(6), and one Se(8) atom. The Pr(5)-Se(1) bond length is 3.18 Å. The Pr(5)-Se(12) bond length is 3.22 Å. The Pr(5)-Se(17) bond length is 3.02 Å. The Pr(5)-Se(22) bond length is 2.97 Å. The Pr(5)-Se(25) bond length is 3.15 Å. The Pr(5)-Se(26) bond length is 3.10 Å. The Pr(5)-Se(6) bond length is 2.98 Å. The Pr(5)-Se(8) bond length is 3.14 Å. In the sixth Pr site, Pr(6) is bonded in a 8-coordinate geometry to one Se(11), one Se(18), one Se(2), one Se(21), one Se(25), one Se(26), one Se(5), and one Se(7) atom. The Pr(6)-Se(11) bond length is 3.19 Å. The Pr(6)-Se(18) bond length is 2.94 Å. The Pr(6)-Se(2) bond length is 3.21 Å. The Pr(6)-Se(21) bond length is 2.96 Å. The Pr(6)-Se(25) bond length is 2.98 Å. The Pr(6)-Se(26) bond length is 3.65 Å. The Pr(6)-Se(5) bond length is 3.14 Å. The Pr(6)-Se(7) bond length is 3.12 Å. In the seventh Pr site, Pr(7) is bonded in a 8-coordinate geometry to one Se(13), one Se(15), one Se(21), one Se(22), one Se(24), one Se(26), one Se(3), and one Se(7) atom. The Pr(7)-Se(13) bond length is 3.00 Å. The Pr(7)-Se(15) bond length is 3.08 Å. The Pr(7)-Se(21) bond length is 3.02 Å. The Pr(7)-Se(22) bond length is 3.32 Å. The Pr(7)-Se(24) bond length is 3.03 Å. The Pr(7)-Se(26) bond length is 3.02 Å. The Pr(7)-Se(3) bond length is 3.17 Å. The Pr(7)-Se(7) bond length is 3.15 Å. In the eighth Pr site, Pr(8) is bonded in a 8-coordinate geometry to one Se(14), one Se(16), one Se(21), one Se(22), one Se(23), one Se(25), one Se(4), and one Se(8) atom. The Pr(8)-Se(14) bond length is 3.07 Å. The Pr(8)-Se(16) bond length is 3.16 Å. The Pr(8)-Se(21) bond length is 3.15 Å. The Pr(8)-Se(22) bond length is 3.34 Å. The Pr(8)-Se(23) bond length is 2.92 Å. The Pr(8)-Se(25) bond length is 2.92 Å. The Pr(8)-Se(4) bond length is 3.23 Å. The Pr(8)-Se(8) bond length is 3.27 Å. In the ninth Pr site, Pr(9) is bonded in a 8-coordinate geometry to one Se(11), one Se(15), one Se(17), one Se(18), one Se(25), one Se(28), one Se(3), and one Se(9) atom. The Pr(9)-Se(11) bond length is 3.13 Å. The Pr(9)-Se(15) bond length is 3.06 Å. The Pr(9)-Se(17) bond length is 3.32 Å. The Pr(9)-Se(18) bond length is 3.17 Å. The Pr(9)-Se(25) bond length is 2.93 Å. The Pr(9)-Se(28) bond length is 2.94 Å. The Pr(9)-Se(3) bond length is 3.27 Å. The Pr(9)-Se(9) bond length is 3.29 Å. In the tenth Pr site, Pr(10) is bonded in a 8-coordinate geometry to one Se(10), one Se(12), one Se(16), one Se(17), one Se(18), one Se(26), one Se(27), and one Se(4) atom. The Pr(10)-Se(10) bond length is 3.13 Å. The Pr(10)-Se(12) bond length is 3.11 Å. The Pr(10)-Se(16) bond length is 3.01 Å. The Pr(10)-Se(17) bond length is 3.31 Å. The Pr(10)-Se(18) bond length is 3.03 Å. The Pr(10)-Se(26) bond length is 3.03 Å. The Pr(10)-Se(27) bond length is 3.02 Å. The Pr(10)-Se(4) bond length is 3.14 Å. In the eleventh Pr site, Pr(11) is bonded in a 8-coordinate geometry to one Se(11), one Se(13), one Se(19), one Se(20), one Se(23), one Se(28), one Se(3), and one Se(6) atom. The Pr(11)-Se(11) bond length is 3.05 Å. The Pr(11)-Se(13) bond length is 3.15 Å. The Pr(11)-Se(19) bond length is 3.33 Å. The Pr(11)-Se(20) bond length is 3.16 Å. The Pr(11)-Se(23) bond length is 2.94 Å. The Pr(11)-Se(28) bond length is 2.94 Å. The Pr(11)-Se(3) bond length is 3.26 Å. The Pr(11)-Se(6) bond length is 3.24 Å. In the twelfth Pr site, Pr(12) is bonded in a 8-coordinate geometry to one Se(12), one Se(14), one Se(19), one Se(20), one Se(24), one Se(27), one Se(4), and one Se(5) atom. The Pr(12)-Se(12) bond length is 3.02 Å. The Pr(12)-Se(14) bond length is 3.10 Å. The Pr(12)-Se(19) bond length is 3.32 Å. The Pr(12)-Se(20) bond length is 3.03 Å. The Pr(12)-Se(24) bond length is 3.01 Å. The Pr(12)-Se(27) bond length is 3.04 Å. The Pr(12)-Se(4) bond length is 3.15 Å. The Pr(12)-Se(5) bond length is 3.15 Å. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one Se(1), one Se(5), one Se(7), and one Se(9) atom. The Si(1)-Se(1) bond length is 2.26 Å. The Si(1)-Se(5) bond length is 2.30 Å. The Si(1)-Se(7) bond length is 2.31 Å. The Si(1)-Se(9) bond length is 2.31 Å. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one Se(10), one Se(2), one Se(6), and one Se(8) atom. The Si(2)-Se(10) bond length is 2.31 Å. The Si(2)-Se(2) bond length is 2.26 Å. The Si(2)-Se(6) bond length is 2.32 Å. The Si(2)-Se(8) bond length is 2.31 Å. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one Se(11), one Se(13), one Se(15), and one Se(4) atom. The Si(3)-Se(11) bond length is 2.29 Å. The Si(3)-Se(13) bond length is 2.30 Å. The Si(3)-Se(15) bond length is 2.32 Å. The Si(3)-Se(4) bond length is 2.27 Å. In the fourth Si site, Si(4) is bonded in a tetrahedral geometry to one Se(12), one Se(14), one Se(16), and one Se(3) atom. The Si(4)-Se(12) bond length is 2.32 Å. The Si(4)-Se(14) bond length is 2.31 Å. The Si(4)-Se(16) bond length is 2.30 Å. The Si(4)-Se(3) bond length is 2.26 Å. In the fifth Si site, Si(5) is bonded in an octahedral geometry to one Se(17), one Se(19), one Se(22), one Se(24), one Se(26), and one Se(27) atom. The Si(5)-Se(17) bond length is 2.59 Å. The Si(5)-Se(19) bond length is 2.57 Å. The Si(5)-Se(22) bond length is 2.58 Å. The Si(5)-Se(24) bond length is 2.53 Å. The Si(5)-Se(26) bond length is 2.52 Å. The Si(5)-Se(27) bond length is 2.50 Å. There are twenty-eight inequivalent Se sites. In the first Se site, Se(1) is bonded to one Pr(1), one Pr(3), one Pr(5), and one Si(1) atom to form SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, corners with two equivalent Se(22)Pr4Si trigonal bipyramids, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(28)Pr4 trigonal pyramid, and an edgeedge with one Se(8)Pr3Si trigonal pyramid. In the second Se site, Se(2) is bonded to one Pr(2), one Pr(4), one Pr(6), and one Si(2) atom to form SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(28)Pr4 trigonal pyramid, corners with two equivalent Se(21)Pr4 trigonal pyramids, and an edgeedge with one Se(9)Pr3Si trigonal pyramid. In the third Se site, Se(3) is bonded to one Pr(11), one Pr(7), one Pr(9), and one Si(4) atom to form distorted SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(22)Pr4Si trigonal bipyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, and corners with two equivalent Se(28)Pr4 trigonal pyramids. In the fourth Se site, Se(4) is bonded to one Pr(10), one Pr(12), one Pr(8), and one Si(3) atom to form distorted SePr3Si tetrahedra that share a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(22)Pr4Si trigonal bipyramid, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, and a cornercorner with one Se(21)Pr4 trigonal pyramid. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Pr(12), one Pr(4), one Pr(6), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a distorted rectangular see-saw-like geometry to one Pr(11), one Pr(3), one Pr(5), and one Si(2) atom. In the seventh Se site, Se(7) is bonded in a distorted rectangular see-saw-like geometry to one Pr(2), one Pr(6), one Pr(7), and one Si(1) atom. In the eighth Se site, Se(8) is bonded to one Pr(1), one Pr(5), one Pr(8), and one Si(2) atom to form distorted SePr3Si trigonal pyramids that share a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, a cornercorner with one Se(17)Pr4Si trigonal bipyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, a cornercorner with one Se(28)Pr4 trigonal pyramid, an edgeedge with one Se(1)Pr3Si tetrahedra, and an edgeedge with one Se(22)Pr4Si trigonal bipyramid. In the ninth Se site, Se(9) is bonded to one Pr(2), one Pr(4), one Pr(9), and one Si(1) atom to form distorted SePr3Si trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(19)Pr4Si trigonal bipyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, an edgeedge with one Se(2)Pr3Si tetrahedra, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the tenth Se site, Se(10) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(10), one Pr(3), and one Si(2) atom. In the eleventh Se site, Se(11) is bonded in a distorted rectangular see-saw-like geometry to one Pr(11), one Pr(6), one Pr(9), and one Si(3) atom. In the twelfth Se site, Se(12) is bonded in a distorted rectangular see-saw-like geometry to one Pr(10), one Pr(12), one Pr(5), and one Si(4) atom. In the thirteenth Se site, Se(13) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(11), one Pr(7), and one Si(3) atom. In the fourteenth Se site, Se(14) is bonded in a distorted rectangular see-saw-like geometry to one Pr(12), one Pr(2), one Pr(8), and one Si(4) atom. In the fifteenth Se site, Se(15) is bonded in a distorted rectangular see-saw-like geometry to one Pr(3), one Pr(7), one Pr(9), and one Si(3) atom. In the sixteenth Se site, Se(16) is bonded in a distorted rectangular see-saw-like geometry to one Pr(10), one Pr(4), one Pr(8), and one Si(4) atom. In the seventeenth Se site, Se(17) is bonded to one Pr(10), one Pr(2), one Pr(5), one Pr(9), and one Si(5) atom to form distorted SePr4Si trigonal bipyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, a cornercorner with one Se(8)Pr3Si trigonal pyramid, corners with two equivalent Se(18)Pr4 trigonal pyramids, an edgeedge with one Se(19)Pr4Si trigonal bipyramid, an edgeedge with one Se(22)Pr4Si trigonal bipyramid, an edgeedge with one Se(9)Pr3Si trigonal pyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the eighteenth Se site, Se(18) is bonded to one Pr(1), one Pr(10), one Pr(6), and one Pr(9) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(17)Pr4Si trigonal bipyramids, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(20)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the nineteenth Se site, Se(19) is bonded to one Pr(11), one Pr(12), one Pr(2), one Pr(3), and one Si(5) atom to form distorted SePr4Si trigonal bipyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, a cornercorner with one Se(9)Pr3Si trigonal pyramid, corners with two equivalent Se(20)Pr4 trigonal pyramids, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, an edgeedge with one Se(22)Pr4Si trigonal bipyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the twentieth Se site, Se(20) is bonded to one Pr(1), one Pr(11), one Pr(12), and one Pr(4) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(19)Pr4Si trigonal bipyramids, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, a cornercorner with one Se(21)Pr4 trigonal pyramid, and an edgeedge with one Se(28)Pr4 trigonal pyramid. In the twenty-first Se site, Se(21) is bonded to one Pr(4), one Pr(6), one Pr(7), and one Pr(8) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(2)Pr3Si tetrahedra, corners with two equivalent Se(22)Pr4Si trigonal bipyramids, a cornercorner with one Se(8)Pr3Si trigonal pyramid, a cornercorner with one Se(9)Pr3Si trigonal pyramid, a cornercorner with one Se(18)Pr4 trigonal pyramid, and a cornercorner with one Se(20)Pr4 trigonal pyramid. In the twenty-second Se site, Se(22) is bonded to one Pr(3), one Pr(5), one Pr(7), one Pr(8), and one Si(5) atom to form distorted SePr4Si trigonal bipyramids that share a cornercorner with one Se(3)Pr3Si tetrahedra, a cornercorner with one Se(4)Pr3Si tetrahedra, corners with two equivalent Se(1)Pr3Si tetrahedra, corners with two equivalent Se(21)Pr4 trigonal pyramids, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, an edgeedge with one Se(19)Pr4Si trigonal bipyramid, and an edgeedge with one Se(8)Pr3Si trigonal pyramid. In the twenty-third Se site, Se(23) is bonded in a distorted square co-planar geometry to one Pr(11), one Pr(3), one Pr(4), and one Pr(8) atom. In the twenty-fourth Se site, Se(24) is bonded in a 5-coordinate geometry to one Pr(12), one Pr(3), one Pr(4), one Pr(7), and one Si(5) atom. In the twenty-fifth Se site, Se(25) is bonded in a distorted square co-planar geometry to one Pr(5), one Pr(6), one Pr(8), and one Pr(9) atom. In the twenty-sixth Se site, Se(26) is bonded in a 5-coordinate geometry to one Pr(10), one Pr(5), one Pr(6), one Pr(7), and one Si(5) atom. In the twenty-seventh Se site, Se(27) is bonded in a 5-coordinate geometry to one Pr(1), one Pr(10), one Pr(12), one Pr(2), and one Si(5) atom. In the twenty-eighth Se site, Se(28) is bonded to one Pr(1), one Pr(11), one Pr(2), and one Pr(9) atom to form distorted SePr4 trigonal pyramids that share a cornercorner with one Se(1)Pr3Si tetrahedra, a cornercorner with one Se(2)Pr3Si tetrahedra, corners with two equivalent Se(3)Pr3Si tetrahedra, a cornercorner with one Se(8)Pr3Si trigonal pyramid, an edgeedge with one Se(17)Pr4Si trigonal bipyramid, an edgeedge with one Se(19)Pr4Si trigonal bipyramid, an edgeedge with one Se(9)Pr3Si trigonal pyramid, an edgeedge with one Se(18)Pr4 trigonal pyramid, and an edgeedge with one Se(20)Pr4 trigonal pyramid.

[CIF] data_Pr12Si5Se28 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.700 _cell_length_b 12.151 _cell_length_c 12.291 _cell_angle_alpha 119.595 _cell_angle_beta 115.800 _cell_angle_gamma 89.994 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr12Si5Se28 _chemical_formula_sum 'Pr12 Si5 Se28' _cell_volume 1202.976 _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 0.125 0.306 0.347 1.0 Pr Pr1 1 0.130 0.796 0.366 1.0 Pr Pr2 1 0.636 0.495 0.762 1.0 Pr Pr3 1 0.653 0.021 0.780 1.0 Pr Pr4 1 0.232 0.549 0.869 1.0 Pr Pr5 1 0.224 0.069 0.875 1.0 Pr Pr6 1 0.864 0.696 0.633 1.0 Pr Pr7 1 0.879 0.192 0.654 1.0 Pr Pr8 1 0.347 0.478 0.224 1.0 Pr Pr9 1 0.365 0.994 0.230 1.0 Pr Pr10 1 0.777 0.426 0.122 1.0 Pr Pr11 1 0.767 0.945 0.133 1.0 Si Si12 1 0.337 0.748 0.669 1.0 Si Si13 1 0.330 0.246 0.665 1.0 Si Si14 1 0.667 0.333 0.334 1.0 Si Si15 1 0.666 0.831 0.333 1.0 Si Si16 1 1.000 0.736 0.001 1.0 Se Se17 1 0.333 0.560 0.666 1.0 Se Se18 1 0.334 0.061 0.667 1.0 Se Se19 1 0.660 0.639 0.321 1.0 Se Se20 1 0.674 0.153 0.346 1.0 Se Se21 1 0.478 0.936 0.895 1.0 Se Se22 1 0.480 0.432 0.892 1.0 Se Se23 1 0.113 0.787 0.599 1.0 Se Se24 1 0.102 0.275 0.575 1.0 Se Se25 1 0.427 0.753 0.530 1.0 Se Se26 1 0.400 0.243 0.511 1.0 Se Se27 1 0.523 0.294 0.108 1.0 Se Se28 1 0.521 0.791 0.105 1.0 Se Se29 1 0.894 0.449 0.418 1.0 Se Se30 1 0.893 0.945 0.412 1.0 Se Se31 1 0.586 0.480 0.480 1.0 Se Se32 1 0.583 0.976 0.476 1.0 Se Se33 1 0.235 0.701 0.153 1.0 Se Se34 1 0.260 0.197 0.166 1.0 Se Se35 1 0.848 0.666 0.081 1.0 Se Se36 1 0.835 0.161 0.094 1.0 Se Se37 1 0.907 0.984 0.741 1.0 Se Se38 1 0.918 0.508 0.766 1.0 Se Se39 1 0.740 0.282 0.831 1.0 Se Se40 1 0.771 0.775 0.856 1.0 Se Se41 1 0.169 0.321 0.908 1.0 Se Se42 1 0.142 0.804 0.915 1.0 Se Se43 1 0.084 0.959 0.227 1.0 Se Se44 1 0.093 0.499 0.262 1.0 [/CIF]

KBSi5O13

Pmn2_1

orthorhombic

KBSi5O13 crystallizes in the orthorhombic Pmn2_1 space group. K(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(8), and four equivalent O(5) atoms. B(1) is bonded to one O(3), one O(7), and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one B(1)O4 tetrahedra and corners with three equivalent Si(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one B(1) and one Si(1) atom. In the third O site, O(8) is bonded in a water-like geometry to two equivalent K(1) atoms. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one Si(1) atom. In the seventh O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Si(2), and one Si(3) atom. In the eighth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one B(1), and one Si(3) atom.

KBSi5O13 crystallizes in the orthorhombic Pmn2_1 space group. K(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(8), and four equivalent O(5) atoms. The K(1)-O(3) bond length is 2.82 Å. Both K(1)-O(4) bond lengths are 3.00 Å. There is one shorter (2.90 Å) and one longer (3.29 Å) K(1)-O(8) bond length. There are two shorter (3.09 Å) and two longer (3.20 Å) K(1)-O(5) bond lengths. B(1) is bonded to one O(3), one O(7), and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(3)O4 tetrahedra. The B(1)-O(3) bond length is 1.49 Å. The B(1)-O(7) bond length is 1.47 Å. Both B(1)-O(5) bond lengths are 1.49 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. The Si(1)-O(3) bond length is 1.62 Å. The Si(1)-O(7) bond length is 1.63 Å. Both Si(1)-O(2) bond lengths are 1.65 Å. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing SiO4 tetrahedra. The Si(2)-O(1) bond length is 1.63 Å. The Si(2)-O(2) bond length is 1.62 Å. The Si(2)-O(4) bond length is 1.64 Å. The Si(2)-O(6) bond length is 1.62 Å. In the third Si site, Si(3) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one B(1)O4 tetrahedra and corners with three equivalent Si(2)O4 tetrahedra. The Si(3)-O(1) bond length is 1.64 Å. The Si(3)-O(4) bond length is 1.65 Å. The Si(3)-O(5) bond length is 1.62 Å. The Si(3)-O(6) bond length is 1.63 Å. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one B(1) and one Si(1) atom. In the third O site, O(8) is bonded in a water-like geometry to two equivalent K(1) atoms. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one Si(1) atom. In the seventh O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one Si(2), and one Si(3) atom. In the eighth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one B(1), and one Si(3) atom.

[CIF] data_KSi5BO13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.754 _cell_length_b 8.745 _cell_length_c 13.497 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSi5BO13 _chemical_formula_sum 'K2 Si10 B2 O26' _cell_volume 561.072 _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 0.522 0.385 0.500 1.0 K K1 1 0.478 0.885 0.000 1.0 Si Si2 1 0.422 0.418 0.000 1.0 Si Si3 1 0.578 0.918 0.500 1.0 Si Si4 1 0.363 0.831 0.705 1.0 Si Si5 1 0.363 0.831 0.295 1.0 Si Si6 1 0.637 0.331 0.795 1.0 Si Si7 1 0.637 0.331 0.205 1.0 Si Si8 1 0.863 0.673 0.801 1.0 Si Si9 1 0.863 0.673 0.199 1.0 Si Si10 1 0.137 0.173 0.699 1.0 Si Si11 1 0.137 0.173 0.301 1.0 B B12 1 0.076 0.100 0.500 1.0 B B13 1 0.924 0.600 0.000 1.0 O O14 1 0.103 0.711 0.717 1.0 O O15 1 0.103 0.711 0.283 1.0 O O16 1 0.897 0.211 0.783 1.0 O O17 1 0.897 0.211 0.217 1.0 O O18 1 0.504 0.811 0.597 1.0 O O19 1 0.504 0.811 0.403 1.0 O O20 1 0.496 0.311 0.903 1.0 O O21 1 0.496 0.311 0.097 1.0 O O22 1 0.615 0.572 0.000 1.0 O O23 1 0.385 0.072 0.500 1.0 O O24 1 0.600 0.795 0.790 1.0 O O25 1 0.600 0.795 0.210 1.0 O O26 1 0.400 0.295 0.710 1.0 O O27 1 0.400 0.295 0.290 1.0 O O28 1 0.993 0.694 0.911 1.0 O O29 1 0.993 0.694 0.089 1.0 O O30 1 0.007 0.194 0.589 1.0 O O31 1 0.007 0.194 0.411 1.0 O O32 1 0.750 0.503 0.773 1.0 O O33 1 0.750 0.503 0.227 1.0 O O34 1 0.250 0.003 0.727 1.0 O O35 1 0.250 0.003 0.273 1.0 O O36 1 0.087 0.458 0.000 1.0 O O37 1 0.913 0.958 0.500 1.0 O O38 1 0.969 0.612 0.500 1.0 O O39 1 0.031 0.112 0.000 1.0 [/CIF]

ErNiAl4

Cmcm

orthorhombic

ErNiAl4 crystallizes in the orthorhombic Cmcm space group. Er(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent Al(2), four equivalent Al(1), and six equivalent Al(3) atoms. Ni(1) is bonded in a 7-coordinate geometry to two equivalent Er(1), one Al(2), and six equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted q6 geometry to four equivalent Er(1), two equivalent Al(3), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to three equivalent Er(1), one Ni(1), and four equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent Er(1), three equivalent Ni(1), and one Al(1) atom.

ErNiAl4 crystallizes in the orthorhombic Cmcm space group. Er(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent Al(2), four equivalent Al(1), and six equivalent Al(3) atoms. Both Er(1)-Ni(1) bond lengths are 3.10 Å. There is one shorter (2.96 Å) and two longer (3.34 Å) Er(1)-Al(2) bond lengths. All Er(1)-Al(1) bond lengths are 3.16 Å. There are four shorter (3.02 Å) and two longer (3.20 Å) Er(1)-Al(3) bond lengths. Ni(1) is bonded in a 7-coordinate geometry to two equivalent Er(1), one Al(2), and six equivalent Al(3) atoms. The Ni(1)-Al(2) bond length is 2.29 Å. There are two shorter (2.37 Å) and four longer (2.46 Å) Ni(1)-Al(3) bond lengths. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted q6 geometry to four equivalent Er(1), two equivalent Al(3), and four equivalent Al(2) atoms. Both Al(1)-Al(3) bond lengths are 2.89 Å. All Al(1)-Al(2) bond lengths are 2.84 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to three equivalent Er(1), one Ni(1), and four equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent Er(1), three equivalent Ni(1), and one Al(1) atom.

[CIF] data_ErAl4Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.028 _cell_length_b 6.546 _cell_length_c 7.872 _cell_angle_alpha 90.000 _cell_angle_beta 104.825 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAl4Ni _chemical_formula_sum 'Er2 Al8 Ni2' _cell_volume 200.683 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.881 0.250 0.762 1.0 Er Er1 1 0.119 0.750 0.238 1.0 Al Al2 1 0.500 0.000 0.000 1.0 Al Al3 1 0.500 0.500 0.000 1.0 Al Al4 1 0.076 0.250 0.152 1.0 Al Al5 1 0.924 0.750 0.848 1.0 Al Al6 1 0.689 0.053 0.377 1.0 Al Al7 1 0.311 0.947 0.623 1.0 Al Al8 1 0.311 0.553 0.623 1.0 Al Al9 1 0.689 0.447 0.377 1.0 Ni Ni10 1 0.226 0.250 0.453 1.0 Ni Ni11 1 0.774 0.750 0.547 1.0 [/CIF]

Cu2(OH)3Cl

Pnma

orthorhombic

Cu2(OH)3Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(1), four equivalent O(2), and one Cl(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one Cl(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(2) atom. Cl(1) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(1), one H(1), and two equivalent H(2) atoms.

Cu2(OH)3Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.99 Å. Both Cu(1)-Cl(1) bond lengths are 2.91 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(1), four equivalent O(2), and one Cl(1) atom. The Cu(2)-O(1) bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.05 Å) Cu(2)-O(2) bond lengths. The Cu(2)-Cl(1) bond length is 2.88 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one Cl(1) atom. The H(1)-O(1) bond length is 0.99 Å. The H(1)-Cl(1) bond length is 2.06 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one Cl(1) atom. The H(2)-O(2) bond length is 1.00 Å. The H(2)-Cl(1) bond length is 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(2) atom. Cl(1) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(1), one H(1), and two equivalent H(2) atoms.

[CIF] data_Cu2H3ClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.082 _cell_length_b 6.953 _cell_length_c 9.186 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2H3ClO3 _chemical_formula_sum 'Cu8 H12 Cl4 O12' _cell_volume 388.491 _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 Cu Cu0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.500 0.500 0.500 1.0 Cu Cu2 1 0.000 0.500 0.000 1.0 Cu Cu3 1 0.500 0.000 0.500 1.0 Cu Cu4 1 0.185 0.250 0.257 1.0 Cu Cu5 1 0.685 0.250 0.243 1.0 Cu Cu6 1 0.815 0.750 0.743 1.0 Cu Cu7 1 0.315 0.750 0.757 1.0 H H8 1 0.707 0.750 0.046 1.0 H H9 1 0.207 0.750 0.454 1.0 H H10 1 0.293 0.250 0.954 1.0 H H11 1 0.793 0.250 0.546 1.0 H H12 1 0.420 0.548 0.228 1.0 H H13 1 0.920 0.952 0.272 1.0 H H14 1 0.580 0.048 0.772 1.0 H H15 1 0.080 0.452 0.728 1.0 H H16 1 0.580 0.452 0.772 1.0 H H17 1 0.080 0.048 0.728 1.0 H H18 1 0.420 0.952 0.228 1.0 H H19 1 0.920 0.548 0.272 1.0 Cl Cl20 1 0.370 0.750 0.068 1.0 Cl Cl21 1 0.870 0.750 0.432 1.0 Cl Cl22 1 0.630 0.250 0.932 1.0 Cl Cl23 1 0.130 0.250 0.568 1.0 O O24 1 0.145 0.250 0.999 1.0 O O25 1 0.645 0.250 0.501 1.0 O O26 1 0.855 0.750 0.001 1.0 O O27 1 0.355 0.750 0.499 1.0 O O28 1 0.433 0.066 0.294 1.0 O O29 1 0.933 0.434 0.206 1.0 O O30 1 0.567 0.566 0.706 1.0 O O31 1 0.067 0.934 0.794 1.0 O O32 1 0.567 0.934 0.706 1.0 O O33 1 0.067 0.566 0.794 1.0 O O34 1 0.433 0.434 0.294 1.0 O O35 1 0.933 0.066 0.206 1.0 [/CIF]

CsSbO2

C2/c

monoclinic

CsSbO2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Sb(1) is bonded in a distorted see-saw-like geometry to four equivalent O(1) atoms. O(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sb(1) atoms.

CsSbO2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are a spread of Cs(1)-O(1) bond distances ranging from 3.01-3.44 Å. Sb(1) is bonded in a distorted see-saw-like geometry to four equivalent O(1) atoms. There are two shorter (1.97 Å) and two longer (2.17 Å) Sb(1)-O(1) bond lengths. O(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sb(1) atoms.

[CIF] data_CsSbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.579 _cell_length_b 6.422 _cell_length_c 6.422 _cell_angle_alpha 101.535 _cell_angle_beta 109.468 _cell_angle_gamma 109.468 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSbO2 _chemical_formula_sum 'Cs2 Sb2 O4' _cell_volume 191.627 _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 0.750 0.352 0.648 1.0 Cs Cs1 1 0.250 0.648 0.352 1.0 Sb Sb2 1 0.750 0.920 0.080 1.0 Sb Sb3 1 0.250 0.080 0.920 1.0 O O4 1 0.700 0.213 0.128 1.0 O O5 1 0.800 0.872 0.787 1.0 O O6 1 0.300 0.787 0.872 1.0 O O7 1 0.200 0.128 0.213 1.0 [/CIF]

Rb3Ba

I4/mmm

tetragonal

Rb3Ba is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent Rb(1), four equivalent Rb(2), and four equivalent Ba(1) atoms to form RbRb8Ba4 cuboctahedra that share corners with twelve equivalent Rb(1)Rb8Ba4 cuboctahedra, edges with eight equivalent Rb(1)Rb8Ba4 cuboctahedra, edges with eight equivalent Rb(2)Rb8Ba4 cuboctahedra, edges with eight equivalent Ba(1)Rb12 cuboctahedra, faces with four equivalent Rb(2)Rb8Ba4 cuboctahedra, faces with four equivalent Ba(1)Rb12 cuboctahedra, and faces with ten equivalent Rb(1)Rb8Ba4 cuboctahedra. In the second Rb site, Rb(2) is bonded to eight equivalent Rb(1) and four equivalent Ba(1) atoms to form distorted RbRb8Ba4 cuboctahedra that share corners with four equivalent Rb(2)Rb8Ba4 cuboctahedra, corners with eight equivalent Ba(1)Rb12 cuboctahedra, edges with eight equivalent Rb(2)Rb8Ba4 cuboctahedra, edges with sixteen equivalent Rb(1)Rb8Ba4 cuboctahedra, faces with four equivalent Rb(2)Rb8Ba4 cuboctahedra, faces with six equivalent Ba(1)Rb12 cuboctahedra, and faces with eight equivalent Rb(1)Rb8Ba4 cuboctahedra. Ba(1) is bonded to four equivalent Rb(2) and eight equivalent Rb(1) atoms to form BaRb12 cuboctahedra that share corners with four equivalent Ba(1)Rb12 cuboctahedra, corners with eight equivalent Rb(2)Rb8Ba4 cuboctahedra, edges with eight equivalent Ba(1)Rb12 cuboctahedra, edges with sixteen equivalent Rb(1)Rb8Ba4 cuboctahedra, faces with four equivalent Ba(1)Rb12 cuboctahedra, faces with six equivalent Rb(2)Rb8Ba4 cuboctahedra, and faces with eight equivalent Rb(1)Rb8Ba4 cuboctahedra.

Rb3Ba is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent Rb(1), four equivalent Rb(2), and four equivalent Ba(1) atoms to form RbRb8Ba4 cuboctahedra that share corners with twelve equivalent Rb(1)Rb8Ba4 cuboctahedra, edges with eight equivalent Rb(1)Rb8Ba4 cuboctahedra, edges with eight equivalent Rb(2)Rb8Ba4 cuboctahedra, edges with eight equivalent Ba(1)Rb12 cuboctahedra, faces with four equivalent Rb(2)Rb8Ba4 cuboctahedra, faces with four equivalent Ba(1)Rb12 cuboctahedra, and faces with ten equivalent Rb(1)Rb8Ba4 cuboctahedra. All Rb(1)-Rb(1) bond lengths are 4.77 Å. All Rb(1)-Rb(2) bond lengths are 5.00 Å. All Rb(1)-Ba(1) bond lengths are 5.00 Å. In the second Rb site, Rb(2) is bonded to eight equivalent Rb(1) and four equivalent Ba(1) atoms to form distorted RbRb8Ba4 cuboctahedra that share corners with four equivalent Rb(2)Rb8Ba4 cuboctahedra, corners with eight equivalent Ba(1)Rb12 cuboctahedra, edges with eight equivalent Rb(2)Rb8Ba4 cuboctahedra, edges with sixteen equivalent Rb(1)Rb8Ba4 cuboctahedra, faces with four equivalent Rb(2)Rb8Ba4 cuboctahedra, faces with six equivalent Ba(1)Rb12 cuboctahedra, and faces with eight equivalent Rb(1)Rb8Ba4 cuboctahedra. All Rb(2)-Ba(1) bond lengths are 4.77 Å. Ba(1) is bonded to four equivalent Rb(2) and eight equivalent Rb(1) atoms to form BaRb12 cuboctahedra that share corners with four equivalent Ba(1)Rb12 cuboctahedra, corners with eight equivalent Rb(2)Rb8Ba4 cuboctahedra, edges with eight equivalent Ba(1)Rb12 cuboctahedra, edges with sixteen equivalent Rb(1)Rb8Ba4 cuboctahedra, faces with four equivalent Ba(1)Rb12 cuboctahedra, faces with six equivalent Rb(2)Rb8Ba4 cuboctahedra, and faces with eight equivalent Rb(1)Rb8Ba4 cuboctahedra.

[CIF] data_Rb3Ba _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.779 _cell_length_b 8.779 _cell_length_c 8.779 _cell_angle_alpha 134.832 _cell_angle_beta 134.832 _cell_angle_gamma 65.791 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Ba _chemical_formula_sum 'Rb3 Ba1' _cell_volume 335.153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.250 0.500 1.0 Rb Rb1 1 0.250 0.750 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Ba Ba3 1 0.000 0.000 0.000 1.0 [/CIF]

Be(CoO2)2

Fd-3m

cubic

Be(CoO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Be(1) is bonded to four equivalent O(1) atoms to form BeO4 tetrahedra that share corners with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Be(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Be(1) and three equivalent Co(1) atoms.

Be(CoO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Be(1) is bonded to four equivalent O(1) atoms to form BeO4 tetrahedra that share corners with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Be(1)-O(1) bond lengths are 1.70 Å. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Be(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. All Co(1)-O(1) bond lengths are 1.90 Å. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Be(1) and three equivalent Co(1) atoms.

[CIF] data_Be(CoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.427 _cell_length_b 5.427 _cell_length_c 5.427 _cell_angle_alpha 60.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be(CoO2)2 _chemical_formula_sum 'Be2 Co4 O8' _cell_volume 113.051 _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 Be Be0 1 0.000 0.000 0.000 1.0 Be Be1 1 0.250 0.500 0.250 1.0 Co Co2 1 0.625 0.250 0.125 1.0 Co Co3 1 0.625 0.250 0.625 1.0 Co Co4 1 0.625 0.750 0.625 1.0 Co Co5 1 0.125 0.750 0.625 1.0 O O6 1 0.867 0.245 0.378 1.0 O O7 1 0.872 0.255 0.872 1.0 O O8 1 0.872 0.745 0.383 1.0 O O9 1 0.378 0.245 0.378 1.0 O O10 1 0.378 0.755 0.378 1.0 O O11 1 0.383 0.255 0.872 1.0 O O12 1 0.872 0.745 0.872 1.0 O O13 1 0.378 0.755 0.867 1.0 [/CIF]

BaCrP2O7

P-1

triclinic

BaCrP2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), one O(7), two equivalent O(5), and three equivalent O(3) atoms. Cr(1) is bonded to one O(1), one O(5), one O(6), and two equivalent O(7) atoms to form distorted CrO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one Cr(1)O5 square pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O5 square pyramids and a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O5 square pyramids and a cornercorner with one P(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cr(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Cr(1), and one P(1) atom.

BaCrP2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), one O(7), two equivalent O(5), and three equivalent O(3) atoms. The Ba(1)-O(1) bond length is 2.82 Å. The Ba(1)-O(4) bond length is 2.71 Å. The Ba(1)-O(6) bond length is 2.93 Å. The Ba(1)-O(7) bond length is 2.94 Å. There is one shorter (2.89 Å) and one longer (3.07 Å) Ba(1)-O(5) bond length. There are a spread of Ba(1)-O(3) bond distances ranging from 2.83-2.96 Å. Cr(1) is bonded to one O(1), one O(5), one O(6), and two equivalent O(7) atoms to form distorted CrO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one Cr(1)O5 square pyramid. The Cr(1)-O(1) bond length is 2.07 Å. The Cr(1)-O(5) bond length is 2.10 Å. The Cr(1)-O(6) bond length is 2.07 Å. There is one shorter (2.11 Å) and one longer (2.47 Å) Cr(1)-O(7) 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(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O5 square pyramids and a cornercorner with one P(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.64 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O5 square pyramids and a cornercorner with one P(1)O4 tetrahedra. The P(2)-O(2) bond length is 1.63 Å. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cr(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Cr(1), and one P(1) atom.

[CIF] data_BaCrP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.440 _cell_length_b 7.557 _cell_length_c 7.693 _cell_angle_alpha 103.219 _cell_angle_beta 90.973 _cell_angle_gamma 94.468 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCrP2O7 _chemical_formula_sum 'Ba2 Cr2 P4 O14' _cell_volume 306.709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.789 0.723 0.068 1.0 Ba Ba1 1 0.211 0.277 0.932 1.0 Cr Cr2 1 0.808 0.853 0.598 1.0 Cr Cr3 1 0.192 0.147 0.402 1.0 P P4 1 0.282 0.685 0.399 1.0 P P5 1 0.718 0.315 0.601 1.0 P P6 1 0.299 0.765 0.787 1.0 P P7 1 0.701 0.235 0.213 1.0 O O8 1 0.543 0.779 0.393 1.0 O O9 1 0.457 0.221 0.607 1.0 O O10 1 0.268 0.625 0.591 1.0 O O11 1 0.732 0.375 0.409 1.0 O O12 1 0.284 0.651 0.926 1.0 O O13 1 0.716 0.349 0.074 1.0 O O14 1 0.224 0.514 0.255 1.0 O O15 1 0.776 0.486 0.745 1.0 O O16 1 0.916 0.110 0.200 1.0 O O17 1 0.084 0.890 0.800 1.0 O O18 1 0.448 0.125 0.204 1.0 O O19 1 0.552 0.875 0.796 1.0 O O20 1 0.917 0.176 0.594 1.0 O O21 1 0.083 0.824 0.406 1.0 [/CIF]

LiCaNiF6

P-31c

trigonal

LiCaNiF6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 55°. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Ni(1) atom.

LiCaNiF6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li(1)-F(1) bond lengths are 2.04 Å. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. All Ca(1)-F(1) bond lengths are 2.30 Å. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni(1)-F(1) bond lengths are 1.92 Å. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Ni(1) atom.

[CIF] data_LiCaNiF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.148 _cell_length_b 5.148 _cell_length_c 9.870 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaNiF6 _chemical_formula_sum 'Li2 Ca2 Ni2 F12' _cell_volume 226.535 _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 0.333 0.667 0.250 1.0 Li Li1 1 0.667 0.333 0.750 1.0 Ca Ca2 1 0.000 0.000 0.000 1.0 Ca Ca3 1 0.000 0.000 0.500 1.0 Ni Ni4 1 0.333 0.667 0.750 1.0 Ni Ni5 1 0.667 0.333 0.250 1.0 F F6 1 0.367 0.019 0.140 1.0 F F7 1 0.633 0.652 0.640 1.0 F F8 1 0.348 0.981 0.640 1.0 F F9 1 0.019 0.367 0.640 1.0 F F10 1 0.981 0.633 0.360 1.0 F F11 1 0.981 0.348 0.140 1.0 F F12 1 0.652 0.633 0.140 1.0 F F13 1 0.652 0.019 0.360 1.0 F F14 1 0.019 0.652 0.860 1.0 F F15 1 0.367 0.348 0.360 1.0 F F16 1 0.633 0.981 0.860 1.0 F F17 1 0.348 0.367 0.860 1.0 [/CIF]

BaSrCeSnO6

F-43m

cubic

BaSrCeSnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Sn(1) is bonded to six equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Ce(1), and one Sn(1) atom.

BaSrCeSnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.04 Å. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sn(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 3.04 Å. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-O(1) bond lengths are 2.22 Å. Sn(1) is bonded to six equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sn(1)-O(1) bond lengths are 2.08 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Ce(1), and one Sn(1) atom.

[CIF] data_BaSrCeSnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.083 _cell_length_b 6.083 _cell_length_c 6.083 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrCeSnO6 _chemical_formula_sum 'Ba1 Sr1 Ce1 Sn1 O6' _cell_volume 159.176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.750 1.0 Sr Sr1 1 0.250 0.250 0.250 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Sn Sn3 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]

LaMnSi

P4/nmm

tetragonal

LaMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Mn(1) and five equivalent Si(1) atoms. Mn(1) is bonded to four equivalent La(1) and four equivalent Si(1) atoms to form a mixture of distorted edge and face-sharing MnLa4Si4 tetrahedra. Si(1) is bonded in a 9-coordinate geometry to five equivalent La(1) and four equivalent Mn(1) atoms.

LaMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Mn(1) and five equivalent Si(1) atoms. All La(1)-Mn(1) bond lengths are 3.19 Å. There are four shorter (3.20 Å) and one longer (3.36 Å) La(1)-Si(1) bond length. Mn(1) is bonded to four equivalent La(1) and four equivalent Si(1) atoms to form a mixture of distorted edge and face-sharing MnLa4Si4 tetrahedra. All Mn(1)-Si(1) bond lengths are 2.58 Å. Si(1) is bonded in a 9-coordinate geometry to five equivalent La(1) and four equivalent Mn(1) atoms.

[CIF] data_LaMnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.326 _cell_length_b 4.326 _cell_length_c 7.114 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnSi _chemical_formula_sum 'La2 Mn2 Si2' _cell_volume 133.110 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.500 0.330 1.0 La La1 1 0.500 0.000 0.670 1.0 Mn Mn2 1 0.000 0.000 0.000 1.0 Mn Mn3 1 0.500 0.500 0.000 1.0 Si Si4 1 0.000 0.500 0.802 1.0 Si Si5 1 0.500 0.000 0.198 1.0 [/CIF]

Li9Mn2Co5O16

P1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(4), two equivalent O(1), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Li site, Li(2) is bonded to one O(16), one O(5), two equivalent O(10), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the third Li site, Li(3) is bonded to one O(12), one O(6), two equivalent O(11), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the fourth Li site, Li(4) is bonded to one O(3), one O(9), two equivalent O(12), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the fifth Li site, Li(5) is bonded to one O(10), one O(7), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth Li site, Li(6) is bonded to one O(1), one O(11), two equivalent O(14), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the seventh Li site, Li(7) is bonded to one O(13), one O(8), two equivalent O(15), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the eighth Li site, Li(8) is bonded to one O(15), one O(2), two equivalent O(16), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the ninth Li site, Li(9) is bonded to one O(10), one O(4), two equivalent O(16), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(15), one O(6), two equivalent O(1), and two equivalent O(13) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Mn site, Mn(2) is bonded to one O(8), one O(9), two equivalent O(14), and two equivalent O(2) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(5), two equivalent O(12), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Co site, Co(2) is bonded to one O(12), one O(2), two equivalent O(5), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Co site, Co(3) is bonded to one O(13), one O(3), two equivalent O(10), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth Co site, Co(4) is bonded to one O(14), one O(7), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth Co site, Co(5) is bonded to one O(1), one O(16), two equivalent O(15), and two equivalent O(4) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(6), two equivalent Li(1), two equivalent Mn(1), and one Co(5) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(16)Li5Co octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(2), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(15)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(3), two equivalent Li(9), and one Co(3) atom to form OLi5Co octahedra that share a cornercorner with one O(13)Li3Mn2Co octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(16)Li5Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li5Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(9), two equivalent Li(4), and two equivalent Co(5) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(14)Li3Mn2Co octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(16)Li5Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(5), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(16)Li5Co octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(6), one Mn(1), and two equivalent Co(3) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(15)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(7), one Co(4), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Mn2Co octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(7), two equivalent Li(8), one Mn(2), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(13)Li3Mn2Co octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(16)Li5Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li5Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(5), one Li(9), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(16)Li5Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eleventh O site, O(11) is bonded to one Li(6), two equivalent Li(3), one Co(1), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the twelfth O site, O(12) is bonded to one Li(3), two equivalent Li(4), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the thirteenth O site, O(13) is bonded to one Li(7), two equivalent Li(5), two equivalent Mn(1), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded to one Li(1), two equivalent Li(6), two equivalent Mn(2), and one Co(4) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifteenth O site, O(15) is bonded to one Li(8), two equivalent Li(7), one Mn(1), and two equivalent Co(5) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixteenth O site, O(16) is bonded to one Li(2), two equivalent Li(8), two equivalent Li(9), and one Co(5) atom to form OLi5Co octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, and edges with two equivalent O(16)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(4), two equivalent O(1), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Li(1)-O(14) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.00 Å. Both Li(1)-O(1) bond lengths are 2.16 Å. There is one shorter (2.14 Å) and one longer (2.26 Å) Li(1)-O(9) bond length. In the second Li site, Li(2) is bonded to one O(16), one O(5), two equivalent O(10), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Li(2)-O(16) bond length is 2.20 Å. The Li(2)-O(5) bond length is 2.15 Å. There is one shorter (2.17 Å) and one longer (2.19 Å) Li(2)-O(10) bond length. There is one shorter (2.16 Å) and one longer (2.21 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to one O(12), one O(6), two equivalent O(11), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Li(3)-O(12) bond length is 2.11 Å. The Li(3)-O(6) bond length is 2.08 Å. There is one shorter (2.13 Å) and one longer (2.25 Å) Li(3)-O(11) bond length. There is one shorter (2.07 Å) and one longer (2.13 Å) Li(3)-O(3) bond length. In the fourth Li site, Li(4) is bonded to one O(3), one O(9), two equivalent O(12), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Li(4)-O(3) bond length is 2.19 Å. The Li(4)-O(9) bond length is 2.13 Å. There is one shorter (2.14 Å) and one longer (2.26 Å) Li(4)-O(12) bond length. There is one shorter (2.17 Å) and one longer (2.19 Å) Li(4)-O(4) bond length. In the fifth Li site, Li(5) is bonded to one O(10), one O(7), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(5)-O(10) bond length is 2.01 Å. The Li(5)-O(7) bond length is 2.10 Å. Both Li(5)-O(13) bond lengths are 2.17 Å. There is one shorter (2.13 Å) and one longer (2.23 Å) Li(5)-O(5) bond length. In the sixth Li site, Li(6) is bonded to one O(1), one O(11), two equivalent O(14), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(6)-O(1) bond length is 2.21 Å. The Li(6)-O(11) bond length is 2.08 Å. There is one shorter (2.14 Å) and one longer (2.18 Å) Li(6)-O(14) bond length. There is one shorter (2.16 Å) and one longer (2.18 Å) Li(6)-O(6) bond length. In the seventh Li site, Li(7) is bonded to one O(13), one O(8), two equivalent O(15), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(7)-O(13) bond length is 2.21 Å. The Li(7)-O(8) bond length is 2.07 Å. There is one shorter (2.17 Å) and one longer (2.18 Å) Li(7)-O(15) bond length. There is one shorter (2.10 Å) and one longer (2.24 Å) Li(7)-O(7) bond length. In the eighth Li site, Li(8) is bonded to one O(15), one O(2), two equivalent O(16), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(8)-O(15) bond length is 2.07 Å. The Li(8)-O(2) bond length is 2.14 Å. There is one shorter (2.07 Å) and one longer (2.12 Å) Li(8)-O(16) bond length. There is one shorter (2.14 Å) and one longer (2.28 Å) Li(8)-O(8) bond length. In the ninth Li site, Li(9) is bonded to one O(10), one O(4), two equivalent O(16), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Li(9)-O(10) bond length is 2.02 Å. The Li(9)-O(4) bond length is 2.02 Å. There is one shorter (2.10 Å) and one longer (2.22 Å) Li(9)-O(16) bond length. There is one shorter (2.10 Å) and one longer (2.21 Å) Li(9)-O(3) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(15), one O(6), two equivalent O(1), and two equivalent O(13) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Mn(1)-O(15) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.93 Å. There is one shorter (2.00 Å) and one longer (2.19 Å) Mn(1)-O(1) bond length. There is one shorter (1.99 Å) and one longer (2.19 Å) Mn(1)-O(13) bond length. In the second Mn site, Mn(2) is bonded to one O(8), one O(9), two equivalent O(14), and two equivalent O(2) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Mn(2)-O(8) bond length is 1.95 Å. The Mn(2)-O(9) bond length is 1.95 Å. There is one shorter (1.99 Å) and one longer (2.23 Å) Mn(2)-O(14) bond length. There is one shorter (1.98 Å) and one longer (2.23 Å) Mn(2)-O(2) bond length. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(5), two equivalent O(12), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. The Co(1)-O(11) bond length is 1.94 Å. The Co(1)-O(5) bond length is 1.93 Å. There is one shorter (2.05 Å) and one longer (2.12 Å) Co(1)-O(12) bond length. There is one shorter (2.06 Å) and one longer (2.13 Å) Co(1)-O(7) bond length. In the second Co site, Co(2) is bonded to one O(12), one O(2), two equivalent O(5), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Co(2)-O(12) bond length is 1.95 Å. The Co(2)-O(2) bond length is 1.97 Å. There is one shorter (2.05 Å) and one longer (2.11 Å) Co(2)-O(5) bond length. There is one shorter (2.04 Å) and one longer (2.11 Å) Co(2)-O(9) bond length. In the third Co site, Co(3) is bonded to one O(13), one O(3), two equivalent O(10), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Co(3)-O(13) bond length is 1.96 Å. The Co(3)-O(3) bond length is 1.74 Å. There is one shorter (1.91 Å) and one longer (2.09 Å) Co(3)-O(10) bond length. There is one shorter (2.03 Å) and one longer (2.26 Å) Co(3)-O(6) bond length. In the fourth Co site, Co(4) is bonded to one O(14), one O(7), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Co(4)-O(14) bond length is 1.97 Å. The Co(4)-O(7) bond length is 1.95 Å. There is one shorter (2.04 Å) and one longer (2.11 Å) Co(4)-O(11) bond length. There is one shorter (2.04 Å) and one longer (2.11 Å) Co(4)-O(8) bond length. In the fifth Co site, Co(5) is bonded to one O(1), one O(16), two equivalent O(15), and two equivalent O(4) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Co(5)-O(1) bond length is 1.96 Å. The Co(5)-O(16) bond length is 1.74 Å. There is one shorter (2.03 Å) and one longer (2.25 Å) Co(5)-O(15) bond length. There is one shorter (1.91 Å) and one longer (2.09 Å) Co(5)-O(4) bond length. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(6), two equivalent Li(1), two equivalent Mn(1), and one Co(5) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(16)Li5Co octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(2), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(15)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(3), two equivalent Li(9), and one Co(3) atom to form OLi5Co octahedra that share a cornercorner with one O(13)Li3Mn2Co octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(16)Li5Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li5Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(9), two equivalent Li(4), and two equivalent Co(5) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(14)Li3Mn2Co octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(16)Li5Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(5), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(16)Li5Co octahedra, corners with two equivalent O(13)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(6), one Mn(1), and two equivalent Co(3) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(15)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3Mn2Co octahedra, corners with two equivalent O(10)Li4Co2 octahedra, an edgeedge with one O(14)Li3Mn2Co octahedra, an edgeedge with one O(10)Li4Co2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(7), one Co(4), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Mn2Co octahedra, a cornercorner with one O(10)Li4Co2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(7), two equivalent Li(8), one Mn(2), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(13)Li3Mn2Co octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(16)Li5Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li5Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, and edges with two equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Li(1), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(5), one Li(9), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(16)Li5Co octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eleventh O site, O(11) is bonded to one Li(6), two equivalent Li(3), one Co(1), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, and edges with two equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the twelfth O site, O(12) is bonded to one Li(3), two equivalent Li(4), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the thirteenth O site, O(13) is bonded to one Li(7), two equivalent Li(5), two equivalent Mn(1), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(8)Li3MnCo2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded to one Li(1), two equivalent Li(6), two equivalent Mn(2), and one Co(4) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(14)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifteenth O site, O(15) is bonded to one Li(8), two equivalent Li(7), one Mn(1), and two equivalent Co(5) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(13)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixteenth O site, O(16) is bonded to one Li(2), two equivalent Li(8), two equivalent Li(9), and one Co(5) atom to form OLi5Co octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, edges with two equivalent O(10)Li4Co2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, and edges with two equivalent O(16)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.016 _cell_length_b 10.026 _cell_length_c 10.123 _cell_angle_alpha 106.843 _cell_angle_beta 91.179 _cell_angle_gamma 91.866 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 292.714 _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 0.999 0.251 0.247 1.0 Li Li1 1 0.499 0.502 0.756 1.0 Li Li2 1 0.004 0.750 0.246 1.0 Li Li3 1 0.501 0.498 0.244 1.0 Li Li4 1 0.002 0.749 0.752 1.0 Li Li5 1 0.503 0.998 0.251 1.0 Li Li6 1 0.498 0.002 0.749 1.0 Li Li7 1 0.995 0.249 0.755 1.0 Li Li8 1 0.000 0.500 0.000 1.0 Mn Mn9 1 0.000 1.000 1.000 1.0 Mn Mn10 1 0.500 0.251 0.500 1.0 Co Co11 1 0.500 0.749 0.500 1.0 Co Co12 1 0.998 0.502 0.500 1.0 Co Co13 1 0.507 0.738 0.999 1.0 Co Co14 1 0.002 0.998 0.500 1.0 Co Co15 1 0.493 0.262 0.001 1.0 O O16 1 0.476 0.130 0.111 1.0 O O17 1 0.964 0.377 0.618 1.0 O O18 1 0.496 0.640 0.115 1.0 O O19 1 0.974 0.365 0.115 1.0 O O20 1 0.504 0.626 0.615 1.0 O O21 1 0.976 0.875 0.114 1.0 O O22 1 0.006 0.874 0.617 1.0 O O23 1 0.507 0.122 0.613 1.0 O O24 1 0.493 0.377 0.387 1.0 O O25 1 0.028 0.635 0.885 1.0 O O26 1 0.496 0.875 0.385 1.0 O O27 1 0.994 0.626 0.382 1.0 O O28 1 0.524 0.871 0.889 1.0 O O29 1 0.035 0.123 0.383 1.0 O O30 1 0.022 0.125 0.886 1.0 O O31 1 0.504 0.360 0.885 1.0 [/CIF]

RbMg14FeO16

P4/mmm

tetragonal

RbMg14FeO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. Rb(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form RbO6 octahedra that share corners with two equivalent Rb(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Rb(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Rb(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra, an edgeedge with one Rb(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and one Fe(1) atom to form OMg5Fe octahedra that share corners with two equivalent O(2)RbMg5 octahedra, corners with four equivalent O(1)Mg5Fe octahedra, edges with two equivalent O(4)Mg4Fe2 octahedra, edges with two equivalent O(1)Mg5Fe octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with two equivalent O(2)RbMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Rb(1), one Mg(1), two equivalent Mg(3), and two equivalent Mg(4) atoms to form ORbMg5 octahedra that share corners with two equivalent O(1)Mg5Fe octahedra, corners with four equivalent O(2)RbMg5 octahedra, edges with two equivalent O(1)Mg5Fe octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with two equivalent O(6)Rb2Mg4 octahedra, edges with two equivalent O(2)RbMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(4)Mg4Fe2 octahedra, an edgeedge with one O(6)Rb2Mg4 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)Mg5Fe octahedra, and edges with four equivalent O(2)RbMg5 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to four equivalent Mg(2) and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Mg4Fe2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)Mg5Fe octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) 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 two equivalent O(4)Mg4Fe2 octahedra, corners with two equivalent O(5)Mg6 octahedra, corners with two equivalent O(6)Rb2Mg4 octahedra, edges with four equivalent O(1)Mg5Fe octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(2)RbMg5 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Rb(1) and four equivalent Mg(3) atoms to form ORb2Mg4 octahedra that share corners with two equivalent O(6)Rb2Mg4 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(2)RbMg5 octahedra. The corner-sharing octahedra are not tilted.

RbMg14FeO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. Rb(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form RbO6 octahedra that share corners with two equivalent Rb(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Rb(1)-O(6) bond lengths are 2.20 Å. All Rb(1)-O(2) bond lengths are 2.44 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Rb(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.27 Å. Both Mg(1)-O(2) bond lengths are 1.91 Å. Both Mg(1)-O(5) bond lengths are 2.20 Å. In the second Mg site, Mg(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Mg(2)-O(4) bond length is 2.19 Å. The Mg(2)-O(5) bond length is 2.17 Å. Both Mg(2)-O(1) bond lengths are 2.20 Å. Both Mg(2)-O(3) bond lengths are 2.17 Å. In the third Mg site, Mg(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Rb(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. The Mg(3)-O(5) bond length is 2.10 Å. The Mg(3)-O(6) bond length is 2.25 Å. Both Mg(3)-O(2) bond lengths are 2.20 Å. Both Mg(3)-O(3) bond lengths are 2.19 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(4)O6 octahedra, an edgeedge with one Rb(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. Both Mg(4)-O(1) bond lengths are 2.17 Å. Both Mg(4)-O(2) bond lengths are 2.20 Å. Both Mg(4)-O(3) bond lengths are 2.20 Å. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with eight equivalent Mg(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(4) bond lengths are 2.20 Å. All Fe(1)-O(1) bond lengths are 2.08 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and one Fe(1) atom to form OMg5Fe octahedra that share corners with two equivalent O(2)RbMg5 octahedra, corners with four equivalent O(1)Mg5Fe octahedra, edges with two equivalent O(4)Mg4Fe2 octahedra, edges with two equivalent O(1)Mg5Fe octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with two equivalent O(2)RbMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Rb(1), one Mg(1), two equivalent Mg(3), and two equivalent Mg(4) atoms to form ORbMg5 octahedra that share corners with two equivalent O(1)Mg5Fe octahedra, corners with four equivalent O(2)RbMg5 octahedra, edges with two equivalent O(1)Mg5Fe octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with two equivalent O(6)Rb2Mg4 octahedra, edges with two equivalent O(2)RbMg5 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(4)Mg4Fe2 octahedra, an edgeedge with one O(6)Rb2Mg4 octahedra, edges with two equivalent O(5)Mg6 octahedra, edges with four equivalent O(1)Mg5Fe octahedra, and edges with four equivalent O(2)RbMg5 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to four equivalent Mg(2) and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Mg4Fe2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(1)Mg5Fe octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) 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 two equivalent O(4)Mg4Fe2 octahedra, corners with two equivalent O(5)Mg6 octahedra, corners with two equivalent O(6)Rb2Mg4 octahedra, edges with four equivalent O(1)Mg5Fe octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(2)RbMg5 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Rb(1) and four equivalent Mg(3) atoms to form ORb2Mg4 octahedra that share corners with two equivalent O(6)Rb2Mg4 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with eight equivalent O(2)RbMg5 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_RbMg14FeO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.707 _cell_length_b 8.707 _cell_length_c 4.391 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMg14FeO16 _chemical_formula_sum 'Rb1 Mg14 Fe1 O16' _cell_volume 332.942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.500 0.500 0.000 1.0 Mg Mg1 1 0.000 0.500 0.000 1.0 Mg Mg2 1 0.500 0.000 0.000 1.0 Mg Mg3 1 0.000 0.251 0.500 1.0 Mg Mg4 1 0.000 0.749 0.500 1.0 Mg Mg5 1 0.500 0.242 0.500 1.0 Mg Mg6 1 0.500 0.758 0.500 1.0 Mg Mg7 1 0.251 0.000 0.500 1.0 Mg Mg8 1 0.242 0.500 0.500 1.0 Mg Mg9 1 0.749 0.000 0.500 1.0 Mg Mg10 1 0.758 0.500 0.500 1.0 Mg Mg11 1 0.250 0.250 0.000 1.0 Mg Mg12 1 0.250 0.750 0.000 1.0 Mg Mg13 1 0.750 0.250 0.000 1.0 Mg Mg14 1 0.750 0.750 0.000 1.0 Fe Fe15 1 0.000 0.000 0.000 1.0 O O16 1 0.239 0.000 0.000 1.0 O O17 1 0.219 0.500 0.000 1.0 O O18 1 0.761 0.000 0.000 1.0 O O19 1 0.781 0.500 0.000 1.0 O O20 1 0.249 0.249 0.500 1.0 O O21 1 0.249 0.751 0.500 1.0 O O22 1 0.751 0.249 0.500 1.0 O O23 1 0.751 0.751 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.239 0.000 1.0 O O29 1 0.000 0.761 0.000 1.0 O O30 1 0.500 0.219 0.000 1.0 O O31 1 0.500 0.781 0.000 1.0 [/CIF]

NaSn2Cl5

Pnnm

orthorhombic

NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms to form NaCl6 octahedra that share corners with four equivalent Sn(1)Cl5 square pyramids and edges with two equivalent Na(1)Cl6 octahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted SnCl5 square pyramids that share corners with four equivalent Na(1)Cl6 octahedra and an edgeedge with one Sn(1)Cl5 square pyramid. The corner-sharing octahedral tilt angles range from 54-80°. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Cl(4) and two equivalent Cl(3) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Sn(1) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Sn(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sn(1), and one Sn(2) atom. In the fourth Cl site, Cl(4) is bonded in a trigonal planar geometry to two equivalent Na(1) and one Sn(2) atom.

NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms to form NaCl6 octahedra that share corners with four equivalent Sn(1)Cl5 square pyramids and edges with two equivalent Na(1)Cl6 octahedra. Both Na(1)-Cl(1) bond lengths are 2.82 Å. Both Na(1)-Cl(3) bond lengths are 2.86 Å. Both Na(1)-Cl(4) bond lengths are 2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted SnCl5 square pyramids that share corners with four equivalent Na(1)Cl6 octahedra and an edgeedge with one Sn(1)Cl5 square pyramid. The corner-sharing octahedral tilt angles range from 54-80°. The Sn(1)-Cl(1) bond length is 2.55 Å. Both Sn(1)-Cl(2) bond lengths are 2.71 Å. Both Sn(1)-Cl(3) bond lengths are 3.06 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Cl(4) and two equivalent Cl(3) atoms. The Sn(2)-Cl(4) bond length is 2.58 Å. Both Sn(2)-Cl(3) bond lengths are 2.59 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Sn(1) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Sn(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sn(1), and one Sn(2) atom. In the fourth Cl site, Cl(4) is bonded in a trigonal planar geometry to two equivalent Na(1) and one Sn(2) atom.

[CIF] data_NaSn2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.355 _cell_length_b 8.736 _cell_length_c 11.970 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSn2Cl5 _chemical_formula_sum 'Na4 Sn8 Cl20' _cell_volume 873.627 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.252 0.500 1.0 Na Na1 1 0.500 0.248 0.000 1.0 Na Na2 1 0.000 0.748 0.500 1.0 Na Na3 1 0.500 0.752 0.000 1.0 Sn Sn4 1 0.953 0.000 0.832 1.0 Sn Sn5 1 0.048 0.500 0.173 1.0 Sn Sn6 1 0.548 0.000 0.327 1.0 Sn Sn7 1 0.952 0.500 0.827 1.0 Sn Sn8 1 0.452 0.000 0.673 1.0 Sn Sn9 1 0.547 0.500 0.332 1.0 Sn Sn10 1 0.047 0.000 0.168 1.0 Sn Sn11 1 0.453 0.500 0.668 1.0 Cl Cl12 1 0.163 0.500 0.600 1.0 Cl Cl13 1 0.500 0.702 0.500 1.0 Cl Cl14 1 0.000 0.798 0.000 1.0 Cl Cl15 1 0.500 0.298 0.500 1.0 Cl Cl16 1 0.000 0.202 0.000 1.0 Cl Cl17 1 0.837 0.500 0.400 1.0 Cl Cl18 1 0.337 0.000 0.100 1.0 Cl Cl19 1 0.170 0.717 0.294 1.0 Cl Cl20 1 0.830 0.283 0.706 1.0 Cl Cl21 1 0.330 0.217 0.794 1.0 Cl Cl22 1 0.170 0.283 0.294 1.0 Cl Cl23 1 0.670 0.217 0.206 1.0 Cl Cl24 1 0.830 0.717 0.706 1.0 Cl Cl25 1 0.670 0.783 0.206 1.0 Cl Cl26 1 0.686 0.500 0.935 1.0 Cl Cl27 1 0.330 0.783 0.794 1.0 Cl Cl28 1 0.814 0.000 0.435 1.0 Cl Cl29 1 0.314 0.500 0.065 1.0 Cl Cl30 1 0.186 0.000 0.565 1.0 Cl Cl31 1 0.663 0.000 0.900 1.0 [/CIF]

La3Cu4(As2O)2

I4/mmm

tetragonal

La3Cu4(As2O)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent As(2) and four equivalent O(1) atoms. In the second La site, La(2) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent As(1) atoms. Cu(1) is bonded to two equivalent La(2), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted face, corner, and edge-sharing CuLa2As4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to four equivalent La(2), four equivalent Cu(1), and one As(1) atom. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. O(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

La3Cu4(As2O)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent As(2) and four equivalent O(1) atoms. All La(1)-As(2) bond lengths are 3.44 Å. All La(1)-O(1) bond lengths are 2.39 Å. In the second La site, La(2) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent As(1) atoms. All La(2)-Cu(1) bond lengths are 3.36 Å. All La(2)-As(1) bond lengths are 3.18 Å. Cu(1) is bonded to two equivalent La(2), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted face, corner, and edge-sharing CuLa2As4 tetrahedra. Both Cu(1)-As(1) bond lengths are 2.49 Å. Both Cu(1)-As(2) bond lengths are 2.45 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to four equivalent La(2), four equivalent Cu(1), and one As(1) atom. The As(1)-As(1) bond length is 2.52 Å. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. O(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

[CIF] data_La3Cu4(As2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.126 _cell_length_b 4.126 _cell_length_c 14.315 _cell_angle_alpha 98.286 _cell_angle_beta 98.286 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Cu4(As2O)2 _chemical_formula_sum 'La3 Cu4 As4 O2' _cell_volume 238.616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.293 0.293 0.587 1.0 La La1 1 0.707 0.707 0.413 1.0 La La2 1 0.000 0.000 0.000 1.0 Cu Cu3 1 0.095 0.595 0.189 1.0 Cu Cu4 1 0.905 0.405 0.811 1.0 Cu Cu5 1 0.595 0.095 0.189 1.0 Cu Cu6 1 0.405 0.905 0.811 1.0 As As7 1 0.455 0.455 0.910 1.0 As As8 1 0.545 0.545 0.090 1.0 As As9 1 0.142 0.142 0.283 1.0 As As10 1 0.858 0.858 0.717 1.0 O O11 1 0.250 0.750 0.500 1.0 O O12 1 0.750 0.250 0.500 1.0 [/CIF]

Mg6HfCuO8

P4/mmm

tetragonal

Mg6HfCuO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. 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)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. 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, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Hf(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Cu(1) atom to form OMg5Cu octahedra that share corners with six equivalent O(1)Mg5Cu octahedra, edges with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Hf(1) atom to form OHfMg5 octahedra that share corners with six equivalent O(2)HfMg5 octahedra, edges with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(1)Mg5Cu octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Hf(1), and two equivalent Cu(1) atoms to form OHf2Mg2Cu2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(1)Mg5Cu octahedra. The corner-sharing octahedra are not tilted. 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 two equivalent O(3)Hf2Mg2Cu2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(1)Mg5Cu octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6HfCuO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.05 Å. All Mg(1)-O(4) bond lengths are 2.14 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent 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)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.24 Å. All Mg(2)-O(4) bond lengths are 2.14 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Mg(3)-O(3) bond length is 2.33 Å. The Mg(3)-O(4) bond length is 2.15 Å. Both Mg(3)-O(1) bond lengths are 2.15 Å. Both Mg(3)-O(2) bond lengths are 2.15 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, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Hf(1)-O(2) bond lengths are 2.24 Å. All Hf(1)-O(3) bond lengths are 2.14 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Hf(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(1) bond lengths are 2.43 Å. All Cu(1)-O(3) bond lengths are 2.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Cu(1) atom to form OMg5Cu octahedra that share corners with six equivalent O(1)Mg5Cu octahedra, edges with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Hf(1) atom to form OHfMg5 octahedra that share corners with six equivalent O(2)HfMg5 octahedra, edges with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(1)Mg5Cu octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Hf(1), and two equivalent Cu(1) atoms to form OHf2Mg2Cu2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(3)Hf2Mg2Cu2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(1)Mg5Cu octahedra. The corner-sharing octahedra are not tilted. 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 two equivalent O(3)Hf2Mg2Cu2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(1)Mg5Cu octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_HfMg6CuO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.963 _cell_length_b 4.287 _cell_length_c 4.287 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg6CuO8 _chemical_formula_sum 'Hf1 Mg6 Cu1 O8' _cell_volume 164.734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy 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 0.260 0.000 0.500 1.0 Mg Mg4 1 0.740 0.000 0.500 1.0 Mg Mg5 1 0.260 0.500 0.000 1.0 Mg Mg6 1 0.740 0.500 0.000 1.0 Cu Cu7 1 0.000 0.000 0.000 1.0 O O8 1 0.271 0.000 0.000 1.0 O O9 1 0.729 0.000 0.000 1.0 O O10 1 0.250 0.500 0.500 1.0 O O11 1 0.750 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

Nd4(FeB2)3

R-3m

trigonal

Nd4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to four equivalent Nd(2), three equivalent Fe(1), and six equivalent B(1) atoms. In the second Nd site, Nd(2) is bonded in a 16-coordinate geometry to four equivalent Nd(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent Nd(1), six equivalent Nd(2), and two equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Nd(2), one Fe(1), and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(2), and three equivalent B(1) atoms.

Nd4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to four equivalent Nd(2), three equivalent Fe(1), and six equivalent B(1) atoms. There are three shorter (3.11 Å) and one longer (3.46 Å) Nd(1)-Nd(2) bond length. All Nd(1)-Fe(1) bond lengths are 3.55 Å. All Nd(1)-B(1) bond lengths are 2.72 Å. In the second Nd site, Nd(2) is bonded in a 16-coordinate geometry to four equivalent Nd(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. All Nd(2)-Fe(1) bond lengths are 3.56 Å. All Nd(2)-Fe(2) bond lengths are 3.23 Å. All Nd(2)-B(1) bond lengths are 2.70 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent Nd(1), six equivalent Nd(2), and two equivalent Fe(2) atoms. Both Fe(1)-Fe(2) bond lengths are 2.62 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Nd(2), one Fe(1), and six equivalent B(1) atoms. All Fe(2)-B(1) bond lengths are 2.13 Å. B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(2), and three equivalent B(1) atoms. There is one shorter (1.79 Å) and two longer (1.80 Å) B(1)-B(1) bond lengths.

[CIF] data_Nd4(FeB2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.383 _cell_length_b 5.383 _cell_length_c 8.140 _cell_angle_alpha 70.690 _cell_angle_beta 70.690 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4(FeB2)3 _chemical_formula_sum 'Nd4 Fe3 B6' _cell_volume 188.813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.743 0.743 0.772 1.0 Nd Nd1 1 0.257 0.257 0.228 1.0 Nd Nd2 1 0.589 0.589 0.232 1.0 Nd Nd3 1 0.411 0.411 0.768 1.0 Fe Fe4 1 0.000 0.000 0.000 1.0 Fe Fe5 1 0.884 0.884 0.348 1.0 Fe Fe6 1 0.116 0.116 0.652 1.0 B B7 1 0.500 0.166 0.500 1.0 B B8 1 0.834 0.500 0.500 1.0 B B9 1 0.166 0.834 0.500 1.0 B B10 1 0.166 0.500 0.500 1.0 B B11 1 0.834 0.166 0.500 1.0 B B12 1 0.500 0.834 0.500 1.0 [/CIF]

La4PbBi2

I-42d

tetragonal

La4PbBi2 crystallizes in the tetragonal I-42d space group. La(1) is bonded in a 6-coordinate geometry to two equivalent Pb(1) and four equivalent Bi(1) atoms. Pb(1) is bonded to eight equivalent La(1) atoms to form distorted PbLa8 hexagonal bipyramids that share corners with eight equivalent Bi(1)La8 hexagonal bipyramids, edges with four equivalent Pb(1)La8 hexagonal bipyramids, and faces with eight equivalent Bi(1)La8 hexagonal bipyramids. Bi(1) is bonded to eight equivalent La(1) atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent Pb(1)La8 hexagonal bipyramids, corners with four equivalent Bi(1)La8 hexagonal bipyramids, edges with four equivalent Bi(1)La8 hexagonal bipyramids, faces with four equivalent Pb(1)La8 hexagonal bipyramids, and faces with four equivalent Bi(1)La8 hexagonal bipyramids.

La4PbBi2 crystallizes in the tetragonal I-42d space group. La(1) is bonded in a 6-coordinate geometry to two equivalent Pb(1) and four equivalent Bi(1) atoms. There is one shorter (3.30 Å) and one longer (3.55 Å) La(1)-Pb(1) bond length. There are a spread of La(1)-Bi(1) bond distances ranging from 3.30-3.55 Å. Pb(1) is bonded to eight equivalent La(1) atoms to form distorted PbLa8 hexagonal bipyramids that share corners with eight equivalent Bi(1)La8 hexagonal bipyramids, edges with four equivalent Pb(1)La8 hexagonal bipyramids, and faces with eight equivalent Bi(1)La8 hexagonal bipyramids. Bi(1) is bonded to eight equivalent La(1) atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent Pb(1)La8 hexagonal bipyramids, corners with four equivalent Bi(1)La8 hexagonal bipyramids, edges with four equivalent Bi(1)La8 hexagonal bipyramids, faces with four equivalent Pb(1)La8 hexagonal bipyramids, and faces with four equivalent Bi(1)La8 hexagonal bipyramids.

[CIF] data_La4Bi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.572 _cell_length_b 8.572 _cell_length_c 8.572 _cell_angle_alpha 109.560 _cell_angle_beta 109.560 _cell_angle_gamma 109.294 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Bi2Pb _chemical_formula_sum 'La8 Bi4 Pb2' _cell_volume 484.897 _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 0.981 0.374 0.251 1.0 La La1 1 0.123 0.730 0.749 1.0 La La2 1 0.627 0.876 0.107 1.0 La La3 1 0.769 0.520 0.893 1.0 La La4 1 0.124 0.231 0.751 1.0 La La5 1 0.480 0.373 0.249 1.0 La La6 1 0.626 0.877 0.607 1.0 La La7 1 0.270 0.019 0.393 1.0 Bi Bi8 1 0.375 0.501 0.626 1.0 Bi Bi9 1 0.875 0.749 0.374 1.0 Bi Bi10 1 0.499 0.125 0.874 1.0 Bi Bi11 1 0.251 0.625 0.126 1.0 Pb Pb12 1 0.750 0.250 0.500 1.0 Pb Pb13 1 0.000 0.000 0.000 1.0 [/CIF]

BaFCl

P4/nmm

tetragonal

BaFCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent Cl(1) and four equivalent F(1) atoms. Cl(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

BaFCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent Cl(1) and four equivalent F(1) atoms. There is one shorter (3.23 Å) and four longer (3.30 Å) Ba(1)-Cl(1) bond lengths. All Ba(1)-F(1) bond lengths are 2.67 Å. Cl(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

[CIF] data_BaClF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.418 _cell_length_b 4.418 _cell_length_c 7.281 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaClF _chemical_formula_sum 'Ba2 Cl2 F2' _cell_volume 142.135 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.795 1.0 Ba Ba1 1 0.250 0.250 0.205 1.0 Cl Cl2 1 0.250 0.250 0.649 1.0 Cl Cl3 1 0.750 0.750 0.351 1.0 F F4 1 0.750 0.250 0.000 1.0 F F5 1 0.250 0.750 0.000 1.0 [/CIF]

TbPt2In

P6_3/mmc

hexagonal

TbPt2In crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded in a 8-coordinate geometry to eight equivalent Pt(1) atoms. Pt(1) is bonded in a 7-coordinate geometry to four equivalent Tb(1) and three equivalent In(1) atoms. In(1) is bonded in a 6-coordinate geometry to six equivalent Pt(1) atoms.

TbPt2In crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded in a 8-coordinate geometry to eight equivalent Pt(1) atoms. There are six shorter (2.99 Å) and two longer (3.08 Å) Tb(1)-Pt(1) bond lengths. Pt(1) is bonded in a 7-coordinate geometry to four equivalent Tb(1) and three equivalent In(1) atoms. All Pt(1)-In(1) bond lengths are 2.75 Å. In(1) is bonded in a 6-coordinate geometry to six equivalent Pt(1) atoms.

[CIF] data_TbInPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.552 _cell_length_b 4.552 _cell_length_c 9.036 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbInPt2 _chemical_formula_sum 'Tb2 In2 Pt4' _cell_volume 162.166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.333 0.667 0.250 1.0 Tb Tb1 1 0.667 0.333 0.750 1.0 In In2 1 0.000 0.000 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 Pt Pt4 1 0.333 0.667 0.909 1.0 Pt Pt5 1 0.667 0.333 0.091 1.0 Pt Pt6 1 0.667 0.333 0.409 1.0 Pt Pt7 1 0.333 0.667 0.591 1.0 [/CIF]

LiAl

Cmce

orthorhombic

LiAl crystallizes in the orthorhombic Cmce space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Al(1) atoms to form distorted edge-sharing LiAl4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent Al(1) and two equivalent Al(2) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Al(2) and four equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 9-coordinate geometry to two equivalent Li(2), two equivalent Li(3), one Al(2), and four equivalent Al(1) atoms. In the second Al site, Al(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and two equivalent Al(2) atoms.

LiAl crystallizes in the orthorhombic Cmce space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Al(1) atoms to form distorted edge-sharing LiAl4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.88 Å) Li(1)-Al(1) bond lengths. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent Al(1) and two equivalent Al(2) atoms. Both Li(2)-Al(1) bond lengths are 2.81 Å. Both Li(2)-Al(2) bond lengths are 2.79 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Al(2) and four equivalent Al(1) atoms. There is one shorter (2.93 Å) and one longer (2.98 Å) Li(3)-Al(2) bond length. There are two shorter (2.77 Å) and two longer (2.82 Å) Li(3)-Al(1) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 9-coordinate geometry to two equivalent Li(2), two equivalent Li(3), one Al(2), and four equivalent Al(1) atoms. The Al(2)-Al(2) bond length is 2.55 Å. There are two shorter (2.64 Å) and two longer (2.70 Å) Al(2)-Al(1) bond lengths. In the second Al site, Al(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and two equivalent Al(2) atoms.

[CIF] data_LiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.868 _cell_length_b 8.868 _cell_length_c 5.901 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 92.320 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl _chemical_formula_sum 'Li12 Al12' _cell_volume 463.633 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.514 0.014 0.750 1.0 Li Li1 1 0.986 0.486 0.250 1.0 Li Li2 1 0.486 0.986 0.250 1.0 Li Li3 1 0.014 0.514 0.750 1.0 Li Li4 1 0.306 0.694 0.500 1.0 Li Li5 1 0.806 0.194 0.000 1.0 Li Li6 1 0.694 0.306 0.500 1.0 Li Li7 1 0.194 0.806 0.000 1.0 Li Li8 1 0.289 0.289 0.391 1.0 Li Li9 1 0.711 0.711 0.609 1.0 Li Li10 1 0.211 0.211 0.891 1.0 Li Li11 1 0.789 0.789 0.109 1.0 Al Al12 1 0.225 0.997 0.537 1.0 Al Al13 1 0.003 0.775 0.463 1.0 Al Al14 1 0.503 0.275 0.037 1.0 Al Al15 1 0.725 0.497 0.963 1.0 Al Al16 1 0.775 0.003 0.463 1.0 Al Al17 1 0.997 0.225 0.537 1.0 Al Al18 1 0.497 0.725 0.963 1.0 Al Al19 1 0.275 0.503 0.037 1.0 Al Al20 1 0.973 0.973 0.791 1.0 Al Al21 1 0.027 0.027 0.209 1.0 Al Al22 1 0.527 0.527 0.291 1.0 Al Al23 1 0.473 0.473 0.709 1.0 [/CIF]

MgFe4(NiO4)2

C2/m

monoclinic

MgFe4(NiO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form OMgFe2Ni2 square pyramids that share corners with five equivalent O(1)MgFe2Ni2 square pyramids, corners with three equivalent O(2)Fe3Ni tetrahedra, a cornercorner with one O(3)MgFe3Ni trigonal bipyramid, edges with three equivalent O(1)MgFe2Ni2 square pyramids, an edgeedge with one O(2)Fe3Ni tetrahedra, and edges with three equivalent O(3)MgFe3Ni trigonal bipyramids. In the second O site, O(2) is bonded to one Fe(1), two equivalent Fe(2), and one Ni(1) atom to form distorted OFe3Ni tetrahedra that share corners with six equivalent O(1)MgFe2Ni2 square pyramids, corners with three equivalent O(2)Fe3Ni tetrahedra, corners with three equivalent O(3)MgFe3Ni trigonal bipyramids, edges with two equivalent O(1)MgFe2Ni2 square pyramids, and an edgeedge with one O(3)MgFe3Ni trigonal bipyramid. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), two equivalent Fe(2), and one Ni(2) atom to form OMgFe3Ni trigonal bipyramids that share corners with two equivalent O(1)MgFe2Ni2 square pyramids, corners with three equivalent O(2)Fe3Ni tetrahedra, corners with four equivalent O(3)MgFe3Ni trigonal bipyramids, edges with six equivalent O(1)MgFe2Ni2 square pyramids, and an edgeedge with one O(2)Fe3Ni tetrahedra.

MgFe4(NiO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Mg(1)-O(3) bond lengths are 2.06 Å. All Mg(1)-O(1) bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 2.14 Å. Both Fe(1)-O(1) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.02 Å. Both Fe(2)-O(2) bond lengths are 1.90 Å. Both Fe(2)-O(3) bond lengths are 2.07 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. Both Ni(1)-O(2) bond lengths are 1.98 Å. All Ni(1)-O(1) bond lengths are 2.12 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Ni(2)-O(3) bond lengths are 2.16 Å. All Ni(2)-O(1) bond lengths are 2.17 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form OMgFe2Ni2 square pyramids that share corners with five equivalent O(1)MgFe2Ni2 square pyramids, corners with three equivalent O(2)Fe3Ni tetrahedra, a cornercorner with one O(3)MgFe3Ni trigonal bipyramid, edges with three equivalent O(1)MgFe2Ni2 square pyramids, an edgeedge with one O(2)Fe3Ni tetrahedra, and edges with three equivalent O(3)MgFe3Ni trigonal bipyramids. In the second O site, O(2) is bonded to one Fe(1), two equivalent Fe(2), and one Ni(1) atom to form distorted OFe3Ni tetrahedra that share corners with six equivalent O(1)MgFe2Ni2 square pyramids, corners with three equivalent O(2)Fe3Ni tetrahedra, corners with three equivalent O(3)MgFe3Ni trigonal bipyramids, edges with two equivalent O(1)MgFe2Ni2 square pyramids, and an edgeedge with one O(3)MgFe3Ni trigonal bipyramid. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), two equivalent Fe(2), and one Ni(2) atom to form OMgFe3Ni trigonal bipyramids that share corners with two equivalent O(1)MgFe2Ni2 square pyramids, corners with three equivalent O(2)Fe3Ni tetrahedra, corners with four equivalent O(3)MgFe3Ni trigonal bipyramids, edges with six equivalent O(1)MgFe2Ni2 square pyramids, and an edgeedge with one O(2)Fe3Ni tetrahedra.

[CIF] data_MgFe4(NiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.812 _cell_length_b 5.846 _cell_length_c 6.223 _cell_angle_alpha 61.985 _cell_angle_beta 63.044 _cell_angle_gamma 59.810 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe4(NiO4)2 _chemical_formula_sum 'Mg1 Fe4 Ni2 O8' _cell_volume 154.676 _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 0.125 0.125 0.625 1.0 Fe Fe1 1 0.967 0.974 0.086 1.0 Fe Fe2 1 0.283 0.276 0.164 1.0 Fe Fe3 1 0.625 0.125 0.625 1.0 Fe Fe4 1 0.625 0.625 0.625 1.0 Ni Ni5 1 0.125 0.625 0.625 1.0 Ni Ni6 1 0.625 0.625 0.125 1.0 O O7 1 0.381 0.365 0.390 1.0 O O8 1 0.417 0.390 0.803 1.0 O O9 1 0.381 0.864 0.390 1.0 O O10 1 0.862 0.371 0.397 1.0 O O11 1 0.388 0.879 0.853 1.0 O O12 1 0.869 0.386 0.860 1.0 O O13 1 0.833 0.860 0.447 1.0 O O14 1 0.869 0.885 0.860 1.0 [/CIF]

Hf2SnC

P6_3/mmc

hexagonal

Hf2SnC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded in a 3-coordinate geometry to three equivalent Sn(1) and three equivalent C(1) atoms. Sn(1) is bonded in a 6-coordinate geometry to six equivalent Hf(1) atoms. C(1) is bonded to six equivalent Hf(1) atoms to form edge-sharing CHf6 octahedra.

Hf2SnC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded in a 3-coordinate geometry to three equivalent Sn(1) and three equivalent C(1) atoms. All Hf(1)-Sn(1) bond lengths are 3.06 Å. All Hf(1)-C(1) bond lengths are 2.27 Å. Sn(1) is bonded in a 6-coordinate geometry to six equivalent Hf(1) atoms. C(1) is bonded to six equivalent Hf(1) atoms to form edge-sharing CHf6 octahedra.

[CIF] data_Hf2SnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.327 _cell_length_b 3.327 _cell_length_c 14.416 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2SnC _chemical_formula_sum 'Hf4 Sn2 C2' _cell_volume 138.177 _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 0.333 0.667 0.084 1.0 Hf Hf1 1 0.667 0.333 0.584 1.0 Hf Hf2 1 0.667 0.333 0.916 1.0 Hf Hf3 1 0.333 0.667 0.416 1.0 Sn Sn4 1 0.333 0.667 0.750 1.0 Sn Sn5 1 0.667 0.333 0.250 1.0 C C6 1 0.000 0.000 0.000 1.0 C C7 1 0.000 0.000 0.500 1.0 [/CIF]

CsIrN2

P1

triclinic

CsIrN2 crystallizes in the triclinic P1 space group. There are ten inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one N(1), one N(12), one N(16), and one N(6) atom. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to one N(11), one N(15), one N(2), and one N(5) atom. In the third Cs site, Cs(3) is bonded in a 4-coordinate geometry to one N(13), one N(3), one N(8), and one N(9) atom. In the fourth Cs site, Cs(4) is bonded in a 4-coordinate geometry to one N(10), one N(14), one N(4), and one N(7) atom. In the fifth Cs site, Cs(5) is bonded in a 6-coordinate geometry to one N(12), one N(18), one N(2), one N(20), one N(4), and one N(5) atom. In the sixth Cs site, Cs(6) is bonded in a 6-coordinate geometry to one N(1), one N(11), one N(17), one N(19), one N(3), and one N(6) atom. In the seventh Cs site, Cs(7) is bonded in a 6-coordinate geometry to one N(1), one N(17), one N(20), one N(4), one N(7), and one N(9) atom. In the eighth Cs site, Cs(8) is bonded in a 6-coordinate geometry to one N(10), one N(18), one N(19), one N(2), one N(3), and one N(8) atom. In the ninth Cs site, Cs(9) is bonded in a 8-coordinate geometry to one N(10), one N(15), one N(16), one N(17), one N(18), one N(19), one N(20), and one N(9) atom. In the tenth Cs site, Cs(10) is bonded in a 8-coordinate geometry to one N(11), one N(12), one N(13), one N(14), one N(17), one N(18), one N(19), and one N(20) atom. There are ten inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one N(1), one N(2), one N(7), and one N(8) atom to form corner-sharing IrN4 tetrahedra. In the second Ir site, Ir(2) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form corner-sharing IrN4 tetrahedra. In the third Ir site, Ir(3) is bonded to one N(1), one N(11), one N(20), and one N(9) atom to form corner-sharing IrN4 tetrahedra. In the fourth Ir site, Ir(4) is bonded to one N(10), one N(12), one N(19), and one N(2) atom to form corner-sharing IrN4 tetrahedra. In the fifth Ir site, Ir(5) is bonded to one N(10), one N(11), one N(17), and one N(3) atom to form corner-sharing IrN4 tetrahedra. In the sixth Ir site, Ir(6) is bonded to one N(12), one N(18), one N(4), and one N(9) atom to form corner-sharing IrN4 tetrahedra. In the seventh Ir site, Ir(7) is bonded to one N(13), one N(16), one N(17), and one N(8) atom to form distorted corner-sharing IrN4 trigonal pyramids. In the eighth Ir site, Ir(8) is bonded to one N(14), one N(15), one N(18), and one N(7) atom to form distorted corner-sharing IrN4 trigonal pyramids. In the ninth Ir site, Ir(9) is bonded to one N(13), one N(15), one N(19), and one N(5) atom to form distorted corner-sharing IrN4 trigonal pyramids. In the tenth Ir site, Ir(10) is bonded to one N(14), one N(16), one N(20), and one N(6) atom to form distorted corner-sharing IrN4 trigonal pyramids. There are twenty inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), one Cs(7), one Ir(1), and one Ir(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(5), one Cs(8), one Ir(1), and one Ir(4) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Cs(3), one Cs(6), one Cs(8), one Ir(2), and one Ir(5) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Cs(4), one Cs(5), one Cs(7), one Ir(2), and one Ir(6) atom. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(5), one Ir(2), and one Ir(9) atom. In the sixth N site, N(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), one Ir(10), and one Ir(2) atom. In the seventh N site, N(7) is bonded in a 4-coordinate geometry to one Cs(4), one Cs(7), one Ir(1), and one Ir(8) atom. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one Cs(3), one Cs(8), one Ir(1), and one Ir(7) atom. In the ninth N site, N(9) is bonded in a distorted linear geometry to one Cs(3), one Cs(7), one Cs(9), one Ir(3), and one Ir(6) atom. In the tenth N site, N(10) is bonded in a 2-coordinate geometry to one Cs(4), one Cs(8), one Cs(9), one Ir(4), and one Ir(5) atom. In the eleventh N site, N(11) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(2), one Cs(6), one Ir(3), and one Ir(5) atom. In the twelfth N site, N(12) is bonded in a distorted linear geometry to one Cs(1), one Cs(10), one Cs(5), one Ir(4), and one Ir(6) atom. In the thirteenth N site, N(13) is bonded in a distorted bent 150 degrees geometry to one Cs(10), one Cs(3), one Ir(7), and one Ir(9) atom. In the fourteenth N site, N(14) is bonded in a distorted bent 150 degrees geometry to one Cs(10), one Cs(4), one Ir(10), and one Ir(8) atom. In the fifteenth N site, N(15) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Cs(9), one Ir(8), and one Ir(9) atom. In the sixteenth N site, N(16) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(9), one Ir(10), and one Ir(7) atom. In the seventeenth N site, N(17) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(6), one Cs(7), one Cs(9), one Ir(5), and one Ir(7) atom. In the eighteenth N site, N(18) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(5), one Cs(8), one Cs(9), one Ir(6), and one Ir(8) atom. In the nineteenth N site, N(19) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(6), one Cs(8), one Cs(9), one Ir(4), and one Ir(9) atom. In the twentieth N site, N(20) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(5), one Cs(7), one Cs(9), one Ir(10), and one Ir(3) atom.

CsIrN2 crystallizes in the triclinic P1 space group. There are ten inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one N(1), one N(12), one N(16), and one N(6) atom. The Cs(1)-N(1) bond length is 3.15 Å. The Cs(1)-N(12) bond length is 3.27 Å. The Cs(1)-N(16) bond length is 3.10 Å. The Cs(1)-N(6) bond length is 3.14 Å. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to one N(11), one N(15), one N(2), and one N(5) atom. The Cs(2)-N(11) bond length is 3.28 Å. The Cs(2)-N(15) bond length is 3.10 Å. The Cs(2)-N(2) bond length is 3.15 Å. The Cs(2)-N(5) bond length is 3.13 Å. In the third Cs site, Cs(3) is bonded in a 4-coordinate geometry to one N(13), one N(3), one N(8), and one N(9) atom. The Cs(3)-N(13) bond length is 3.10 Å. The Cs(3)-N(3) bond length is 3.15 Å. The Cs(3)-N(8) bond length is 3.14 Å. The Cs(3)-N(9) bond length is 3.28 Å. In the fourth Cs site, Cs(4) is bonded in a 4-coordinate geometry to one N(10), one N(14), one N(4), and one N(7) atom. The Cs(4)-N(10) bond length is 3.28 Å. The Cs(4)-N(14) bond length is 3.10 Å. The Cs(4)-N(4) bond length is 3.15 Å. The Cs(4)-N(7) bond length is 3.13 Å. In the fifth Cs site, Cs(5) is bonded in a 6-coordinate geometry to one N(12), one N(18), one N(2), one N(20), one N(4), and one N(5) atom. The Cs(5)-N(12) bond length is 3.49 Å. The Cs(5)-N(18) bond length is 3.34 Å. The Cs(5)-N(2) bond length is 3.22 Å. The Cs(5)-N(20) bond length is 3.04 Å. The Cs(5)-N(4) bond length is 3.54 Å. The Cs(5)-N(5) bond length is 3.04 Å. In the sixth Cs site, Cs(6) is bonded in a 6-coordinate geometry to one N(1), one N(11), one N(17), one N(19), one N(3), and one N(6) atom. The Cs(6)-N(1) bond length is 3.22 Å. The Cs(6)-N(11) bond length is 3.49 Å. The Cs(6)-N(17) bond length is 3.34 Å. The Cs(6)-N(19) bond length is 3.04 Å. The Cs(6)-N(3) bond length is 3.54 Å. The Cs(6)-N(6) bond length is 3.05 Å. In the seventh Cs site, Cs(7) is bonded in a 6-coordinate geometry to one N(1), one N(17), one N(20), one N(4), one N(7), and one N(9) atom. The Cs(7)-N(1) bond length is 3.53 Å. The Cs(7)-N(17) bond length is 3.04 Å. The Cs(7)-N(20) bond length is 3.34 Å. The Cs(7)-N(4) bond length is 3.22 Å. The Cs(7)-N(7) bond length is 3.04 Å. The Cs(7)-N(9) bond length is 3.49 Å. In the eighth Cs site, Cs(8) is bonded in a 6-coordinate geometry to one N(10), one N(18), one N(19), one N(2), one N(3), and one N(8) atom. The Cs(8)-N(10) bond length is 3.49 Å. The Cs(8)-N(18) bond length is 3.03 Å. The Cs(8)-N(19) bond length is 3.35 Å. The Cs(8)-N(2) bond length is 3.54 Å. The Cs(8)-N(3) bond length is 3.22 Å. The Cs(8)-N(8) bond length is 3.05 Å. In the ninth Cs site, Cs(9) is bonded in a 8-coordinate geometry to one N(10), one N(15), one N(16), one N(17), one N(18), one N(19), one N(20), and one N(9) atom. The Cs(9)-N(10) bond length is 3.28 Å. The Cs(9)-N(15) bond length is 3.08 Å. The Cs(9)-N(16) bond length is 3.08 Å. The Cs(9)-N(17) bond length is 3.40 Å. The Cs(9)-N(18) bond length is 3.40 Å. The Cs(9)-N(19) bond length is 3.57 Å. The Cs(9)-N(20) bond length is 3.57 Å. The Cs(9)-N(9) bond length is 3.28 Å. In the tenth Cs site, Cs(10) is bonded in a 8-coordinate geometry to one N(11), one N(12), one N(13), one N(14), one N(17), one N(18), one N(19), and one N(20) atom. The Cs(10)-N(11) bond length is 3.27 Å. The Cs(10)-N(12) bond length is 3.28 Å. The Cs(10)-N(13) bond length is 3.08 Å. The Cs(10)-N(14) bond length is 3.08 Å. The Cs(10)-N(17) bond length is 3.57 Å. The Cs(10)-N(18) bond length is 3.57 Å. The Cs(10)-N(19) bond length is 3.40 Å. The Cs(10)-N(20) bond length is 3.39 Å. There are ten inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one N(1), one N(2), one N(7), and one N(8) atom to form corner-sharing IrN4 tetrahedra. The Ir(1)-N(1) bond length is 1.90 Å. The Ir(1)-N(2) bond length is 1.90 Å. The Ir(1)-N(7) bond length is 1.91 Å. The Ir(1)-N(8) bond length is 1.91 Å. In the second Ir site, Ir(2) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form corner-sharing IrN4 tetrahedra. The Ir(2)-N(3) bond length is 1.90 Å. The Ir(2)-N(4) bond length is 1.90 Å. The Ir(2)-N(5) bond length is 1.91 Å. The Ir(2)-N(6) bond length is 1.91 Å. In the third Ir site, Ir(3) is bonded to one N(1), one N(11), one N(20), and one N(9) atom to form corner-sharing IrN4 tetrahedra. The Ir(3)-N(1) bond length is 1.93 Å. The Ir(3)-N(11) bond length is 1.91 Å. The Ir(3)-N(20) bond length is 1.89 Å. The Ir(3)-N(9) bond length is 1.90 Å. In the fourth Ir site, Ir(4) is bonded to one N(10), one N(12), one N(19), and one N(2) atom to form corner-sharing IrN4 tetrahedra. The Ir(4)-N(10) bond length is 1.90 Å. The Ir(4)-N(12) bond length is 1.91 Å. The Ir(4)-N(19) bond length is 1.89 Å. The Ir(4)-N(2) bond length is 1.93 Å. In the fifth Ir site, Ir(5) is bonded to one N(10), one N(11), one N(17), and one N(3) atom to form corner-sharing IrN4 tetrahedra. The Ir(5)-N(10) bond length is 1.90 Å. The Ir(5)-N(11) bond length is 1.90 Å. The Ir(5)-N(17) bond length is 1.89 Å. The Ir(5)-N(3) bond length is 1.93 Å. In the sixth Ir site, Ir(6) is bonded to one N(12), one N(18), one N(4), and one N(9) atom to form corner-sharing IrN4 tetrahedra. The Ir(6)-N(12) bond length is 1.90 Å. The Ir(6)-N(18) bond length is 1.89 Å. The Ir(6)-N(4) bond length is 1.94 Å. The Ir(6)-N(9) bond length is 1.91 Å. In the seventh Ir site, Ir(7) is bonded to one N(13), one N(16), one N(17), and one N(8) atom to form distorted corner-sharing IrN4 trigonal pyramids. The Ir(7)-N(13) bond length is 1.94 Å. The Ir(7)-N(16) bond length is 1.88 Å. The Ir(7)-N(17) bond length is 1.95 Å. The Ir(7)-N(8) bond length is 1.92 Å. In the eighth Ir site, Ir(8) is bonded to one N(14), one N(15), one N(18), and one N(7) atom to form distorted corner-sharing IrN4 trigonal pyramids. The Ir(8)-N(14) bond length is 1.95 Å. The Ir(8)-N(15) bond length is 1.87 Å. The Ir(8)-N(18) bond length is 1.95 Å. The Ir(8)-N(7) bond length is 1.92 Å. In the ninth Ir site, Ir(9) is bonded to one N(13), one N(15), one N(19), and one N(5) atom to form distorted corner-sharing IrN4 trigonal pyramids. The Ir(9)-N(13) bond length is 1.88 Å. The Ir(9)-N(15) bond length is 1.95 Å. The Ir(9)-N(19) bond length is 1.94 Å. The Ir(9)-N(5) bond length is 1.92 Å. In the tenth Ir site, Ir(10) is bonded to one N(14), one N(16), one N(20), and one N(6) atom to form distorted corner-sharing IrN4 trigonal pyramids. The Ir(10)-N(14) bond length is 1.87 Å. The Ir(10)-N(16) bond length is 1.94 Å. The Ir(10)-N(20) bond length is 1.95 Å. The Ir(10)-N(6) bond length is 1.92 Å. There are twenty inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), one Cs(7), one Ir(1), and one Ir(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(5), one Cs(8), one Ir(1), and one Ir(4) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Cs(3), one Cs(6), one Cs(8), one Ir(2), and one Ir(5) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Cs(4), one Cs(5), one Cs(7), one Ir(2), and one Ir(6) atom. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(5), one Ir(2), and one Ir(9) atom. In the sixth N site, N(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), one Ir(10), and one Ir(2) atom. In the seventh N site, N(7) is bonded in a 4-coordinate geometry to one Cs(4), one Cs(7), one Ir(1), and one Ir(8) atom. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one Cs(3), one Cs(8), one Ir(1), and one Ir(7) atom. In the ninth N site, N(9) is bonded in a distorted linear geometry to one Cs(3), one Cs(7), one Cs(9), one Ir(3), and one Ir(6) atom. In the tenth N site, N(10) is bonded in a 2-coordinate geometry to one Cs(4), one Cs(8), one Cs(9), one Ir(4), and one Ir(5) atom. In the eleventh N site, N(11) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(2), one Cs(6), one Ir(3), and one Ir(5) atom. In the twelfth N site, N(12) is bonded in a distorted linear geometry to one Cs(1), one Cs(10), one Cs(5), one Ir(4), and one Ir(6) atom. In the thirteenth N site, N(13) is bonded in a distorted bent 150 degrees geometry to one Cs(10), one Cs(3), one Ir(7), and one Ir(9) atom. In the fourteenth N site, N(14) is bonded in a distorted bent 150 degrees geometry to one Cs(10), one Cs(4), one Ir(10), and one Ir(8) atom. In the fifteenth N site, N(15) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Cs(9), one Ir(8), and one Ir(9) atom. In the sixteenth N site, N(16) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(9), one Ir(10), and one Ir(7) atom. In the seventeenth N site, N(17) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(6), one Cs(7), one Cs(9), one Ir(5), and one Ir(7) atom. In the eighteenth N site, N(18) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(5), one Cs(8), one Cs(9), one Ir(6), and one Ir(8) atom. In the nineteenth N site, N(19) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(6), one Cs(8), one Cs(9), one Ir(4), and one Ir(9) atom. In the twentieth N site, N(20) is bonded in a 2-coordinate geometry to one Cs(10), one Cs(5), one Cs(7), one Cs(9), one Ir(10), and one Ir(3) atom.

[CIF] data_CsIrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.298 _cell_length_b 12.937 _cell_length_c 9.453 _cell_angle_alpha 90.039 _cell_angle_beta 62.659 _cell_angle_gamma 128.925 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsIrN2 _chemical_formula_sum 'Cs10 Ir10 N20' _cell_volume 791.197 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.601 0.699 0.964 1.0 Cs Cs1 1 0.399 0.301 0.566 1.0 Cs Cs2 1 0.797 0.598 0.116 1.0 Cs Cs3 1 0.203 0.402 0.913 1.0 Cs Cs4 1 0.588 0.202 0.731 1.0 Cs Cs5 1 0.412 0.798 0.319 1.0 Cs Cs6 1 0.816 0.114 0.367 1.0 Cs Cs7 1 0.184 0.886 0.183 1.0 Cs Cs8 1 0.000 0.000 0.514 1.0 Cs Cs9 1 1.000 0.500 0.764 1.0 Ir Ir10 1 0.000 0.500 0.264 1.0 Ir Ir11 1 1.000 1.000 0.015 1.0 Ir Ir12 1 0.195 0.398 0.425 1.0 Ir Ir13 1 0.805 0.602 0.620 1.0 Ir Ir14 1 0.601 0.703 0.472 1.0 Ir Ir15 1 0.400 0.297 0.073 1.0 Ir Ir16 1 0.396 0.801 0.815 1.0 Ir Ir17 1 0.604 0.199 0.211 1.0 Ir Ir18 1 0.206 0.905 0.660 1.0 Ir Ir19 1 0.793 0.094 0.866 1.0 N N20 1 0.147 0.481 0.311 1.0 N N21 1 0.852 0.518 0.458 1.0 N N22 1 0.816 0.834 0.227 1.0 N N23 1 0.184 0.166 0.042 1.0 N N24 1 0.159 0.993 0.813 1.0 N N25 1 0.842 0.008 0.972 1.0 N N26 1 0.826 0.334 0.230 1.0 N N27 1 0.174 0.666 0.056 1.0 N N28 1 0.310 0.343 0.265 1.0 N N29 1 0.689 0.657 0.575 1.0 N N30 1 0.375 0.533 0.482 1.0 N N31 1 0.624 0.467 0.857 1.0 N N32 1 0.236 0.805 0.765 1.0 N N33 1 0.765 0.195 0.000 1.0 N N34 1 0.375 0.070 0.445 1.0 N N35 1 0.625 0.930 0.820 1.0 N N36 1 0.531 0.795 0.592 1.0 N N37 1 0.470 0.204 0.123 1.0 N N38 1 0.060 0.765 0.579 1.0 N N39 1 0.940 0.236 0.638 1.0 [/CIF]

LiCoP2O7

P1

triclinic

LiCoP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(18), one O(2), one O(23), and one O(28) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(10), one O(15), and one O(21) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(19), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(15), one O(22), and one O(3) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(19), one O(20), one O(21), one O(26), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and an edgeedge with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Co site, Co(2) is bonded to one O(16), one O(18), one O(3), one O(4), one O(5), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Co site, Co(3) is bonded to one O(12), one O(15), one O(24), one O(27), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth Co site, Co(4) is bonded to one O(11), one O(2), one O(23), one O(28), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(21), one O(27), and one O(28) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(15), one O(17), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one P(7)O4 tetrahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third P site, P(3) is bonded to one O(13), one O(18), one O(20), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the fourth P site, P(4) is bonded to one O(12), one O(23), one O(25), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the fifth P site, P(5) is bonded to one O(13), one O(2), one O(22), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(26) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the seventh P site, P(7) is bonded to one O(17), one O(19), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the eighth P site, P(8) is bonded to one O(1), one O(11), one O(25), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one Co(1), and one P(8) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Co(4), and one P(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Co(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Co(2) and one P(7) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one P(6) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Co(4), and one P(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(1) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Co(3), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one P(2) and one P(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Co(1), and one P(7) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(1), one Co(4), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Co(3) and one P(3) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one P(4) and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Co(1) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(1) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one Co(4), and one P(1) atom.

LiCoP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(18), one O(2), one O(23), and one O(28) atom. The Li(1)-O(16) bond length is 2.10 Å. The Li(1)-O(18) bond length is 2.05 Å. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(23) bond length is 2.25 Å. The Li(1)-O(28) bond length is 2.07 Å. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(10), one O(15), and one O(21) atom. The Li(2)-O(1) bond length is 2.07 Å. The Li(2)-O(10) bond length is 2.01 Å. The Li(2)-O(15) bond length is 2.18 Å. The Li(2)-O(21) bond length is 2.09 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(19), and one O(22) atom. The Li(3)-O(1) bond length is 2.44 Å. The Li(3)-O(10) bond length is 2.34 Å. The Li(3)-O(11) bond length is 2.19 Å. The Li(3)-O(19) bond length is 2.47 Å. The Li(3)-O(22) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(15), one O(22), and one O(3) atom. The Li(4)-O(10) bond length is 2.01 Å. The Li(4)-O(12) bond length is 2.53 Å. The Li(4)-O(15) bond length is 2.63 Å. The Li(4)-O(22) bond length is 1.99 Å. The Li(4)-O(3) bond length is 2.10 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(19), one O(20), one O(21), one O(26), and one O(4) atom to form CoO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and an edgeedge with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Co(1)-O(1) bond length is 2.04 Å. The Co(1)-O(19) bond length is 1.91 Å. The Co(1)-O(20) bond length is 1.87 Å. The Co(1)-O(21) bond length is 1.92 Å. The Co(1)-O(26) bond length is 1.87 Å. The Co(1)-O(4) bond length is 2.02 Å. In the second Co site, Co(2) is bonded to one O(16), one O(18), one O(3), one O(4), one O(5), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Co(2)-O(16) bond length is 1.90 Å. The Co(2)-O(18) bond length is 1.91 Å. The Co(2)-O(3) bond length is 2.03 Å. The Co(2)-O(4) bond length is 1.99 Å. The Co(2)-O(5) bond length is 1.95 Å. The Co(2)-O(9) bond length is 1.93 Å. In the third Co site, Co(3) is bonded to one O(12), one O(15), one O(24), one O(27), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Co(3)-O(12) bond length is 1.94 Å. The Co(3)-O(15) bond length is 2.10 Å. The Co(3)-O(24) bond length is 1.87 Å. The Co(3)-O(27) bond length is 1.88 Å. The Co(3)-O(7) bond length is 2.02 Å. The Co(3)-O(8) bond length is 1.86 Å. In the fourth Co site, Co(4) is bonded to one O(11), one O(2), one O(23), one O(28), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Co(4)-O(11) bond length is 2.02 Å. The Co(4)-O(2) bond length is 1.90 Å. The Co(4)-O(23) bond length is 1.97 Å. The Co(4)-O(28) bond length is 1.91 Å. The Co(4)-O(6) bond length is 1.93 Å. The Co(4)-O(7) bond length is 2.01 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(21), one O(27), and one O(28) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. The P(1)-O(14) bond length is 1.62 Å. The P(1)-O(21) bond length is 1.55 Å. The P(1)-O(27) bond length is 1.51 Å. The P(1)-O(28) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(15), one O(17), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one P(7)O4 tetrahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The P(2)-O(15) bond length is 1.54 Å. The P(2)-O(17) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(13), one O(18), one O(20), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-49°. The P(3)-O(13) bond length is 1.62 Å. The P(3)-O(18) bond length is 1.54 Å. The P(3)-O(20) bond length is 1.52 Å. The P(3)-O(24) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(12), one O(23), one O(25), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-51°. The P(4)-O(12) bond length is 1.53 Å. The P(4)-O(23) bond length is 1.53 Å. The P(4)-O(25) bond length is 1.64 Å. The P(4)-O(6) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(13), one O(2), one O(22), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. The P(5)-O(13) bond length is 1.62 Å. The P(5)-O(2) bond length is 1.55 Å. The P(5)-O(22) bond length is 1.51 Å. The P(5)-O(8) bond length is 1.52 Å. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(26) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-50°. The P(6)-O(10) bond length is 1.53 Å. The P(6)-O(14) bond length is 1.62 Å. The P(6)-O(16) bond length is 1.55 Å. The P(6)-O(26) bond length is 1.52 Å. In the seventh P site, P(7) is bonded to one O(17), one O(19), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. The P(7)-O(17) bond length is 1.63 Å. The P(7)-O(19) bond length is 1.53 Å. The P(7)-O(5) bond length is 1.53 Å. The P(7)-O(9) bond length is 1.53 Å. In the eighth P site, P(8) is bonded to one O(1), one O(11), one O(25), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The P(8)-O(1) bond length is 1.56 Å. The P(8)-O(11) bond length is 1.52 Å. The P(8)-O(25) bond length is 1.57 Å. The P(8)-O(4) bond length is 1.57 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one Co(1), and one P(8) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Co(4), and one P(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Co(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Co(2) and one P(7) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one P(6) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Co(4), and one P(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(1) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Co(3), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one P(2) and one P(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Co(1), and one P(7) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(1), one Co(4), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Co(3) and one P(3) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one P(4) and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Co(1) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(1) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one Co(4), and one P(1) atom.

[CIF] data_LiCoP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.236 _cell_length_b 10.344 _cell_length_c 9.051 _cell_angle_alpha 64.700 _cell_angle_beta 106.647 _cell_angle_gamma 94.588 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoP2O7 _chemical_formula_sum 'Li4 Co4 P8 O28' _cell_volume 505.096 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.535 0.018 0.498 1.0 Li Li1 1 0.358 0.618 0.925 1.0 Li Li2 1 0.025 0.511 0.174 1.0 Li Li3 1 0.935 0.473 0.844 1.0 Co Co4 1 0.710 0.778 0.100 1.0 Co Co5 1 0.627 0.754 0.481 1.0 Co Co6 1 0.293 0.226 0.896 1.0 Co Co7 1 0.373 0.254 0.510 1.0 P P8 1 0.299 0.964 0.808 1.0 P P9 1 0.416 0.467 0.692 1.0 P P10 1 0.704 0.043 0.182 1.0 P P11 1 0.893 0.298 0.561 1.0 P P12 1 0.104 0.212 0.186 1.0 P P13 1 0.906 0.793 0.806 1.0 P P14 1 0.107 0.708 0.430 1.0 P P15 1 0.579 0.540 0.302 1.0 O O16 1 0.636 0.573 0.133 1.0 O O17 1 0.317 0.189 0.337 1.0 O O18 1 0.623 0.553 0.662 1.0 O O19 1 0.561 0.696 0.289 1.0 O O20 1 0.314 0.795 0.453 1.0 O O21 1 0.055 0.281 0.471 1.0 O O22 1 0.438 0.312 0.704 1.0 O O23 1 0.155 0.153 0.070 1.0 O O24 1 0.945 0.729 0.517 1.0 O O25 1 0.029 0.646 0.890 1.0 O O26 1 0.372 0.454 0.330 1.0 O O27 1 0.997 0.292 0.739 1.0 O O28 1 0.934 0.096 0.272 1.0 O O29 1 0.066 0.915 0.716 1.0 O O30 1 0.353 0.441 0.855 1.0 O O31 1 0.689 0.814 0.660 1.0 O O32 1 0.207 0.542 0.534 1.0 O O33 1 0.608 0.954 0.332 1.0 O O34 1 0.000 0.709 0.254 1.0 O O35 1 0.752 0.962 0.088 1.0 O O36 1 0.429 0.819 0.926 1.0 O O37 1 0.999 0.362 0.095 1.0 O O38 1 0.687 0.210 0.537 1.0 O O39 1 0.572 0.186 0.059 1.0 O O40 1 0.790 0.463 0.455 1.0 O O41 1 0.856 0.842 0.929 1.0 O O42 1 0.257 0.041 0.907 1.0 O O43 1 0.399 0.054 0.661 1.0 [/CIF]

TlBiTe2

P4/mmm

tetragonal

TlBiTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form TlTe6 octahedra that share corners with six equivalent Tl(1)Te6 octahedra, edges with four equivalent Tl(1)Te6 octahedra, and edges with eight equivalent Bi(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Bi(1)Te6 octahedra, edges with four equivalent Bi(1)Te6 octahedra, and edges with eight equivalent Tl(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Tl(1) and four equivalent Bi(1) atoms to form TeTl2Bi4 octahedra that share corners with six equivalent Te(1)Tl2Bi4 octahedra, edges with four equivalent Te(1)Tl2Bi4 octahedra, and edges with eight equivalent Te(2)Tl4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to four equivalent Tl(1) and two equivalent Bi(1) atoms to form TeTl4Bi2 octahedra that share corners with six equivalent Te(2)Tl4Bi2 octahedra, edges with four equivalent Te(2)Tl4Bi2 octahedra, and edges with eight equivalent Te(1)Tl2Bi4 octahedra. The corner-sharing octahedra are not tilted.

TlBiTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form TlTe6 octahedra that share corners with six equivalent Tl(1)Te6 octahedra, edges with four equivalent Tl(1)Te6 octahedra, and edges with eight equivalent Bi(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Tl(1)-Te(1) bond lengths are 3.24 Å. All Tl(1)-Te(2) bond lengths are 3.25 Å. Bi(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Bi(1)Te6 octahedra, edges with four equivalent Bi(1)Te6 octahedra, and edges with eight equivalent Tl(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Bi(1)-Te(2) bond lengths are 3.24 Å. All Bi(1)-Te(1) bond lengths are 3.25 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Tl(1) and four equivalent Bi(1) atoms to form TeTl2Bi4 octahedra that share corners with six equivalent Te(1)Tl2Bi4 octahedra, edges with four equivalent Te(1)Tl2Bi4 octahedra, and edges with eight equivalent Te(2)Tl4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to four equivalent Tl(1) and two equivalent Bi(1) atoms to form TeTl4Bi2 octahedra that share corners with six equivalent Te(2)Tl4Bi2 octahedra, edges with four equivalent Te(2)Tl4Bi2 octahedra, and edges with eight equivalent Te(1)Tl2Bi4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_TlBiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.595 _cell_length_b 4.595 _cell_length_c 6.474 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBiTe2 _chemical_formula_sum 'Tl1 Bi1 Te2' _cell_volume 136.715 _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 Tl Tl0 1 0.000 0.000 0.000 1.0 Bi Bi1 1 0.500 0.500 0.500 1.0 Te Te2 1 0.000 0.000 0.500 1.0 Te Te3 1 0.500 0.500 0.000 1.0 [/CIF]

InAl(CuSe2)2

I-4

tetragonal

InAl(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent Al(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent Al(1)Se4 tetrahedra. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Al(1)Se4 tetrahedra. Al(1) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. Se(1) is bonded to one Cu(1), one Cu(2), one In(1), and one Al(1) atom to form corner-sharing SeAlInCu2 tetrahedra.

InAl(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent Al(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.46 Å. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent Al(1)Se4 tetrahedra. All Cu(2)-Se(1) bond lengths are 2.44 Å. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Al(1)Se4 tetrahedra. All In(1)-Se(1) bond lengths are 2.64 Å. Al(1) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. All Al(1)-Se(1) bond lengths are 2.43 Å. Se(1) is bonded to one Cu(1), one Cu(2), one In(1), and one Al(1) atom to form corner-sharing SeAlInCu2 tetrahedra.

[CIF] data_AlIn(CuSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.021 _cell_length_b 7.021 _cell_length_c 7.021 _cell_angle_alpha 131.555 _cell_angle_beta 131.555 _cell_angle_gamma 70.933 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlIn(CuSe2)2 _chemical_formula_sum 'Al1 In1 Cu2 Se4' _cell_volume 189.819 _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 0.750 0.250 0.500 1.0 In In1 1 0.500 0.500 0.000 1.0 Cu Cu2 1 0.250 0.750 0.500 1.0 Cu Cu3 1 0.000 0.000 0.000 1.0 Se Se4 1 0.101 0.105 0.470 1.0 Se Se5 1 0.635 0.631 0.530 1.0 Se Se6 1 0.369 0.899 0.003 1.0 Se Se7 1 0.895 0.365 0.997 1.0 [/CIF]

SrHfNbO6In

F-43m

cubic

SrHfNbO6In crystallizes in the cubic F-43m space group. The structure consists of four 7440-74-6 atoms inside a SrHfNbO6 framework. In the SrHfNbO6 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 Hf(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Hf(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 Hf(1), and one Nb(1) atom.

SrHfNbO6In crystallizes in the cubic F-43m space group. The structure consists of four 7440-74-6 atoms inside a SrHfNbO6 framework. In the SrHfNbO6 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 Hf(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.91 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.09 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 2.03 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one Hf(1), and one Nb(1) atom.

[CIF] data_SrHfNbInO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.828 _cell_length_b 5.828 _cell_length_c 5.828 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfNbInO6 _chemical_formula_sum 'Sr1 Hf1 Nb1 In1 O6' _cell_volume 139.951 _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 Hf Hf1 1 0.000 0.000 0.000 1.0 Nb Nb2 1 0.500 0.500 0.500 1.0 In In3 1 0.750 0.750 0.750 1.0 O O4 1 0.746 0.254 0.254 1.0 O O5 1 0.254 0.746 0.746 1.0 O O6 1 0.746 0.254 0.746 1.0 O O7 1 0.254 0.746 0.254 1.0 O O8 1 0.746 0.746 0.254 1.0 O O9 1 0.254 0.254 0.746 1.0 [/CIF]

Th2Co7

R-3m

trigonal

Th2Co7 crystallizes in the trigonal R-3m space group. There are six inequivalent Th sites. In the first Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. In the second Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2), three equivalent Co(3), six equivalent Co(4), and six equivalent Co(5) atoms. In the third Th site, Th(2) is bonded in a 9-coordinate geometry to three equivalent Co(1) and nine equivalent Co(5) atoms. In the fourth Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2), three equivalent Co(3), six equivalent Co(4), and six equivalent Co(5) atoms. In the fifth Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. In the sixth Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Th(2) and six equivalent Co(5) atoms to form CoTh6Co6 cuboctahedra that share corners with twelve equivalent Co(5)Th5Co7 cuboctahedra, edges with six equivalent Co(1)Th6Co6 cuboctahedra, and faces with eighteen equivalent Co(5)Th5Co7 cuboctahedra. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to three equivalent Th(1), three equivalent Co(3), three equivalent Co(4), and three equivalent Co(5) atoms. In the third Co site, Co(4) is bonded to four Th(1,1); two equivalent Co(2); two equivalent Co(3); and four equivalent Co(4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra, corners with twelve equivalent Co(5)Th5Co7 cuboctahedra, edges with two equivalent Co(4)Th4Co8 cuboctahedra, edges with eight equivalent Co(5)Th5Co7 cuboctahedra, faces with two equivalent Co(5)Th5Co7 cuboctahedra, and faces with eight equivalent Co(4)Th4Co8 cuboctahedra. In the fourth Co site, Co(3) is bonded in a 12-coordinate geometry to three equivalent Th(1); three equivalent Co(2); three Co(4,4); and three equivalent Co(5) atoms. In the fifth Co site, Co(4) is bonded to four Th(1,1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra; corners with twelve equivalent Co(5)Th5Co7 cuboctahedra; edges with two equivalent Co(4)Th4Co8 cuboctahedra; edges with eight equivalent Co(5)Th5Co7 cuboctahedra; faces with two equivalent Co(5)Th5Co7 cuboctahedra; and faces with eight Co(4,4)Th4Co8 cuboctahedra. In the sixth Co site, Co(4) is bonded to four equivalent Th(1), two equivalent Co(2), two equivalent Co(3), and four equivalent Co(4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra, corners with twelve equivalent Co(5)Th5Co7 cuboctahedra, edges with two equivalent Co(4)Th4Co8 cuboctahedra, edges with eight equivalent Co(5)Th5Co7 cuboctahedra, faces with two equivalent Co(5)Th5Co7 cuboctahedra, and faces with eight equivalent Co(4)Th4Co8 cuboctahedra. In the seventh Co site, Co(4) is bonded to four equivalent Th(1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra; corners with twelve equivalent Co(5)Th5Co7 cuboctahedra; edges with two equivalent Co(4)Th4Co8 cuboctahedra; edges with eight equivalent Co(5)Th5Co7 cuboctahedra; faces with two equivalent Co(5)Th5Co7 cuboctahedra; and faces with eight Co(4,4)Th4Co8 cuboctahedra. In the eighth Co site, Co(5) is bonded to two equivalent Th(1), three equivalent Th(2), one Co(1), one Co(2), one Co(3), and four equivalent Co(5) atoms to form distorted CoTh5Co7 cuboctahedra that share corners with two equivalent Co(1)Th6Co6 cuboctahedra; corners with six Co(4,4)Th4Co8 cuboctahedra; corners with nine equivalent Co(5)Th5Co7 cuboctahedra; edges with four Co(4,4)Th4Co8 cuboctahedra; edges with four equivalent Co(5)Th5Co7 cuboctahedra; a faceface with one Co(4)Th4Co8 cuboctahedra; faces with three equivalent Co(1)Th6Co6 cuboctahedra; and faces with ten equivalent Co(5)Th5Co7 cuboctahedra.

Th2Co7 crystallizes in the trigonal R-3m space group. There are six inequivalent Th sites. In the first Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. All Th(1)-Co(2) bond lengths are 2.87 Å. All Th(1)-Co(3) bond lengths are 2.87 Å. All Th(1)-Co(4,4) bond lengths are 3.12 Å. All Th(1)-Co(5) bond lengths are 3.28 Å. In the second Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2), three equivalent Co(3), six equivalent Co(4), and six equivalent Co(5) atoms. All Th(1)-Co(2) bond lengths are 2.87 Å. All Th(1)-Co(3) bond lengths are 2.87 Å. All Th(1)-Co(4) bond lengths are 3.12 Å. All Th(1)-Co(5) bond lengths are 3.28 Å. In the third Th site, Th(2) is bonded in a 9-coordinate geometry to three equivalent Co(1) and nine equivalent Co(5) atoms. All Th(2)-Co(1) bond lengths are 2.97 Å. There are six shorter (2.86 Å) and three longer (3.27 Å) Th(2)-Co(5) bond lengths. In the fourth Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2), three equivalent Co(3), six equivalent Co(4), and six equivalent Co(5) atoms. All Th(1)-Co(2) bond lengths are 2.87 Å. All Th(1)-Co(3) bond lengths are 2.87 Å. All Th(1)-Co(4) bond lengths are 3.12 Å. All Th(1)-Co(5) bond lengths are 3.28 Å. In the fifth Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. All Th(1)-Co(2) bond lengths are 2.87 Å. All Th(1)-Co(3) bond lengths are 2.87 Å. All Th(1)-Co(4,4) bond lengths are 3.12 Å. All Th(1)-Co(5) bond lengths are 3.28 Å. In the sixth Th site, Th(1) is bonded in a 18-coordinate geometry to three equivalent Co(2); three equivalent Co(3); six Co(4,4); and six equivalent Co(5) atoms. All Th(1)-Co(2) bond lengths are 2.87 Å. All Th(1)-Co(3) bond lengths are 2.87 Å. All Th(1)-Co(4,4) bond lengths are 3.12 Å. All Th(1)-Co(5) bond lengths are 3.28 Å. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Th(2) and six equivalent Co(5) atoms to form CoTh6Co6 cuboctahedra that share corners with twelve equivalent Co(5)Th5Co7 cuboctahedra, edges with six equivalent Co(1)Th6Co6 cuboctahedra, and faces with eighteen equivalent Co(5)Th5Co7 cuboctahedra. All Co(1)-Co(5) bond lengths are 2.60 Å. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to three equivalent Th(1), three equivalent Co(3), three equivalent Co(4), and three equivalent Co(5) atoms. All Co(2)-Co(3) bond lengths are 2.87 Å. All Co(2)-Co(4) bond lengths are 2.50 Å. All Co(2)-Co(5) bond lengths are 2.45 Å. In the third Co site, Co(4) is bonded to four Th(1,1); two equivalent Co(2); two equivalent Co(3); and four equivalent Co(4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra, corners with twelve equivalent Co(5)Th5Co7 cuboctahedra, edges with two equivalent Co(4)Th4Co8 cuboctahedra, edges with eight equivalent Co(5)Th5Co7 cuboctahedra, faces with two equivalent Co(5)Th5Co7 cuboctahedra, and faces with eight equivalent Co(4)Th4Co8 cuboctahedra. Both Co(4)-Co(2) bond lengths are 2.50 Å. Both Co(4)-Co(3) bond lengths are 2.49 Å. All Co(4)-Co(4) bond lengths are 2.48 Å. In the fourth Co site, Co(3) is bonded in a 12-coordinate geometry to three equivalent Th(1); three equivalent Co(2); three Co(4,4); and three equivalent Co(5) atoms. All Co(3)-Co(4,4) bond lengths are 2.49 Å. All Co(3)-Co(5) bond lengths are 2.45 Å. In the fifth Co site, Co(4) is bonded to four Th(1,1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra; corners with twelve equivalent Co(5)Th5Co7 cuboctahedra; edges with two equivalent Co(4)Th4Co8 cuboctahedra; edges with eight equivalent Co(5)Th5Co7 cuboctahedra; faces with two equivalent Co(5)Th5Co7 cuboctahedra; and faces with eight Co(4,4)Th4Co8 cuboctahedra. Both Co(4)-Co(2) bond lengths are 2.50 Å. Both Co(4)-Co(3) bond lengths are 2.49 Å. Both Co(4)-Co(4) bond lengths are 2.48 Å. In the sixth Co site, Co(4) is bonded to four equivalent Th(1), two equivalent Co(2), two equivalent Co(3), and four equivalent Co(4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra, corners with twelve equivalent Co(5)Th5Co7 cuboctahedra, edges with two equivalent Co(4)Th4Co8 cuboctahedra, edges with eight equivalent Co(5)Th5Co7 cuboctahedra, faces with two equivalent Co(5)Th5Co7 cuboctahedra, and faces with eight equivalent Co(4)Th4Co8 cuboctahedra. All Co(4)-Co(4) bond lengths are 2.48 Å. In the seventh Co site, Co(4) is bonded to four equivalent Th(1); two equivalent Co(2); two equivalent Co(3); and four Co(4,4) atoms to form CoTh4Co8 cuboctahedra that share corners with four equivalent Co(4)Th4Co8 cuboctahedra; corners with twelve equivalent Co(5)Th5Co7 cuboctahedra; edges with two equivalent Co(4)Th4Co8 cuboctahedra; edges with eight equivalent Co(5)Th5Co7 cuboctahedra; faces with two equivalent Co(5)Th5Co7 cuboctahedra; and faces with eight Co(4,4)Th4Co8 cuboctahedra. Both Co(4)-Co(2) bond lengths are 2.50 Å. Both Co(4)-Co(4) bond lengths are 2.48 Å. In the eighth Co site, Co(5) is bonded to two equivalent Th(1), three equivalent Th(2), one Co(1), one Co(2), one Co(3), and four equivalent Co(5) atoms to form distorted CoTh5Co7 cuboctahedra that share corners with two equivalent Co(1)Th6Co6 cuboctahedra; corners with six Co(4,4)Th4Co8 cuboctahedra; corners with nine equivalent Co(5)Th5Co7 cuboctahedra; edges with four Co(4,4)Th4Co8 cuboctahedra; edges with four equivalent Co(5)Th5Co7 cuboctahedra; a faceface with one Co(4)Th4Co8 cuboctahedra; faces with three equivalent Co(1)Th6Co6 cuboctahedra; and faces with ten equivalent Co(5)Th5Co7 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Co(5)-Co(5) bond lengths.

[CIF] data_Th2Co7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.964 _cell_length_b 4.964 _cell_length_c 12.748 _cell_angle_alpha 78.773 _cell_angle_beta 78.773 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2Co7 _chemical_formula_sum 'Th4 Co14' _cell_volume 265.096 _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 0.949 0.949 0.152 1.0 Th Th1 1 0.051 0.051 0.848 1.0 Th Th2 1 0.854 0.854 0.439 1.0 Th Th3 1 0.146 0.146 0.561 1.0 Co Co4 1 0.500 0.500 0.500 1.0 Co Co5 1 0.722 0.722 0.835 1.0 Co Co6 1 0.278 0.278 0.165 1.0 Co Co7 1 0.612 0.612 0.164 1.0 Co Co8 1 0.388 0.388 0.836 1.0 Co Co9 1 0.000 0.500 0.000 1.0 Co Co10 1 0.500 0.000 0.000 1.0 Co Co11 1 0.500 0.500 0.000 1.0 Co Co12 1 0.393 0.393 0.325 1.0 Co Co13 1 0.890 0.393 0.325 1.0 Co Co14 1 0.393 0.890 0.325 1.0 Co Co15 1 0.607 0.607 0.675 1.0 Co Co16 1 0.110 0.607 0.675 1.0 Co Co17 1 0.607 0.110 0.675 1.0 [/CIF]

Sc9Ni5Ge8

Imm2

orthorhombic

Sc9Ni5Ge8 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Ni(3); two equivalent Ni(1); one Ge(1); two equivalent Ge(2); and two equivalent Ge(3,5) atoms. In the second Sc site, Sc(2,6) is bonded in a 12-coordinate geometry to two equivalent Ni(1); four equivalent Ni(2); two equivalent Ge(3,5); and four equivalent Ge(1) atoms. In the third Sc site, Sc(3) is bonded in a 10-coordinate geometry to two equivalent Ni(2), two equivalent Ni(3), two equivalent Ge(2), and four equivalent Ge(4) atoms. In the fourth Sc site, Sc(4) is bonded in a 5-coordinate geometry to one Ni(3); two equivalent Ni(2); one Ge(4); two equivalent Ge(2); and two equivalent Ge(3,5) atoms. In the fifth Sc site, Sc(5) is bonded in a 10-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), two equivalent Ge(2), and four equivalent Ge(1) atoms. In the sixth Sc site, Sc(7) is bonded in a square co-planar geometry to two equivalent Ge(2) and two equivalent Ge(3,5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Sc(5); two equivalent Sc(1); three equivalent Sc(2,6); one Ge(3,5); one Ge(4); and two equivalent Ge(1) atoms. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to one Sc(3); two equivalent Sc(4); three equivalent Sc(2,6); one Ge(1); one Ge(3,5); and two equivalent Ge(4) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Sc(1), two equivalent Sc(3), two equivalent Sc(4), two equivalent Sc(5), and four equivalent Ge(2) atoms to form distorted face-sharing NiSc8Ge4 cuboctahedra. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Sc(1); two equivalent Sc(2,6); two equivalent Sc(5); one Ni(2); two equivalent Ni(1); and one Ge(1) atom. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Sc(3), one Sc(5), one Sc(7), two equivalent Sc(1), two equivalent Sc(4), and two equivalent Ni(3) atoms. In the third Ge site, Ge(3,5) is bonded in a 9-coordinate geometry to one Sc(7); two equivalent Sc(2,6); four equivalent Sc(1); and two equivalent Ni(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to one Sc(4); two equivalent Sc(2,6); two equivalent Sc(3); one Ni(1); two equivalent Ni(2); and one Ge(4) atom.

Sc9Ni5Ge8 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Ni(3); two equivalent Ni(1); one Ge(1); two equivalent Ge(2); and two equivalent Ge(3,5) atoms. The Sc(1)-Ni(3) bond length is 3.32 Å. Both Sc(1)-Ni(1) bond lengths are 3.05 Å. The Sc(1)-Ge(1) bond length is 2.70 Å. Both Sc(1)-Ge(2) bond lengths are 2.85 Å. Both Sc(1)-Ge(3,5) bond lengths are 2.83 Å. In the second Sc site, Sc(2,6) is bonded in a 12-coordinate geometry to two equivalent Ni(1); four equivalent Ni(2); two equivalent Ge(3,5); and four equivalent Ge(1) atoms. Both Sc(2,6)-Ni(1) bond lengths are 2.97 Å. All Sc(2,6)-Ni(2) bond lengths are 2.92 Å. Both Sc(2,6)-Ge(3,5) bond lengths are 2.81 Å. All Sc(2,6)-Ge(1) bond lengths are 2.88 Å. In the third Sc site, Sc(3) is bonded in a 10-coordinate geometry to two equivalent Ni(2), two equivalent Ni(3), two equivalent Ge(2), and four equivalent Ge(4) atoms. Both Sc(3)-Ni(2) bond lengths are 3.08 Å. Both Sc(3)-Ni(3) bond lengths are 2.96 Å. Both Sc(3)-Ge(2) bond lengths are 2.84 Å. All Sc(3)-Ge(4) bond lengths are 2.90 Å. In the fourth Sc site, Sc(4) is bonded in a 5-coordinate geometry to one Ni(3); two equivalent Ni(2); one Ge(4); two equivalent Ge(2); and two equivalent Ge(3,5) atoms. The Sc(4)-Ni(3) bond length is 3.26 Å. Both Sc(4)-Ni(2) bond lengths are 3.05 Å. The Sc(4)-Ge(4) bond length is 2.70 Å. Both Sc(4)-Ge(2) bond lengths are 2.85 Å. Both Sc(4)-Ge(3,5) bond lengths are 2.83 Å. In the fifth Sc site, Sc(5) is bonded in a 10-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), two equivalent Ge(2), and four equivalent Ge(1) atoms. Both Sc(5)-Ni(1) bond lengths are 3.08 Å. Both Sc(5)-Ni(3) bond lengths are 3.04 Å. Both Sc(5)-Ge(2) bond lengths are 2.84 Å. All Sc(5)-Ge(1) bond lengths are 2.90 Å. In the sixth Sc site, Sc(7) is bonded in a square co-planar geometry to two equivalent Ge(2) and two equivalent Ge(3,5) atoms. Both Sc(7)-Ge(2) bond lengths are 2.84 Å. Both Sc(7)-Ge(3,5) bond lengths are 2.79 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Sc(5); two equivalent Sc(1); three equivalent Sc(2,6); one Ge(3,5); one Ge(4); and two equivalent Ge(1) atoms. The Ni(1)-Ge(3,5) bond length is 2.42 Å. The Ni(1)-Ge(4) bond length is 2.53 Å. Both Ni(1)-Ge(1) bond lengths are 2.32 Å. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to one Sc(3); two equivalent Sc(4); three equivalent Sc(2,6); one Ge(1); one Ge(3,5); and two equivalent Ge(4) atoms. The Ni(2)-Ge(1) bond length is 2.53 Å. The Ni(2)-Ge(3,5) bond length is 2.42 Å. Both Ni(2)-Ge(4) bond lengths are 2.32 Å. In the third Ni site, Ni(3) is bonded to two equivalent Sc(1), two equivalent Sc(3), two equivalent Sc(4), two equivalent Sc(5), and four equivalent Ge(2) atoms to form distorted face-sharing NiSc8Ge4 cuboctahedra. All Ni(3)-Ge(2) bond lengths are 2.60 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Sc(1); two equivalent Sc(2,6); two equivalent Sc(5); one Ni(2); two equivalent Ni(1); and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.50 Å. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Sc(3), one Sc(5), one Sc(7), two equivalent Sc(1), two equivalent Sc(4), and two equivalent Ni(3) atoms. In the third Ge site, Ge(3,5) is bonded in a 9-coordinate geometry to one Sc(7); two equivalent Sc(2,6); four equivalent Sc(1); and two equivalent Ni(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to one Sc(4); two equivalent Sc(2,6); two equivalent Sc(3); one Ni(1); two equivalent Ni(2); and one Ge(4) atom. Both Ge(4)-Sc(2,6) bond lengths are 2.88 Å. The Ge(4)-Ge(4) bond length is 2.50 Å.

[CIF] data_Sc9Ni5Ge8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.599 _cell_length_b 11.599 _cell_length_c 11.599 _cell_angle_alpha 160.529 _cell_angle_beta 133.951 _cell_angle_gamma 50.442 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc9Ni5Ge8 _chemical_formula_sum 'Sc9 Ni5 Ge8' _cell_volume 373.504 _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 Sc Sc0 1 0.890 0.085 0.805 1.0 Sc Sc1 1 0.772 0.772 0.000 1.0 Sc Sc2 1 0.279 0.085 0.195 1.0 Sc Sc3 1 0.392 0.392 0.000 1.0 Sc Sc4 1 0.110 0.915 0.195 1.0 Sc Sc5 1 0.721 0.915 0.805 1.0 Sc Sc6 1 0.608 0.608 0.000 1.0 Sc Sc7 1 0.228 0.228 0.000 1.0 Sc Sc8 1 0.000 0.500 0.500 1.0 Ni Ni9 1 0.970 0.695 0.275 1.0 Ni Ni10 1 0.030 0.305 0.725 1.0 Ni Ni11 1 0.420 0.695 0.725 1.0 Ni Ni12 1 0.497 0.997 0.500 1.0 Ni Ni13 1 0.580 0.305 0.275 1.0 Ge Ge14 1 0.553 0.191 0.362 1.0 Ge Ge15 1 0.687 0.500 0.187 1.0 Ge Ge16 1 0.133 0.633 0.500 1.0 Ge Ge17 1 0.172 0.809 0.362 1.0 Ge Ge18 1 0.313 0.500 0.813 1.0 Ge Ge19 1 0.447 0.809 0.638 1.0 Ge Ge20 1 0.867 0.367 0.500 1.0 Ge Ge21 1 0.828 0.191 0.638 1.0 [/CIF]

ZnCrO4

Cmcm

orthorhombic

ZnCrO4 crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. Zn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Zn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one Zn(1) atom.

ZnCrO4 crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. Both Cr(1)-O(1) bond lengths are 1.69 Å. Both Cr(1)-O(2) bond lengths are 1.62 Å. Zn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Zn(1)O6 octahedra. Both Zn(1)-O(2) bond lengths are 2.05 Å. All Zn(1)-O(1) bond lengths are 2.09 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one Zn(1) atom.

[CIF] data_ZnCrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.977 _cell_length_b 4.977 _cell_length_c 6.289 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 67.206 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrO4 _chemical_formula_sum 'Zn2 Cr2 O8' _cell_volume 143.621 _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 0.000 0.000 0.000 1.0 Zn Zn1 1 0.000 0.000 0.500 1.0 Cr Cr2 1 0.359 0.359 0.250 1.0 Cr Cr3 1 0.641 0.641 0.750 1.0 O O4 1 0.274 0.778 0.750 1.0 O O5 1 0.222 0.726 0.250 1.0 O O6 1 0.754 0.754 0.540 1.0 O O7 1 0.246 0.246 0.040 1.0 O O8 1 0.754 0.754 0.960 1.0 O O9 1 0.246 0.246 0.460 1.0 O O10 1 0.726 0.222 0.250 1.0 O O11 1 0.778 0.274 0.750 1.0 [/CIF]