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MgNb2Te4OCl10

P1

triclinic

MgNb2Te4OCl10 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgNb2Te4OCl10 cluster. Mg(1) is bonded in a 6-coordinate geometry to one Te(1), one O(1), one Cl(4), one Cl(5), one Cl(8), and one Cl(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one Cl(10), one Cl(2), one Cl(7), one Cl(8), and one Cl(9) atom to form distorted corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Nb site, Nb(2) is bonded to one O(1), one Cl(1), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 12°. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Te(2), and one Te(3) atom. In the second Te site, Te(2) is bonded in a 2-coordinate geometry to one Te(1) and one Te(4) atom. In the third Te site, Te(3) is bonded in an L-shaped geometry to one Te(1) and one Te(4) atom. In the fourth Te site, Te(4) is bonded in an L-shaped geometry to one Te(2) and one Te(3) atom. O(1) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. There are ten inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(2) atom. In the fifth Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Nb(2) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Nb(1) atom. In the eighth Cl site, Cl(8) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(1) atom. In the ninth Cl site, Cl(9) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(1) atom. In the tenth Cl site, Cl(10) is bonded in a single-bond geometry to one Nb(1) atom.

MgNb2Te4OCl10 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgNb2Te4OCl10 cluster. Mg(1) is bonded in a 6-coordinate geometry to one Te(1), one O(1), one Cl(4), one Cl(5), one Cl(8), and one Cl(9) atom. The Mg(1)-Te(1) bond length is 3.03 Å. The Mg(1)-O(1) bond length is 2.21 Å. The Mg(1)-Cl(4) bond length is 2.53 Å. The Mg(1)-Cl(5) bond length is 2.47 Å. The Mg(1)-Cl(8) bond length is 2.43 Å. The Mg(1)-Cl(9) bond length is 2.54 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one Cl(10), one Cl(2), one Cl(7), one Cl(8), and one Cl(9) atom to form distorted corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 12°. The Nb(1)-O(1) bond length is 1.98 Å. The Nb(1)-Cl(10) bond length is 2.39 Å. The Nb(1)-Cl(2) bond length is 2.33 Å. The Nb(1)-Cl(7) bond length is 2.37 Å. The Nb(1)-Cl(8) bond length is 2.59 Å. The Nb(1)-Cl(9) bond length is 2.51 Å. In the second Nb site, Nb(2) is bonded to one O(1), one Cl(1), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 12°. The Nb(2)-O(1) bond length is 1.95 Å. The Nb(2)-Cl(1) bond length is 2.39 Å. The Nb(2)-Cl(3) bond length is 2.31 Å. The Nb(2)-Cl(4) bond length is 2.55 Å. The Nb(2)-Cl(5) bond length is 2.56 Å. The Nb(2)-Cl(6) bond length is 2.31 Å. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Te(2), and one Te(3) atom. The Te(1)-Te(2) bond length is 2.87 Å. The Te(1)-Te(3) bond length is 2.74 Å. In the second Te site, Te(2) is bonded in a 2-coordinate geometry to one Te(1) and one Te(4) atom. The Te(2)-Te(4) bond length is 2.73 Å. In the third Te site, Te(3) is bonded in an L-shaped geometry to one Te(1) and one Te(4) atom. The Te(3)-Te(4) bond length is 2.78 Å. In the fourth Te site, Te(4) is bonded in an L-shaped geometry to one Te(2) and one Te(3) atom. O(1) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. There are ten inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(2) atom. In the fifth Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Nb(2) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Nb(1) atom. In the eighth Cl site, Cl(8) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(1) atom. In the ninth Cl site, Cl(9) is bonded in a distorted L-shaped geometry to one Mg(1) and one Nb(1) atom. In the tenth Cl site, Cl(10) is bonded in a single-bond geometry to one Nb(1) atom.

[CIF] data_MgNb2Te4Cl10O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.158 _cell_length_b 9.046 _cell_length_c 9.675 _cell_angle_alpha 82.808 _cell_angle_beta 90.772 _cell_angle_gamma 76.030 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNb2Te4Cl10O _chemical_formula_sum 'Mg1 Nb2 Te4 Cl10 O1' _cell_volume 602.521 _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 0.399 0.696 0.338 1.0 Nb Nb1 1 0.542 0.616 0.649 1.0 Nb Nb2 1 0.492 0.338 0.379 1.0 Te Te3 1 0.105 0.966 0.184 1.0 Te Te4 1 0.061 0.216 0.962 1.0 Te Te5 1 0.910 0.819 0.022 1.0 Te Te6 1 0.815 0.085 0.831 1.0 Cl Cl7 1 0.452 0.195 0.194 1.0 Cl Cl8 1 0.406 0.468 0.814 1.0 Cl Cl9 1 0.803 0.198 0.441 1.0 Cl Cl10 1 0.172 0.529 0.299 1.0 Cl Cl11 1 0.606 0.521 0.195 1.0 Cl Cl12 1 0.335 0.205 0.538 1.0 Cl Cl13 1 0.863 0.473 0.702 1.0 Cl Cl14 1 0.656 0.782 0.446 1.0 Cl Cl15 1 0.220 0.778 0.551 1.0 Cl Cl16 1 0.559 0.810 0.792 1.0 O O17 1 0.512 0.495 0.497 1.0 [/CIF]

NaGaBP2H3O10

C2/c

monoclinic

NaGaBP2H3O10 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Ga(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. B(1) is bonded in a linear geometry to two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(4) atoms. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ga(1), one P(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one B(1) and one H(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom.

NaGaBP2H3O10 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Na(1)-O(3) bond lengths are 2.32 Å. Both Na(1)-O(4) bond lengths are 2.69 Å. Ga(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. Both Ga(1)-O(1) bond lengths are 2.01 Å. Both Ga(1)-O(5) bond lengths are 1.88 Å. B(1) is bonded in a linear geometry to two equivalent O(2) atoms. Both B(1)-O(2) bond lengths are 1.25 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. The P(1)-O(1) bond length is 1.63 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.55 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(4) atoms. Both H(1)-O(4) bond lengths are 1.19 Å. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(2) atom. The H(2)-O(1) bond length is 1.14 Å. The H(2)-O(2) bond length is 1.25 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ga(1), one P(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one B(1) and one H(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom.

[CIF] data_NaGaBP2H3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.562 _cell_length_b 8.562 _cell_length_c 7.977 _cell_angle_alpha 65.421 _cell_angle_beta 65.421 _cell_angle_gamma 61.181 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaBP2H3O10 _chemical_formula_sum 'Na2 Ga2 B2 P4 H6 O20' _cell_volume 448.594 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.071 0.929 0.250 1.0 Na Na1 1 0.929 0.071 0.750 1.0 Ga Ga2 1 0.000 0.500 0.000 1.0 Ga Ga3 1 0.500 0.000 0.500 1.0 B B4 1 0.606 0.394 0.750 1.0 B B5 1 0.394 0.606 0.250 1.0 P P6 1 0.262 0.139 0.825 1.0 P P7 1 0.861 0.738 0.675 1.0 P P8 1 0.738 0.861 0.175 1.0 P P9 1 0.139 0.262 0.325 1.0 H H10 1 0.500 0.000 0.000 1.0 H H11 1 0.000 0.500 0.500 1.0 H H12 1 0.270 0.485 0.131 1.0 H H13 1 0.515 0.730 0.369 1.0 H H14 1 0.730 0.515 0.869 1.0 H H15 1 0.485 0.270 0.631 1.0 O O16 1 0.206 0.401 0.120 1.0 O O17 1 0.599 0.794 0.380 1.0 O O18 1 0.794 0.599 0.880 1.0 O O19 1 0.401 0.206 0.620 1.0 O O20 1 0.573 0.343 0.646 1.0 O O21 1 0.657 0.427 0.854 1.0 O O22 1 0.427 0.657 0.354 1.0 O O23 1 0.343 0.573 0.146 1.0 O O24 1 0.211 0.018 0.777 1.0 O O25 1 0.982 0.789 0.723 1.0 O O26 1 0.789 0.982 0.223 1.0 O O27 1 0.018 0.211 0.277 1.0 O O28 1 0.354 0.026 0.989 1.0 O O29 1 0.974 0.646 0.511 1.0 O O30 1 0.646 0.974 0.011 1.0 O O31 1 0.026 0.354 0.489 1.0 O O32 1 0.105 0.322 0.864 1.0 O O33 1 0.678 0.895 0.636 1.0 O O34 1 0.895 0.678 0.136 1.0 O O35 1 0.322 0.105 0.364 1.0 [/CIF]

Mg2Sb

C2/c

monoclinic

Mg2Sb is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 10-coordinate geometry to five equivalent Mg(1) and five equivalent Sb(1) atoms. Sb(1) is bonded in a distorted q6 geometry to ten equivalent Mg(1) atoms.

Mg2Sb is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 10-coordinate geometry to five equivalent Mg(1) and five equivalent Sb(1) atoms. There are a spread of Mg(1)-Mg(1) bond distances ranging from 3.14-3.24 Å. There are a spread of Mg(1)-Sb(1) bond distances ranging from 3.10-3.37 Å. Sb(1) is bonded in a distorted q6 geometry to ten equivalent Mg(1) atoms.

[CIF] data_Mg2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.535 _cell_length_b 5.535 _cell_length_c 6.920 _cell_angle_alpha 56.632 _cell_angle_beta 56.632 _cell_angle_gamma 60.904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sb _chemical_formula_sum 'Mg4 Sb2' _cell_volume 142.653 _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 0.222 0.433 0.756 1.0 Mg Mg1 1 0.567 0.778 0.744 1.0 Mg Mg2 1 0.433 0.222 0.256 1.0 Mg Mg3 1 0.778 0.567 0.244 1.0 Sb Sb4 1 0.131 0.869 0.250 1.0 Sb Sb5 1 0.869 0.131 0.750 1.0 [/CIF]

K7NbAs4

Pmn2_1

orthorhombic

K7NbAs4 crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one As(1), one As(3), and two equivalent As(2) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one As(1), two equivalent As(2), and two equivalent As(3) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to one K(4), one As(1), one As(3), and two equivalent As(2) atoms. In the fourth K site, K(4) is bonded in a 6-coordinate geometry to one K(3), one Nb(1), one As(1), one As(3), and two equivalent As(2) atoms. In the fifth K site, K(5) is bonded in a 3-coordinate geometry to one As(1) and two equivalent As(2) atoms. Nb(1) is bonded in a tetrahedral geometry to one K(4), one As(1), one As(3), and two equivalent As(2) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one K(3), one K(4), one K(5), two equivalent K(1), two equivalent K(2), and one Nb(1) atom. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(3), one K(4), one K(5), two equivalent K(1), two equivalent K(2), and one Nb(1) atom. In the third As site, As(3) is bonded in a 9-coordinate geometry to one K(3), one K(4), two equivalent K(1), four equivalent K(2), and one Nb(1) atom.

K7NbAs4 crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one As(1), one As(3), and two equivalent As(2) atoms. The K(1)-As(1) bond length is 3.23 Å. The K(1)-As(3) bond length is 3.34 Å. There is one shorter (3.33 Å) and one longer (3.40 Å) K(1)-As(2) bond length. In the second K site, K(2) is bonded in a 5-coordinate geometry to one As(1), two equivalent As(2), and two equivalent As(3) atoms. The K(2)-As(1) bond length is 3.74 Å. There is one shorter (3.44 Å) and one longer (3.73 Å) K(2)-As(2) bond length. Both K(2)-As(3) bond lengths are 3.46 Å. In the third K site, K(3) is bonded in a 4-coordinate geometry to one K(4), one As(1), one As(3), and two equivalent As(2) atoms. The K(3)-K(4) bond length is 3.27 Å. The K(3)-As(1) bond length is 3.17 Å. The K(3)-As(3) bond length is 3.53 Å. Both K(3)-As(2) bond lengths are 3.38 Å. In the fourth K site, K(4) is bonded in a 6-coordinate geometry to one K(3), one Nb(1), one As(1), one As(3), and two equivalent As(2) atoms. The K(4)-Nb(1) bond length is 3.49 Å. The K(4)-As(1) bond length is 3.56 Å. The K(4)-As(3) bond length is 3.81 Å. Both K(4)-As(2) bond lengths are 3.49 Å. In the fifth K site, K(5) is bonded in a 3-coordinate geometry to one As(1) and two equivalent As(2) atoms. The K(5)-As(1) bond length is 3.24 Å. Both K(5)-As(2) bond lengths are 3.35 Å. Nb(1) is bonded in a tetrahedral geometry to one K(4), one As(1), one As(3), and two equivalent As(2) atoms. The Nb(1)-As(1) bond length is 2.49 Å. The Nb(1)-As(3) bond length is 2.51 Å. Both Nb(1)-As(2) bond lengths are 2.55 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one K(3), one K(4), one K(5), two equivalent K(1), two equivalent K(2), and one Nb(1) atom. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(3), one K(4), one K(5), two equivalent K(1), two equivalent K(2), and one Nb(1) atom. In the third As site, As(3) is bonded in a 9-coordinate geometry to one K(3), one K(4), two equivalent K(1), four equivalent K(2), and one Nb(1) atom.

[CIF] data_K7NbAs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.335 _cell_length_b 9.158 _cell_length_c 10.265 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K7NbAs4 _chemical_formula_sum 'K14 Nb2 As8' _cell_volume 783.513 _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 0.707 0.836 0.717 1.0 K K1 1 0.207 0.164 0.783 1.0 K K2 1 0.207 0.164 0.217 1.0 K K3 1 0.707 0.836 0.283 1.0 K K4 1 0.873 0.467 0.711 1.0 K K5 1 0.373 0.533 0.789 1.0 K K6 1 0.373 0.533 0.211 1.0 K K7 1 0.873 0.467 0.289 1.0 K K8 1 0.163 0.661 0.500 1.0 K K9 1 0.663 0.339 0.000 1.0 K K10 1 0.874 0.038 0.000 1.0 K K11 1 0.374 0.962 0.500 1.0 K K12 1 0.392 0.899 0.000 1.0 K K13 1 0.892 0.101 0.500 1.0 Nb Nb14 1 0.999 0.675 0.000 1.0 Nb Nb15 1 0.499 0.325 0.500 1.0 As As16 1 0.700 0.683 0.000 1.0 As As17 1 0.200 0.317 0.500 1.0 As As18 1 0.094 0.808 0.796 1.0 As As19 1 0.594 0.192 0.704 1.0 As As20 1 0.594 0.192 0.296 1.0 As As21 1 0.094 0.808 0.204 1.0 As As22 1 0.578 0.590 0.500 1.0 As As23 1 0.078 0.410 0.000 1.0 [/CIF]

La21Fe8Sn7C12

Fm-3m

cubic

La21Fe8Sn7C12 crystallizes in the cubic Fm-3m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded to three equivalent Sn(1) and three equivalent C(1) atoms to form distorted LaSn3C3 octahedra that share corners with six equivalent La(1)Sn3C3 octahedra, edges with three equivalent La(1)Sn3C3 octahedra, and a faceface with one La(3)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 18-43°. In the second La site, La(2) is bonded in a distorted L-shaped geometry to one Sn(2), two equivalent Sn(1), and two equivalent C(1) atoms. In the third La site, La(3) is bonded to six equivalent Sn(1) atoms to form face-sharing LaSn6 octahedra. Fe(1) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one La(3), four equivalent La(1), and four equivalent La(2) atoms. In the second Sn site, Sn(2) is bonded to twelve equivalent La(2) atoms to form SnLa12 cuboctahedra that share corners with twenty-four equivalent C(1)La4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. C(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Fe(1) atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent Sn(2)La12 cuboctahedra and edges with five equivalent C(1)La4Fe2 octahedra.

La21Fe8Sn7C12 crystallizes in the cubic Fm-3m space group. There are three inequivalent La sites. In the first La site, La(1) is bonded to three equivalent Sn(1) and three equivalent C(1) atoms to form distorted LaSn3C3 octahedra that share corners with six equivalent La(1)Sn3C3 octahedra, edges with three equivalent La(1)Sn3C3 octahedra, and a faceface with one La(3)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 18-43°. All La(1)-Sn(1) bond lengths are 3.39 Å. All La(1)-C(1) bond lengths are 2.70 Å. In the second La site, La(2) is bonded in a distorted L-shaped geometry to one Sn(2), two equivalent Sn(1), and two equivalent C(1) atoms. The La(2)-Sn(2) bond length is 3.96 Å. Both La(2)-Sn(1) bond lengths are 3.42 Å. Both La(2)-C(1) bond lengths are 2.60 Å. In the third La site, La(3) is bonded to six equivalent Sn(1) atoms to form face-sharing LaSn6 octahedra. All La(3)-Sn(1) bond lengths are 3.47 Å. Fe(1) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. All Fe(1)-C(1) bond lengths are 1.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one La(3), four equivalent La(1), and four equivalent La(2) atoms. In the second Sn site, Sn(2) is bonded to twelve equivalent La(2) atoms to form SnLa12 cuboctahedra that share corners with twenty-four equivalent C(1)La4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. C(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Fe(1) atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent Sn(2)La12 cuboctahedra and edges with five equivalent C(1)La4Fe2 octahedra.

[CIF] data_La21Fe8Sn7C12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.644 _cell_length_b 11.644 _cell_length_c 11.644 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La21Fe8Sn7C12 _chemical_formula_sum 'La21 Fe8 Sn7 C12' _cell_volume 1116.202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.094 0.635 0.635 1.0 La La1 1 0.365 0.365 0.365 1.0 La La2 1 0.635 0.635 0.635 1.0 La La3 1 0.000 0.340 0.660 1.0 La La4 1 0.000 0.340 0.000 1.0 La La5 1 0.340 0.000 0.000 1.0 La La6 1 0.660 0.000 0.340 1.0 La La7 1 0.365 0.906 0.365 1.0 La La8 1 0.635 0.635 0.094 1.0 La La9 1 0.660 0.340 0.000 1.0 La La10 1 0.340 0.000 0.660 1.0 La La11 1 0.340 0.660 0.000 1.0 La La12 1 0.000 0.000 0.660 1.0 La La13 1 0.635 0.094 0.635 1.0 La La14 1 0.000 0.000 0.340 1.0 La La15 1 0.660 0.000 0.000 1.0 La La16 1 0.500 0.500 0.500 1.0 La La17 1 0.000 0.660 0.340 1.0 La La18 1 0.906 0.365 0.365 1.0 La La19 1 0.000 0.660 0.000 1.0 La La20 1 0.365 0.365 0.906 1.0 Fe Fe21 1 0.412 0.196 0.196 1.0 Fe Fe22 1 0.588 0.804 0.804 1.0 Fe Fe23 1 0.804 0.804 0.804 1.0 Fe Fe24 1 0.804 0.588 0.804 1.0 Fe Fe25 1 0.196 0.196 0.412 1.0 Fe Fe26 1 0.196 0.412 0.196 1.0 Fe Fe27 1 0.196 0.196 0.196 1.0 Fe Fe28 1 0.804 0.804 0.588 1.0 Sn Sn29 1 0.289 0.711 0.289 1.0 Sn Sn30 1 0.289 0.711 0.711 1.0 Sn Sn31 1 0.711 0.289 0.711 1.0 Sn Sn32 1 0.711 0.289 0.289 1.0 Sn Sn33 1 0.000 0.000 0.000 1.0 Sn Sn34 1 0.289 0.289 0.711 1.0 Sn Sn35 1 0.711 0.711 0.289 1.0 C C36 1 0.890 0.610 0.610 1.0 C C37 1 0.390 0.110 0.110 1.0 C C38 1 0.610 0.890 0.610 1.0 C C39 1 0.110 0.110 0.390 1.0 C C40 1 0.890 0.890 0.610 1.0 C C41 1 0.390 0.110 0.390 1.0 C C42 1 0.110 0.390 0.110 1.0 C C43 1 0.610 0.610 0.890 1.0 C C44 1 0.890 0.610 0.890 1.0 C C45 1 0.610 0.890 0.890 1.0 C C46 1 0.390 0.390 0.110 1.0 C C47 1 0.110 0.390 0.390 1.0 [/CIF]

RbMg6W

P-6m2

hexagonal

RbMg6W crystallizes in the hexagonal P-6m2 space group. Rb(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form RbMg12 cuboctahedra that share corners with six equivalent Rb(1)Mg12 cuboctahedra, faces with two equivalent Rb(1)Mg12 cuboctahedra, and faces with six equivalent W(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Rb(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms. W(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form WMg12 cuboctahedra that share corners with six equivalent W(1)Mg12 cuboctahedra, faces with two equivalent W(1)Mg12 cuboctahedra, and faces with six equivalent Rb(1)Mg12 cuboctahedra.

RbMg6W crystallizes in the hexagonal P-6m2 space group. Rb(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form RbMg12 cuboctahedra that share corners with six equivalent Rb(1)Mg12 cuboctahedra, faces with two equivalent Rb(1)Mg12 cuboctahedra, and faces with six equivalent W(1)Mg12 cuboctahedra. All Rb(1)-Mg(1) bond lengths are 3.23 Å. All Rb(1)-Mg(2) bond lengths are 3.23 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms. Both Mg(1)-Mg(1) bond lengths are 2.86 Å. All Mg(1)-Mg(2) bond lengths are 3.20 Å. Both Mg(1)-W(1) bond lengths are 3.05 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Rb(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms. There are two shorter (3.03 Å) and two longer (3.41 Å) Mg(2)-Mg(2) bond lengths. Both Mg(2)-W(1) bond lengths are 3.22 Å. W(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form WMg12 cuboctahedra that share corners with six equivalent W(1)Mg12 cuboctahedra, faces with two equivalent W(1)Mg12 cuboctahedra, and faces with six equivalent Rb(1)Mg12 cuboctahedra.

[CIF] data_RbMg6W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.441 _cell_length_b 6.441 _cell_length_c 5.118 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMg6W _chemical_formula_sum 'Rb1 Mg6 W1' _cell_volume 183.857 _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 0.333 0.667 0.500 1.0 Mg Mg1 1 0.815 0.629 0.500 1.0 Mg Mg2 1 0.371 0.185 0.500 1.0 Mg Mg3 1 0.815 0.185 0.500 1.0 Mg Mg4 1 0.157 0.314 0.000 1.0 Mg Mg5 1 0.686 0.843 0.000 1.0 Mg Mg6 1 0.157 0.843 0.000 1.0 W W7 1 0.667 0.333 0.000 1.0 [/CIF]

EuSmTiNbO6

F-43m

cubic

EuSmTiNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Sm(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Sm(1) is bonded to twelve equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with twelve equivalent Sm(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Sm(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 Ti(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Eu(1), two equivalent Sm(1), one Ti(1), and one Nb(1) atom.

EuSmTiNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Sm(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.83 Å. Sm(1) is bonded to twelve equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with twelve equivalent Sm(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All Sm(1)-O(1) bond lengths are 2.83 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ti(1)-O(1) bond lengths are 1.97 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Sm(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 Eu(1), two equivalent Sm(1), one Ti(1), and one Nb(1) atom.

[CIF] data_SmEuTiNbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.658 _cell_length_b 5.658 _cell_length_c 5.658 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmEuTiNbO6 _chemical_formula_sum 'Sm1 Eu1 Ti1 Nb1 O6' _cell_volume 128.110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.750 0.750 0.750 1.0 Eu Eu1 1 0.250 0.250 0.250 1.0 Ti Ti2 1 0.500 0.500 0.500 1.0 Nb Nb3 1 0.000 0.000 0.000 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]

CoMoO4

C2/m

monoclinic

CoMoO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Co(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mo(1), one Mo(2), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Mo(2) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mo(1), two equivalent Mo(2), and one Co(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mo(1), one Co(1), and two equivalent Co(2) atoms.

CoMoO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. The Mo(1)-O(4) bond length is 1.92 Å. The Mo(1)-O(5) bond length is 1.90 Å. Both Mo(1)-O(1) bond lengths are 1.73 Å. Both Mo(1)-O(2) bond lengths are 2.32 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Mo(2)-O(2) bond lengths are 1.90 Å. Both Mo(2)-O(3) bond lengths are 1.73 Å. Both Mo(2)-O(4) bond lengths are 2.35 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. The Co(1)-O(4) bond length is 2.05 Å. The Co(1)-O(5) bond length is 2.02 Å. Both Co(1)-O(2) bond lengths are 2.17 Å. Both Co(1)-O(3) bond lengths are 1.97 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. Both Co(2)-O(1) bond lengths are 1.98 Å. Both Co(2)-O(2) bond lengths are 2.04 Å. Both Co(2)-O(5) bond lengths are 2.13 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Co(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mo(1), one Mo(2), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Mo(2) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mo(1), two equivalent Mo(2), and one Co(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mo(1), one Co(1), and two equivalent Co(2) atoms.

[CIF] data_CoMoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.520 _cell_length_b 6.520 _cell_length_c 7.648 _cell_angle_alpha 72.716 _cell_angle_beta 72.716 _cell_angle_gamma 85.478 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoMoO4 _chemical_formula_sum 'Co4 Mo4 O16' _cell_volume 296.423 _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 Co Co0 1 0.309 0.309 0.841 1.0 Co Co1 1 0.691 0.691 0.159 1.0 Co Co2 1 0.689 0.311 0.500 1.0 Co Co3 1 0.311 0.689 0.500 1.0 Mo Mo4 1 0.719 0.719 0.640 1.0 Mo Mo5 1 0.281 0.281 0.360 1.0 Mo Mo6 1 0.282 0.718 0.000 1.0 Mo Mo7 1 0.718 0.282 0.000 1.0 O O8 1 0.685 0.994 0.579 1.0 O O9 1 0.649 0.346 0.238 1.0 O O10 1 0.993 0.319 0.924 1.0 O O11 1 0.653 0.653 0.914 1.0 O O12 1 0.346 0.649 0.238 1.0 O O13 1 0.350 0.350 0.560 1.0 O O14 1 0.994 0.685 0.579 1.0 O O15 1 0.351 0.654 0.762 1.0 O O16 1 0.319 0.993 0.924 1.0 O O17 1 0.650 0.650 0.440 1.0 O O18 1 0.654 0.351 0.762 1.0 O O19 1 0.347 0.347 0.086 1.0 O O20 1 0.315 0.006 0.421 1.0 O O21 1 0.681 0.007 0.076 1.0 O O22 1 0.006 0.315 0.421 1.0 O O23 1 0.007 0.681 0.076 1.0 [/CIF]

Ca(H2O)7H2O(I)2

P-1

triclinic

Ca(H2O)7H2O(I)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydriodic acid atoms, two water molecules, and one Ca(H2O)7 cluster. In the Ca(H2O)7 cluster, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(1) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(1) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(7) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(2) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(8) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(7) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(8) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one H(7), and one H(8) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one H(10), and one H(2) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Ca(1), one H(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one H(5), and one H(6) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ca(1), one H(1), and one H(16) atom. In the sixth O site, O(7) is bonded in a distorted water-like geometry to one Ca(1), one H(12), and one H(9) atom. In the seventh O site, O(8) is bonded in a distorted water-like geometry to one Ca(1), one H(11), and one H(13) atom.

Ca(H2O)7H2O(I)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydriodic acid atoms, two water molecules, and one Ca(H2O)7 cluster. In the Ca(H2O)7 cluster, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.43 Å. The Ca(1)-O(2) bond length is 2.43 Å. The Ca(1)-O(4) bond length is 2.40 Å. The Ca(1)-O(5) bond length is 2.58 Å. The Ca(1)-O(7) bond length is 2.44 Å. The Ca(1)-O(8) bond length is 2.42 Å. There is one shorter (2.60 Å) and one longer (2.63 Å) Ca(1)-O(3) bond length. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. The H(3)-O(3) bond length is 0.99 Å. In the fourth 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. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. The H(5)-O(4) bond length is 0.99 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. The H(6)-O(4) bond length is 0.97 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(1) atom. The H(7)-O(1) bond length is 0.98 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(1) atom. The H(8)-O(1) bond length is 0.99 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(7) atom. The H(9)-O(7) bond length is 0.98 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(2) atom. The H(10)-O(2) bond length is 0.99 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(8) atom. The H(11)-O(8) bond length is 0.98 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(7) atom. The H(12)-O(7) bond length is 0.98 Å. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(8) atom. The H(13)-O(8) bond length is 0.98 Å. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one O(5) atom. The H(16)-O(5) bond length is 1.00 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one H(7), and one H(8) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one H(10), and one H(2) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Ca(1), one H(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one H(5), and one H(6) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ca(1), one H(1), and one H(16) atom. In the sixth O site, O(7) is bonded in a distorted water-like geometry to one Ca(1), one H(12), and one H(9) atom. In the seventh O site, O(8) is bonded in a distorted water-like geometry to one Ca(1), one H(11), and one H(13) atom.

[CIF] data_CaH16(IO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.709 _cell_length_b 8.771 _cell_length_c 10.750 _cell_angle_alpha 87.018 _cell_angle_beta 84.226 _cell_angle_gamma 71.899 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH16(IO4)2 _chemical_formula_sum 'Ca2 H32 I4 O16' _cell_volume 687.252 _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 0.937 0.117 0.679 1.0 Ca Ca1 1 0.063 0.883 0.321 1.0 H H2 1 0.892 0.786 0.754 1.0 H H3 1 0.108 0.214 0.246 1.0 H H4 1 0.830 0.986 0.938 1.0 H H5 1 0.170 0.014 0.062 1.0 H H6 1 0.248 0.085 0.467 1.0 H H7 1 0.752 0.915 0.533 1.0 H H8 1 0.293 0.912 0.525 1.0 H H9 1 0.707 0.088 0.475 1.0 H H10 1 0.914 0.284 0.419 1.0 H H11 1 0.086 0.716 0.581 1.0 H H12 1 0.816 0.421 0.518 1.0 H H13 1 0.184 0.579 0.482 1.0 H H14 1 0.354 0.963 0.730 1.0 H H15 1 0.646 0.037 0.270 1.0 H H16 1 0.259 0.098 0.829 1.0 H H17 1 0.741 0.902 0.171 1.0 H H18 1 0.527 0.243 0.782 1.0 H H19 1 0.473 0.757 0.218 1.0 H H20 1 0.807 0.166 0.965 1.0 H H21 1 0.193 0.834 0.035 1.0 H H22 1 0.010 0.372 0.836 1.0 H H23 1 0.990 0.628 0.164 1.0 H H24 1 0.523 0.267 0.636 1.0 H H25 1 0.477 0.733 0.364 1.0 H H26 1 0.838 0.465 0.765 1.0 H H27 1 0.162 0.535 0.235 1.0 H H28 1 0.633 0.311 0.137 1.0 H H29 1 0.367 0.689 0.863 1.0 H H30 1 0.756 0.410 0.071 1.0 H H31 1 0.244 0.590 0.929 1.0 H H32 1 0.089 0.773 0.791 1.0 H H33 1 0.911 0.227 0.209 1.0 I I34 1 0.278 0.293 0.986 1.0 I I35 1 0.722 0.707 0.014 1.0 I I36 1 0.586 0.717 0.610 1.0 I I37 1 0.414 0.283 0.390 1.0 O O38 1 0.236 0.039 0.761 1.0 O O39 1 0.764 0.961 0.239 1.0 O O40 1 0.843 0.086 0.899 1.0 O O41 1 0.157 0.914 0.101 1.0 O O42 1 0.190 0.002 0.496 1.0 O O43 1 0.810 0.998 0.504 1.0 O O44 1 0.891 0.309 0.509 1.0 O O45 1 0.109 0.691 0.491 1.0 O O46 1 0.003 0.813 0.724 1.0 O O47 1 0.997 0.187 0.276 1.0 O O48 1 0.757 0.300 0.097 1.0 O O49 1 0.243 0.700 0.903 1.0 O O50 1 0.605 0.231 0.703 1.0 O O51 1 0.395 0.769 0.297 1.0 O O52 1 0.937 0.364 0.768 1.0 O O53 1 0.063 0.636 0.232 1.0 [/CIF]

MgAl4(CuO4)2

P1

triclinic

MgAl4(CuO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one O(6) and one O(8) atom. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one O(3) and one O(7) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted AlO6 octahedra that share corners with three equivalent Al(3)O4 tetrahedra, corners with three equivalent Al(4)O4 tetrahedra, and edges with two equivalent Al(2)O6 octahedra. In the second Al site, Al(2) 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 AlO6 octahedra that share corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(4)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. In the third Al site, Al(3) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and an edgeedge with one Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-59°. In the fourth Al site, Al(4) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and an edgeedge with one Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one Al(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(2), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Al(2), and one Al(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(1), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Cu(2), one Al(1), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Cu(1), one Al(1), one Al(3), and one Al(4) atom.

MgAl4(CuO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Mg(1)-O(3) bond length is 2.02 Å. The Mg(1)-O(4) bond length is 1.99 Å. The Mg(1)-O(5) bond length is 1.99 Å. The Mg(1)-O(6) bond length is 2.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one O(6) and one O(8) atom. The Cu(1)-O(6) bond length is 1.92 Å. The Cu(1)-O(8) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one O(3) and one O(7) atom. The Cu(2)-O(3) bond length is 1.92 Å. The Cu(2)-O(7) bond length is 1.96 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted AlO6 octahedra that share corners with three equivalent Al(3)O4 tetrahedra, corners with three equivalent Al(4)O4 tetrahedra, and edges with two equivalent Al(2)O6 octahedra. The Al(1)-O(1) bond length is 1.95 Å. The Al(1)-O(2) bond length is 1.96 Å. The Al(1)-O(3) bond length is 1.89 Å. The Al(1)-O(6) bond length is 1.89 Å. The Al(1)-O(7) bond length is 2.05 Å. The Al(1)-O(8) bond length is 2.09 Å. In the second Al site, Al(2) 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 AlO6 octahedra that share corners with two equivalent Al(3)O4 tetrahedra, corners with two equivalent Al(4)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. The Al(2)-O(1) bond length is 2.00 Å. The Al(2)-O(2) bond length is 2.00 Å. The Al(2)-O(3) bond length is 1.94 Å. The Al(2)-O(4) bond length is 1.95 Å. The Al(2)-O(5) bond length is 1.95 Å. The Al(2)-O(6) bond length is 1.94 Å. In the third Al site, Al(3) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and an edgeedge with one Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-59°. The Al(3)-O(1) bond length is 1.80 Å. The Al(3)-O(4) bond length is 1.77 Å. The Al(3)-O(7) bond length is 1.88 Å. The Al(3)-O(8) bond length is 1.88 Å. In the fourth Al site, Al(4) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and an edgeedge with one Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-58°. The Al(4)-O(2) bond length is 1.80 Å. The Al(4)-O(5) bond length is 1.77 Å. The Al(4)-O(7) bond length is 1.88 Å. The Al(4)-O(8) bond length is 1.88 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one Al(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(2), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Al(2), and one Al(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(1), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Cu(2), one Al(1), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Cu(1), one Al(1), one Al(3), and one Al(4) atom.

[CIF] data_MgAl4(CuO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.845 _cell_length_b 5.748 _cell_length_c 6.476 _cell_angle_alpha 120.002 _cell_angle_beta 83.313 _cell_angle_gamma 63.692 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl4(CuO4)2 _chemical_formula_sum 'Mg1 Al4 Cu2 O8' _cell_volume 152.072 _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 0.172 0.656 0.827 1.0 Al Al1 1 0.846 0.308 0.156 1.0 Al Al2 1 0.343 0.315 0.158 1.0 Al Al3 1 0.188 0.077 0.485 1.0 Al Al4 1 0.733 0.078 0.591 1.0 Cu Cu5 1 0.748 0.670 0.999 1.0 Cu Cu6 1 0.578 0.678 0.673 1.0 O O7 1 0.439 0.640 0.310 1.0 O O8 1 0.920 0.641 0.330 1.0 O O9 1 0.243 0.006 0.005 1.0 O O10 1 0.315 0.289 0.448 1.0 O O11 1 0.397 0.289 0.842 1.0 O O12 1 0.751 0.005 0.004 1.0 O O13 1 0.870 0.199 0.413 1.0 O O14 1 0.933 0.193 0.782 1.0 [/CIF]

Gd2AgZn

P4/mmm

tetragonal

Gd2AgZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. Gd(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Zn(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms.

Gd2AgZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. Gd(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Zn(1) atoms. All Gd(1)-Ag(1) bond lengths are 3.17 Å. All Gd(1)-Zn(1) bond lengths are 3.10 Å. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms.

[CIF] data_Gd2ZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.611 _cell_length_b 3.611 _cell_length_c 7.253 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2ZnAg _chemical_formula_sum 'Gd2 Zn1 Ag1' _cell_volume 94.567 _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 Gd Gd0 1 0.000 0.000 0.741 1.0 Gd Gd1 1 0.000 0.000 0.259 1.0 Zn Zn2 1 0.500 0.500 0.500 1.0 Ag Ag3 1 0.500 0.500 0.000 1.0 [/CIF]

(Rb)2KAsI6

Fm-3m

cubic

(Rb)2KAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-17-7 atoms inside a KAsI6 framework. In the KAsI6 framework, K(1) is bonded to six equivalent I(1) atoms to form KI6 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 K(1)I6 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one K(1) and one As(1) atom.

(Rb)2KAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-17-7 atoms inside a KAsI6 framework. In the KAsI6 framework, K(1) is bonded to six equivalent I(1) atoms to form KI6 octahedra that share corners with six equivalent As(1)I6 octahedra. The corner-sharing octahedra are not tilted. All K(1)-I(1) bond lengths are 3.36 Å. As(1) is bonded to six equivalent I(1) atoms to form AsI6 octahedra that share corners with six equivalent K(1)I6 octahedra. The corner-sharing octahedra are not tilted. All As(1)-I(1) bond lengths are 2.87 Å. I(1) is bonded in a linear geometry to one K(1) and one As(1) atom.

[CIF] data_KRb2AsI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.818 _cell_length_b 8.818 _cell_length_c 8.818 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRb2AsI6 _chemical_formula_sum 'K1 Rb2 As1 I6' _cell_volume 484.860 _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 0.500 0.500 0.500 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Rb Rb2 1 0.250 0.250 0.250 1.0 As As3 1 0.000 0.000 0.000 1.0 I I4 1 0.769 0.231 0.231 1.0 I I5 1 0.231 0.231 0.769 1.0 I I6 1 0.231 0.769 0.769 1.0 I I7 1 0.231 0.769 0.231 1.0 I I8 1 0.769 0.231 0.769 1.0 I I9 1 0.769 0.769 0.231 1.0 [/CIF]

La5Mn7Co(PbO8)3

P1

triclinic

La5Mn7Co(PbO8)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(19), one O(20), one O(24), one O(4), one O(5), and two equivalent O(23) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(14), one O(15), one O(16), one O(20), one O(21), one O(22), one O(23), one O(24), one O(8), and two equivalent O(19) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(17), one O(2), one O(3), one O(4), one O(9), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(22), one O(7), one O(8), one O(9), and two equivalent O(12) atoms. In the fifth La site, La(5) is bonded in a 12-coordinate geometry to one O(13), one O(14), one O(15), one O(16), one O(2), one O(20), one O(21), one O(22), one O(24), one O(8), and two equivalent O(18) atoms. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(2), one O(20), one O(23), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the second Mn site, Mn(2) is bonded to one O(11), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(17), one O(4), one O(6), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(13), one O(15), one O(17), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. In the fifth Mn site, Mn(5) is bonded to one O(12), one O(13), one O(16), one O(22), one O(3), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-20°. In the sixth Mn site, Mn(6) is bonded to one O(15), one O(18), one O(19), one O(21), one O(24), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(4) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. Co(1) is bonded to one O(14), one O(16), one O(18), one O(19), one O(20), and one O(22) atom to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), and two equivalent O(7) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(17), one O(18), and one O(9) atom. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(20), one O(24), and one O(6) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Mn(3), one Mn(7), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(3), one La(5), one Mn(1), and one Mn(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(3), one Mn(2), one Mn(5), and one Pb(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(3), one Mn(3), one Mn(7), and one Pb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one Mn(1), one Mn(2), and one Pb(1) atom. In the sixth O site, O(6) is bonded to two equivalent La(3), one Mn(2), one Mn(3), and one Pb(3) atom to form distorted corner-sharing OLa2Mn2Pb square pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(4), one Mn(2), one Mn(3), and two equivalent Pb(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(2), one La(4), one La(5), one Mn(4), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(3), one La(4), one Mn(2), one Mn(5), and one Pb(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one La(3), one Mn(3), one Mn(4), and one Pb(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(1), one La(3), one Mn(1), one Mn(2), and one Pb(1) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(4), one Mn(4), one Mn(5), and one Pb(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one La(5), one Mn(4), and one Mn(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one La(2), one La(5), one Mn(1), and one Co(1) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Mn(4), and one Mn(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one La(2), one La(4), one La(5), one Mn(5), and one Co(1) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one La(3), one La(4), one Mn(3), one Mn(4), and one Pb(2) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to two equivalent La(5), one Mn(6), one Co(1), and one Pb(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(6), and one Co(1) atom. In the twentieth O site, O(20) is bonded in a distorted linear geometry to one La(1), one La(2), one La(5), one Mn(1), one Co(1), and one Pb(3) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one La(2), one La(5), one Mn(6), and one Mn(7) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Mn(5), and one Co(1) atom. In the twenty-third O site, O(23) is bonded to one La(2), two equivalent La(1), one Mn(1), and one Mn(7) atom to form distorted corner-sharing OLa3Mn2 square pyramids. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(5), one Mn(6), one Mn(7), and one Pb(3) atom.

La5Mn7Co(PbO8)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(19), one O(20), one O(24), one O(4), one O(5), and two equivalent O(23) atoms. The La(1)-O(1) bond length is 2.48 Å. The La(1)-O(11) bond length is 2.79 Å. The La(1)-O(19) bond length is 2.45 Å. The La(1)-O(20) bond length is 2.76 Å. The La(1)-O(24) bond length is 2.76 Å. The La(1)-O(4) bond length is 2.81 Å. The La(1)-O(5) bond length is 2.46 Å. Both La(1)-O(23) bond lengths are 2.77 Å. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(14), one O(15), one O(16), one O(20), one O(21), one O(22), one O(23), one O(24), one O(8), and two equivalent O(19) atoms. The La(2)-O(12) bond length is 3.00 Å. The La(2)-O(14) bond length is 2.70 Å. The La(2)-O(15) bond length is 2.48 Å. The La(2)-O(16) bond length is 2.70 Å. The La(2)-O(20) bond length is 2.96 Å. The La(2)-O(21) bond length is 2.69 Å. The La(2)-O(22) bond length is 2.47 Å. The La(2)-O(23) bond length is 2.48 Å. The La(2)-O(24) bond length is 3.03 Å. The La(2)-O(8) bond length is 2.71 Å. There is one shorter (2.76 Å) and one longer (2.80 Å) La(2)-O(19) bond length. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(17), one O(2), one O(3), one O(4), one O(9), and two equivalent O(6) atoms. The La(3)-O(10) bond length is 2.46 Å. The La(3)-O(11) bond length is 2.78 Å. The La(3)-O(17) bond length is 2.80 Å. The La(3)-O(2) bond length is 2.49 Å. The La(3)-O(3) bond length is 2.46 Å. The La(3)-O(4) bond length is 2.78 Å. The La(3)-O(9) bond length is 2.80 Å. There is one shorter (2.76 Å) and one longer (2.78 Å) La(3)-O(6) bond length. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(22), one O(7), one O(8), one O(9), and two equivalent O(12) atoms. The La(4)-O(15) bond length is 2.78 Å. The La(4)-O(16) bond length is 2.46 Å. The La(4)-O(17) bond length is 2.80 Å. The La(4)-O(22) bond length is 2.74 Å. The La(4)-O(7) bond length is 2.46 Å. The La(4)-O(8) bond length is 2.46 Å. The La(4)-O(9) bond length is 2.78 Å. There is one shorter (2.75 Å) and one longer (2.78 Å) La(4)-O(12) bond length. In the fifth La site, La(5) is bonded in a 12-coordinate geometry to one O(13), one O(14), one O(15), one O(16), one O(2), one O(20), one O(21), one O(22), one O(24), one O(8), and two equivalent O(18) atoms. The La(5)-O(13) bond length is 2.44 Å. The La(5)-O(14) bond length is 2.47 Å. The La(5)-O(15) bond length is 2.86 Å. The La(5)-O(16) bond length is 3.11 Å. The La(5)-O(2) bond length is 3.05 Å. The La(5)-O(20) bond length is 2.77 Å. The La(5)-O(21) bond length is 2.49 Å. The La(5)-O(22) bond length is 2.83 Å. The La(5)-O(24) bond length is 2.81 Å. The La(5)-O(8) bond length is 3.22 Å. There is one shorter (2.75 Å) and one longer (2.80 Å) La(5)-O(18) bond length. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(2), one O(20), one O(23), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. The Mn(1)-O(11) bond length is 1.98 Å. The Mn(1)-O(14) bond length is 1.96 Å. The Mn(1)-O(2) bond length is 2.00 Å. The Mn(1)-O(20) bond length is 1.93 Å. The Mn(1)-O(23) bond length is 2.01 Å. The Mn(1)-O(5) bond length is 2.00 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 15-20°. The Mn(2)-O(11) bond length is 1.97 Å. The Mn(2)-O(3) bond length is 1.99 Å. The Mn(2)-O(5) bond length is 1.98 Å. The Mn(2)-O(6) bond length is 2.00 Å. The Mn(2)-O(7) bond length is 2.01 Å. The Mn(2)-O(9) bond length is 1.97 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(17), one O(4), one O(6), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. The Mn(3)-O(1) bond length is 2.00 Å. The Mn(3)-O(10) bond length is 2.01 Å. The Mn(3)-O(17) bond length is 1.98 Å. The Mn(3)-O(4) bond length is 1.99 Å. The Mn(3)-O(6) bond length is 2.01 Å. The Mn(3)-O(7) bond length is 2.02 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(13), one O(15), one O(17), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. The Mn(4)-O(10) bond length is 1.97 Å. The Mn(4)-O(12) bond length is 2.01 Å. The Mn(4)-O(13) bond length is 2.03 Å. The Mn(4)-O(15) bond length is 2.00 Å. The Mn(4)-O(17) bond length is 1.97 Å. The Mn(4)-O(8) bond length is 2.01 Å. In the fifth Mn site, Mn(5) is bonded to one O(12), one O(13), one O(16), one O(22), one O(3), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-20°. The Mn(5)-O(12) bond length is 1.99 Å. The Mn(5)-O(13) bond length is 2.02 Å. The Mn(5)-O(16) bond length is 1.95 Å. The Mn(5)-O(22) bond length is 1.95 Å. The Mn(5)-O(3) bond length is 1.99 Å. The Mn(5)-O(9) bond length is 1.99 Å. In the sixth Mn site, Mn(6) is bonded to one O(15), one O(18), one O(19), one O(21), one O(24), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. The Mn(6)-O(15) bond length is 1.98 Å. The Mn(6)-O(18) bond length is 1.93 Å. The Mn(6)-O(19) bond length is 1.96 Å. The Mn(6)-O(21) bond length is 1.97 Å. The Mn(6)-O(24) bond length is 1.96 Å. The Mn(6)-O(8) bond length is 1.98 Å. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(4) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. The Mn(7)-O(1) bond length is 1.97 Å. The Mn(7)-O(2) bond length is 2.02 Å. The Mn(7)-O(21) bond length is 2.00 Å. The Mn(7)-O(23) bond length is 2.01 Å. The Mn(7)-O(24) bond length is 1.98 Å. The Mn(7)-O(4) bond length is 1.96 Å. Co(1) is bonded to one O(14), one O(16), one O(18), one O(19), one O(20), and one O(22) atom to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. The Co(1)-O(14) bond length is 2.01 Å. The Co(1)-O(16) bond length is 2.02 Å. The Co(1)-O(18) bond length is 2.07 Å. The Co(1)-O(19) bond length is 2.07 Å. The Co(1)-O(20) bond length is 1.99 Å. The Co(1)-O(22) bond length is 2.02 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), and two equivalent O(7) atoms. The Pb(1)-O(1) bond length is 2.81 Å. The Pb(1)-O(10) bond length is 2.81 Å. The Pb(1)-O(11) bond length is 2.55 Å. The Pb(1)-O(12) bond length is 2.55 Å. The Pb(1)-O(3) bond length is 2.81 Å. The Pb(1)-O(4) bond length is 2.55 Å. The Pb(1)-O(5) bond length is 2.81 Å. There is one shorter (2.76 Å) and one longer (2.79 Å) Pb(1)-O(7) bond length. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(17), one O(18), and one O(9) atom. The Pb(2)-O(17) bond length is 2.55 Å. The Pb(2)-O(18) bond length is 2.53 Å. The Pb(2)-O(9) bond length is 2.53 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(20), one O(24), and one O(6) atom. The Pb(3)-O(20) bond length is 2.64 Å. The Pb(3)-O(24) bond length is 2.59 Å. The Pb(3)-O(6) bond length is 2.53 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Mn(3), one Mn(7), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(3), one La(5), one Mn(1), and one Mn(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(3), one Mn(2), one Mn(5), and one Pb(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(3), one Mn(3), one Mn(7), and one Pb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one Mn(1), one Mn(2), and one Pb(1) atom. In the sixth O site, O(6) is bonded to two equivalent La(3), one Mn(2), one Mn(3), and one Pb(3) atom to form distorted corner-sharing OLa2Mn2Pb square pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(4), one Mn(2), one Mn(3), and two equivalent Pb(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(2), one La(4), one La(5), one Mn(4), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(3), one La(4), one Mn(2), one Mn(5), and one Pb(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one La(3), one Mn(3), one Mn(4), and one Pb(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(1), one La(3), one Mn(1), one Mn(2), and one Pb(1) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(4), one Mn(4), one Mn(5), and one Pb(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one La(5), one Mn(4), and one Mn(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one La(2), one La(5), one Mn(1), and one Co(1) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Mn(4), and one Mn(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one La(2), one La(4), one La(5), one Mn(5), and one Co(1) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one La(3), one La(4), one Mn(3), one Mn(4), and one Pb(2) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to two equivalent La(5), one Mn(6), one Co(1), and one Pb(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(6), and one Co(1) atom. In the twentieth O site, O(20) is bonded in a distorted linear geometry to one La(1), one La(2), one La(5), one Mn(1), one Co(1), and one Pb(3) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one La(2), one La(5), one Mn(6), and one Mn(7) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Mn(5), and one Co(1) atom. In the twenty-third O site, O(23) is bonded to one La(2), two equivalent La(1), one Mn(1), and one Mn(7) atom to form distorted corner-sharing OLa3Mn2 square pyramids. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(5), one Mn(6), one Mn(7), and one Pb(3) atom.

[CIF] data_La5Mn7Co(PbO8)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.514 _cell_length_b 7.955 _cell_length_c 11.125 _cell_angle_alpha 90.063 _cell_angle_beta 90.007 _cell_angle_gamma 90.749 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Mn7Co(PbO8)3 _chemical_formula_sum 'La5 Mn7 Co1 Pb3 O24' _cell_volume 487.945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.501 0.248 0.001 1.0 La La1 1 0.002 0.248 0.250 1.0 La La2 1 0.000 0.750 0.750 1.0 La La3 1 0.501 0.247 0.500 1.0 La La4 1 0.998 0.754 0.248 1.0 Mn Mn5 1 0.002 0.999 0.000 1.0 Mn Mn6 1 0.500 0.000 0.750 1.0 Mn Mn7 1 0.500 0.500 0.750 1.0 Mn Mn8 1 1.000 0.501 0.500 1.0 Mn Mn9 1 0.999 0.001 0.499 1.0 Mn Mn10 1 0.499 0.500 0.250 1.0 Mn Mn11 1 0.001 0.500 1.000 1.0 Co Co12 1 0.500 1.000 0.250 1.0 Pb Pb13 1 0.999 0.251 0.749 1.0 Pb Pb14 1 0.500 0.751 0.499 1.0 Pb Pb15 1 0.502 0.750 0.000 1.0 O O16 1 0.281 0.471 0.892 1.0 O O17 1 0.999 0.751 0.974 1.0 O O18 1 0.781 0.969 0.640 1.0 O O19 1 0.775 0.479 0.864 1.0 O O20 1 0.719 0.030 0.890 1.0 O O21 1 0.499 0.751 0.773 1.0 O O22 1 0.502 0.249 0.721 1.0 O O23 1 0.276 0.459 0.387 1.0 O O24 1 0.276 0.977 0.613 1.0 O O25 1 0.219 0.531 0.638 1.0 O O26 1 0.226 0.023 0.862 1.0 O O27 1 0.998 0.249 0.520 1.0 O O28 1 0.999 0.752 0.467 1.0 O O29 1 0.787 0.982 0.140 1.0 O O30 1 0.778 0.467 0.360 1.0 O O31 1 0.733 0.037 0.387 1.0 O O32 1 0.726 0.523 0.612 1.0 O O33 1 0.502 0.741 0.271 1.0 O O34 1 0.498 0.256 0.221 1.0 O O35 1 0.263 0.986 0.115 1.0 O O36 1 0.211 0.519 0.147 1.0 O O37 1 0.221 0.032 0.364 1.0 O O38 1 0.001 0.249 0.027 1.0 O O39 1 0.728 0.516 0.115 1.0 [/CIF]

Li2Fe3SnO8

P1

triclinic

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, and corners with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(16), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(15), and one O(4) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(16), one O(2), one O(4), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, and an edgeedge with one Sn(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, and an edgeedge with one Sn(2)O6 octahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the second Sn site, Sn(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(2), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted corner-sharing OLiFe3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(5), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Sn(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Sn(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(4), one Fe(6), and one Sn(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Sn(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(6), and one Sn(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(5), one Fe(6), and one Sn(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(3), and one Sn(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(6), and one Sn(1) atom. In the fourteenth O site, O(14) is bonded to one Li(4), one Fe(3), one Fe(4), and one Sn(2) atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one O(15)LiFe2Sn tetrahedra and a cornercorner with one O(2)LiFe3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(4), one Fe(1), one Fe(5), and one Sn(1) atom to form distorted corner-sharing OLiFe2Sn tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(4), and one Sn(2) atom.

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(6) bond length is 1.99 Å. The Li(1)-O(7) bond length is 1.97 Å. The Li(1)-O(9) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, and corners with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(2)-O(10) bond length is 2.00 Å. The Li(2)-O(2) bond length is 2.24 Å. The Li(2)-O(5) bond length is 1.92 Å. The Li(2)-O(8) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(16), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. The Li(3)-O(11) bond length is 1.98 Å. The Li(3)-O(13) bond length is 1.99 Å. The Li(3)-O(16) bond length is 1.95 Å. The Li(3)-O(3) bond length is 2.17 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(15), and one O(4) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(5)O6 octahedra, a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(4)-O(12) bond length is 1.97 Å. The Li(4)-O(14) bond length is 1.96 Å. The Li(4)-O(15) bond length is 1.94 Å. The Li(4)-O(4) bond length is 2.24 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The Fe(1)-O(1) bond length is 1.97 Å. The Fe(1)-O(13) bond length is 2.02 Å. The Fe(1)-O(15) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(5) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(16), one O(2), one O(4), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. The Fe(2)-O(10) bond length is 1.96 Å. The Fe(2)-O(12) bond length is 1.93 Å. The Fe(2)-O(16) bond length is 1.94 Å. The Fe(2)-O(2) bond length is 1.93 Å. The Fe(2)-O(4) bond length is 1.89 Å. The Fe(2)-O(6) bond length is 1.95 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, and an edgeedge with one Sn(2)O6 octahedra. The Fe(3)-O(1) bond length is 1.97 Å. The Fe(3)-O(12) bond length is 2.04 Å. The Fe(3)-O(14) bond length is 2.01 Å. The Fe(3)-O(4) bond length is 2.03 Å. The Fe(3)-O(7) bond length is 1.98 Å. The Fe(3)-O(9) bond length is 1.99 Å. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. The Fe(4)-O(14) bond length is 1.98 Å. The Fe(4)-O(16) bond length is 1.99 Å. The Fe(4)-O(2) bond length is 2.02 Å. The Fe(4)-O(4) bond length is 2.00 Å. The Fe(4)-O(6) bond length is 2.00 Å. The Fe(4)-O(8) bond length is 1.99 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The Fe(5)-O(1) bond length is 2.01 Å. The Fe(5)-O(11) bond length is 2.11 Å. The Fe(5)-O(15) bond length is 2.02 Å. The Fe(5)-O(3) bond length is 2.10 Å. The Fe(5)-O(5) bond length is 2.03 Å. The Fe(5)-O(9) bond length is 2.03 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, an edgeedge with one Fe(5)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, and an edgeedge with one Sn(2)O6 octahedra. The Fe(6)-O(10) bond length is 1.97 Å. The Fe(6)-O(11) bond length is 1.92 Å. The Fe(6)-O(13) bond length is 1.94 Å. The Fe(6)-O(2) bond length is 1.98 Å. The Fe(6)-O(3) bond length is 1.90 Å. The Fe(6)-O(8) bond length is 1.97 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The Sn(1)-O(11) bond length is 2.11 Å. The Sn(1)-O(13) bond length is 2.11 Å. The Sn(1)-O(15) bond length is 2.07 Å. The Sn(1)-O(5) bond length is 2.08 Å. The Sn(1)-O(7) bond length is 2.08 Å. The Sn(1)-O(9) bond length is 2.08 Å. In the second Sn site, Sn(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The Sn(2)-O(10) bond length is 2.12 Å. The Sn(2)-O(12) bond length is 2.10 Å. The Sn(2)-O(14) bond length is 2.06 Å. The Sn(2)-O(16) bond length is 2.11 Å. The Sn(2)-O(6) bond length is 2.09 Å. The Sn(2)-O(8) bond length is 2.09 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(2), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted corner-sharing OLiFe3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(5), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Sn(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Sn(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(4), one Fe(6), and one Sn(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Sn(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(6), and one Sn(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(5), one Fe(6), and one Sn(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(3), and one Sn(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(6), and one Sn(1) atom. In the fourteenth O site, O(14) is bonded to one Li(4), one Fe(3), one Fe(4), and one Sn(2) atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one O(15)LiFe2Sn tetrahedra and a cornercorner with one O(2)LiFe3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(4), one Fe(1), one Fe(5), and one Sn(1) atom to form distorted corner-sharing OLiFe2Sn tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(4), and one Sn(2) atom.

[CIF] data_Li2Fe3SnO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.893 _cell_length_b 10.194 _cell_length_c 6.098 _cell_angle_alpha 106.525 _cell_angle_beta 60.784 _cell_angle_gamma 90.089 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Fe3SnO8 _chemical_formula_sum 'Li4 Fe6 Sn2 O16' _cell_volume 302.323 _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 0.314 0.562 0.372 1.0 Li Li1 1 0.817 0.057 0.357 1.0 Li Li2 1 0.183 0.942 0.633 1.0 Li Li3 1 0.684 0.441 0.643 1.0 Fe Fe4 1 0.249 0.750 0.000 1.0 Fe Fe5 1 0.249 0.250 0.999 1.0 Fe Fe6 1 0.004 0.501 0.003 1.0 Fe Fe7 1 0.752 0.250 0.999 1.0 Fe Fe8 1 0.753 0.745 0.999 1.0 Fe Fe9 1 0.496 0.999 0.998 1.0 Sn Sn10 1 0.750 0.748 0.499 1.0 Sn Sn11 1 0.250 0.252 0.501 1.0 O O12 1 0.112 0.628 0.792 1.0 O O13 1 0.589 0.134 0.802 1.0 O O14 1 0.390 0.878 0.203 1.0 O O15 1 0.912 0.360 0.199 1.0 O O16 1 0.889 0.858 0.230 1.0 O O17 1 0.385 0.355 0.219 1.0 O O18 1 0.120 0.628 0.228 1.0 O O19 1 0.614 0.125 0.218 1.0 O O20 1 0.654 0.623 0.232 1.0 O O21 1 0.158 0.129 0.218 1.0 O O22 1 0.834 0.882 0.777 1.0 O O23 1 0.351 0.366 0.776 1.0 O O24 1 0.382 0.876 0.777 1.0 O O25 1 0.885 0.372 0.778 1.0 O O26 1 0.609 0.643 0.771 1.0 O O27 1 0.117 0.144 0.778 1.0 [/CIF]

LiH2O5Br

C2/c

monoclinic

LiH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one H(2), and one Br(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one Br(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one O(5), and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one H(1) and one Br(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one H(1), and one O(3) atom. Br(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom.

LiH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 2.02 Å. Both Li(1)-O(2) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. Both Li(2)-O(3) bond lengths are 1.98 Å. Both Li(2)-O(5) bond lengths are 1.96 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) and one O(5) atom. The H(1)-O(4) bond length is 1.73 Å. The H(1)-O(5) bond length is 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one H(2), and one Br(1) atom. The O(1)-Br(1) bond length is 2.10 Å. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one Br(1) atom. The O(2)-Br(1) bond length is 1.66 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one O(5), and one Br(1) atom. The O(3)-O(5) bond length is 1.47 Å. The O(3)-Br(1) bond length is 2.26 Å. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one H(1) and one Br(1) atom. The O(4)-Br(1) bond length is 1.66 Å. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one H(1), and one O(3) atom. Br(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom.

[CIF] data_LiH2BrO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.812 _cell_length_b 9.812 _cell_length_c 10.912 _cell_angle_alpha 65.752 _cell_angle_beta 65.752 _cell_angle_gamma 36.232 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH2BrO5 _chemical_formula_sum 'Li4 H8 Br4 O20' _cell_volume 559.996 _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 0.500 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.246 0.754 0.750 1.0 Li Li3 1 0.754 0.246 0.250 1.0 H H4 1 0.556 0.634 0.287 1.0 H H5 1 0.366 0.444 0.213 1.0 H H6 1 0.444 0.366 0.713 1.0 H H7 1 0.634 0.556 0.787 1.0 H H8 1 0.072 0.341 0.557 1.0 H H9 1 0.659 0.928 0.943 1.0 H H10 1 0.928 0.659 0.443 1.0 H H11 1 0.341 0.072 0.057 1.0 Br Br12 1 0.856 0.840 0.709 1.0 Br Br13 1 0.160 0.144 0.791 1.0 Br Br14 1 0.144 0.160 0.291 1.0 Br Br15 1 0.840 0.856 0.209 1.0 O O16 1 0.717 0.807 0.909 1.0 O O17 1 0.193 0.283 0.591 1.0 O O18 1 0.283 0.193 0.091 1.0 O O19 1 0.807 0.717 0.409 1.0 O O20 1 0.708 0.908 0.613 1.0 O O21 1 0.092 0.292 0.887 1.0 O O22 1 0.292 0.092 0.387 1.0 O O23 1 0.908 0.708 0.113 1.0 O O24 1 0.202 0.694 0.626 1.0 O O25 1 0.306 0.798 0.874 1.0 O O26 1 0.798 0.306 0.374 1.0 O O27 1 0.694 0.202 0.126 1.0 O O28 1 0.733 0.089 0.716 1.0 O O29 1 0.911 0.267 0.784 1.0 O O30 1 0.267 0.911 0.284 1.0 O O31 1 0.089 0.733 0.216 1.0 O O32 1 0.482 0.705 0.752 1.0 O O33 1 0.295 0.518 0.748 1.0 O O34 1 0.518 0.295 0.248 1.0 O O35 1 0.705 0.482 0.252 1.0 [/CIF]

BaTbEuBiO6

P-1

triclinic

BaTbEuBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TbO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Tb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tb(1), one Eu(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Tb(2), two equivalent Eu(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Tb(1), two equivalent Eu(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tb(2), one Eu(1), and one Bi(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Tb(1), one Eu(1), and one Bi(2) atom to form distorted corner-sharing OBaTbEuBi tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Tb(2), one Eu(1), and one Bi(1) atom.

BaTbEuBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.99 Å. The Ba(1)-O(3) bond length is 2.96 Å. The Ba(1)-O(5) bond length is 2.71 Å. The Ba(1)-O(6) bond length is 2.90 Å. There is one shorter (2.68 Å) and one longer (3.13 Å) Ba(1)-O(1) bond length. There is one shorter (2.69 Å) and one longer (3.12 Å) Ba(1)-O(4) bond length. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TbO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. Both Tb(1)-O(1) bond lengths are 2.27 Å. Both Tb(1)-O(3) bond lengths are 2.33 Å. Both Tb(1)-O(5) bond lengths are 2.28 Å. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. Both Tb(2)-O(2) bond lengths are 2.31 Å. Both Tb(2)-O(4) bond lengths are 2.26 Å. Both Tb(2)-O(6) bond lengths are 2.33 Å. Eu(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Eu(1)-O(1) bond length is 2.86 Å. The Eu(1)-O(4) bond length is 2.85 Å. The Eu(1)-O(5) bond length is 2.56 Å. The Eu(1)-O(6) bond length is 2.48 Å. There is one shorter (2.56 Å) and one longer (3.05 Å) Eu(1)-O(2) bond length. There is one shorter (2.56 Å) and one longer (3.11 Å) Eu(1)-O(3) bond length. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. Both Bi(1)-O(1) bond lengths are 2.19 Å. Both Bi(1)-O(3) bond lengths are 2.22 Å. Both Bi(1)-O(6) bond lengths are 2.23 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Tb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. Both Bi(2)-O(2) bond lengths are 2.24 Å. Both Bi(2)-O(4) bond lengths are 2.20 Å. Both Bi(2)-O(5) bond lengths are 2.21 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tb(1), one Eu(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Tb(2), two equivalent Eu(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Tb(1), two equivalent Eu(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tb(2), one Eu(1), and one Bi(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Tb(1), one Eu(1), and one Bi(2) atom to form distorted corner-sharing OBaTbEuBi tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Tb(2), one Eu(1), and one Bi(1) atom.

[CIF] data_BaTbEuBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.100 _cell_length_b 6.219 _cell_length_c 8.708 _cell_angle_alpha 90.072 _cell_angle_beta 89.927 _cell_angle_gamma 89.807 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbEuBiO6 _chemical_formula_sum 'Ba2 Tb2 Eu2 Bi2 O12' _cell_volume 330.341 _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 0.991 0.036 0.250 1.0 Ba Ba1 1 0.009 0.964 0.750 1.0 Tb Tb2 1 0.500 0.000 0.000 1.0 Tb Tb3 1 0.000 0.500 0.500 1.0 Eu Eu4 1 0.511 0.547 0.251 1.0 Eu Eu5 1 0.489 0.453 0.749 1.0 Bi Bi6 1 0.000 0.500 0.000 1.0 Bi Bi7 1 0.500 0.000 0.500 1.0 O O8 1 0.209 0.221 0.953 1.0 O O9 1 0.309 0.702 0.553 1.0 O O10 1 0.791 0.779 0.047 1.0 O O11 1 0.691 0.298 0.447 1.0 O O12 1 0.295 0.694 0.945 1.0 O O13 1 0.219 0.213 0.545 1.0 O O14 1 0.705 0.306 0.055 1.0 O O15 1 0.781 0.787 0.455 1.0 O O16 1 0.426 0.951 0.254 1.0 O O17 1 0.110 0.488 0.244 1.0 O O18 1 0.574 0.049 0.746 1.0 O O19 1 0.890 0.512 0.756 1.0 [/CIF]

Sr2P7I

P2_13

cubic

Sr2P7I crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 13-coordinate geometry to six equivalent P(2), six equivalent P(3), and one I(1) atom. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one P(1), three equivalent P(2), and three equivalent I(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Sr(2) and three equivalent P(2) atoms to form PSrP3 tetrahedra that share corners with three equivalent P(2)Sr3P2 square pyramids and corners with three equivalent I(1)Sr4 trigonal pyramids. In the second P site, P(2) is bonded to one Sr(2), two equivalent Sr(1), one P(1), and one P(3) atom to form distorted PSr3P2 square pyramids that share corners with six equivalent P(2)Sr3P2 square pyramids, a cornercorner with one P(1)SrP3 tetrahedra, corners with three equivalent I(1)Sr4 trigonal pyramids, edges with four equivalent P(2)Sr3P2 square pyramids, and an edgeedge with one I(1)Sr4 trigonal pyramid. In the third P site, P(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one P(2), and two equivalent P(3) atoms. I(1) is bonded to one Sr(1) and three equivalent Sr(2) atoms to form ISr4 trigonal pyramids that share corners with nine equivalent P(2)Sr3P2 square pyramids, corners with three equivalent P(1)SrP3 tetrahedra, corners with six equivalent I(1)Sr4 trigonal pyramids, and edges with three equivalent P(2)Sr3P2 square pyramids.

Sr2P7I crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 13-coordinate geometry to six equivalent P(2), six equivalent P(3), and one I(1) atom. There are three shorter (3.19 Å) and three longer (3.23 Å) Sr(1)-P(2) bond lengths. There are three shorter (3.37 Å) and three longer (3.38 Å) Sr(1)-P(3) bond lengths. The Sr(1)-I(1) bond length is 3.37 Å. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one P(1), three equivalent P(2), and three equivalent I(1) atoms. The Sr(2)-P(1) bond length is 3.18 Å. All Sr(2)-P(2) bond lengths are 3.24 Å. All Sr(2)-I(1) bond lengths are 3.59 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Sr(2) and three equivalent P(2) atoms to form PSrP3 tetrahedra that share corners with three equivalent P(2)Sr3P2 square pyramids and corners with three equivalent I(1)Sr4 trigonal pyramids. All P(1)-P(2) bond lengths are 2.18 Å. In the second P site, P(2) is bonded to one Sr(2), two equivalent Sr(1), one P(1), and one P(3) atom to form distorted PSr3P2 square pyramids that share corners with six equivalent P(2)Sr3P2 square pyramids, a cornercorner with one P(1)SrP3 tetrahedra, corners with three equivalent I(1)Sr4 trigonal pyramids, edges with four equivalent P(2)Sr3P2 square pyramids, and an edgeedge with one I(1)Sr4 trigonal pyramid. The P(2)-P(3) bond length is 2.15 Å. In the third P site, P(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one P(2), and two equivalent P(3) atoms. Both P(3)-P(3) bond lengths are 2.27 Å. I(1) is bonded to one Sr(1) and three equivalent Sr(2) atoms to form ISr4 trigonal pyramids that share corners with nine equivalent P(2)Sr3P2 square pyramids, corners with three equivalent P(1)SrP3 tetrahedra, corners with six equivalent I(1)Sr4 trigonal pyramids, and edges with three equivalent P(2)Sr3P2 square pyramids.

[CIF] data_Sr2P7I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.037 _cell_length_b 10.037 _cell_length_c 10.037 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2P7I _chemical_formula_sum 'Sr8 P28 I4' _cell_volume 1010.993 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.154 0.654 0.846 1.0 Sr Sr1 1 0.654 0.846 0.154 1.0 Sr Sr2 1 0.846 0.154 0.654 1.0 Sr Sr3 1 0.346 0.346 0.346 1.0 Sr Sr4 1 0.902 0.402 0.098 1.0 Sr Sr5 1 0.402 0.098 0.902 1.0 Sr Sr6 1 0.098 0.902 0.402 1.0 Sr Sr7 1 0.598 0.598 0.598 1.0 P P8 1 0.719 0.219 0.281 1.0 P P9 1 0.219 0.281 0.719 1.0 P P10 1 0.281 0.719 0.219 1.0 P P11 1 0.781 0.781 0.781 1.0 P P12 1 0.308 0.463 0.643 1.0 P P13 1 0.357 0.808 0.037 1.0 P P14 1 0.963 0.857 0.692 1.0 P P15 1 0.808 0.037 0.357 1.0 P P16 1 0.857 0.692 0.963 1.0 P P17 1 0.463 0.643 0.308 1.0 P P18 1 0.692 0.963 0.857 1.0 P P19 1 0.643 0.308 0.463 1.0 P P20 1 0.037 0.357 0.808 1.0 P P21 1 0.192 0.537 0.143 1.0 P P22 1 0.143 0.192 0.537 1.0 P P23 1 0.537 0.143 0.192 1.0 P P24 1 0.358 0.459 0.030 1.0 P P25 1 0.970 0.858 0.041 1.0 P P26 1 0.959 0.470 0.642 1.0 P P27 1 0.858 0.041 0.970 1.0 P P28 1 0.470 0.642 0.959 1.0 P P29 1 0.459 0.030 0.358 1.0 P P30 1 0.642 0.959 0.470 1.0 P P31 1 0.030 0.358 0.459 1.0 P P32 1 0.041 0.970 0.858 1.0 P P33 1 0.142 0.541 0.530 1.0 P P34 1 0.530 0.142 0.541 1.0 P P35 1 0.541 0.530 0.142 1.0 I I36 1 0.348 0.848 0.652 1.0 I I37 1 0.848 0.652 0.348 1.0 I I38 1 0.652 0.348 0.848 1.0 I I39 1 0.152 0.152 0.152 1.0 [/CIF]

LiSr2UYbO6

R3m

trigonal

LiSr2UYbO6 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(2)O12 cuboctahedra, faces with four equivalent U(1)O6 octahedra, and faces with four equivalent Yb(1)O6 octahedra. U(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Sr(1), two equivalent Sr(2), one U(1), and one Yb(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Sr(2), one U(1), and one Yb(1) atom.

LiSr2UYbO6 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. All Li(1)-O(1) bond lengths are 1.98 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. All Sr(1)-O(1) bond lengths are 2.45 Å. In the second Sr site, Sr(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(2)O12 cuboctahedra, faces with four equivalent U(1)O6 octahedra, and faces with four equivalent Yb(1)O6 octahedra. All Sr(2)-O(1) bond lengths are 3.02 Å. There are three shorter (3.28 Å) and three longer (3.29 Å) Sr(2)-O(2) bond lengths. U(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. All U(1)-O(1) bond lengths are 2.25 Å. All U(1)-O(2) bond lengths are 2.07 Å. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. All Yb(1)-O(1) bond lengths are 2.40 Å. All Yb(1)-O(2) bond lengths are 2.22 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Sr(1), two equivalent Sr(2), one U(1), and one Yb(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Sr(2), one U(1), and one Yb(1) atom.

[CIF] data_Sr2LiYbUO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.030 _cell_length_b 6.030 _cell_length_c 6.577 _cell_angle_alpha 62.717 _cell_angle_beta 62.717 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiYbUO6 _chemical_formula_sum 'Sr2 Li1 Yb1 U1 O6' _cell_volume 175.728 _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 0.694 0.694 0.919 1.0 Sr Sr1 1 0.252 0.252 0.244 1.0 Li Li2 1 0.866 0.866 0.402 1.0 Yb Yb3 1 0.499 0.499 0.503 1.0 U U4 1 0.017 0.017 0.950 1.0 O O5 1 0.766 0.766 0.218 1.0 O O6 1 0.250 0.250 0.745 1.0 O O7 1 0.755 0.250 0.745 1.0 O O8 1 0.251 0.766 0.218 1.0 O O9 1 0.250 0.755 0.745 1.0 O O10 1 0.766 0.251 0.218 1.0 [/CIF]

Na3YCl6

P2_1/c

monoclinic

Na3YCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Y(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form YCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom.

Na3YCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. Both Na(1)-Cl(1) bond lengths are 2.85 Å. Both Na(1)-Cl(2) bond lengths are 2.75 Å. Both Na(1)-Cl(3) bond lengths are 2.71 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. There is one shorter (2.82 Å) and one longer (2.83 Å) Na(2)-Cl(1) bond length. There is one shorter (2.84 Å) and one longer (3.09 Å) Na(2)-Cl(2) bond length. There is one shorter (2.80 Å) and one longer (3.26 Å) Na(2)-Cl(3) bond length. Y(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form YCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. Both Y(1)-Cl(1) bond lengths are 2.65 Å. Both Y(1)-Cl(2) bond lengths are 2.64 Å. Both Y(1)-Cl(3) bond lengths are 2.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom.

[CIF] data_Na3YCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.257 _cell_length_b 6.780 _cell_length_c 12.062 _cell_angle_alpha 56.898 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3YCl6 _chemical_formula_sum 'Na6 Y2 Cl12' _cell_volume 497.108 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.500 0.500 1.0 Na Na1 1 0.000 0.500 0.000 1.0 Na Na2 1 0.920 0.289 0.740 1.0 Na Na3 1 0.420 0.711 0.760 1.0 Na Na4 1 0.080 0.711 0.260 1.0 Na Na5 1 0.580 0.289 0.240 1.0 Y Y6 1 0.000 0.000 0.500 1.0 Y Y7 1 0.500 0.000 0.000 1.0 Cl Cl8 1 0.934 0.097 0.259 1.0 Cl Cl9 1 0.306 0.251 0.419 1.0 Cl Cl10 1 0.806 0.749 0.081 1.0 Cl Cl11 1 0.694 0.749 0.581 1.0 Cl Cl12 1 0.320 0.616 0.066 1.0 Cl Cl13 1 0.820 0.384 0.434 1.0 Cl Cl14 1 0.680 0.384 0.934 1.0 Cl Cl15 1 0.180 0.616 0.566 1.0 Cl Cl16 1 0.066 0.903 0.741 1.0 Cl Cl17 1 0.566 0.097 0.759 1.0 Cl Cl18 1 0.194 0.251 0.919 1.0 Cl Cl19 1 0.434 0.903 0.241 1.0 [/CIF]

U3Te5(PbO4)8

P-1

triclinic

U3Te5(PbO4)8 crystallizes in the triclinic P-1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form UO6 octahedra that share a cornercorner with one Te(1)O6 octahedra, a cornercorner with one Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. In the second U site, U(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(6) atoms to form UO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(13), one O(14), and one O(7) atom. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(14), one O(2), and one O(8) atom. In the third Pb site, Pb(3) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(3), one O(5), one O(9), and two equivalent O(15) atoms. In the fourth Pb site, Pb(4) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), and two equivalent O(16) atoms. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(16), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent U(1)O6 octahedra and corners with two equivalent U(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. In the second Te site, Te(2) is bonded to two equivalent O(15), two equivalent O(3), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent U(1)O6 octahedra and corners with two equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the third Te site, Te(3) is bonded to one O(1), one O(13), one O(14), one O(2), one O(7), and one O(8) atom to form TeO6 octahedra that share a cornercorner with one U(2)O6 octahedra, a cornercorner with one Te(4)O6 octahedra, and corners with two equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. In the fourth Te site, Te(4) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one U(2), one Pb(1), and one Te(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Pb(2), one Te(3), and one Te(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one U(1), one Pb(3), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one U(1), one Pb(4), and one Te(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pb(3), one Te(2), and one Te(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one U(2), one Pb(4), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one U(1), one Pb(1), and one Te(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one U(1), one Pb(2), and one Te(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one U(1) and one Pb(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(1) and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one U(2) and one Pb(1) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Pb(2), one Pb(3), and one Te(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Pb(1), one Pb(2), and one Te(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), one Pb(3), and one Te(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb(3) and one Te(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb(4) and one Te(1) atom.

U3Te5(PbO4)8 crystallizes in the triclinic P-1 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form UO6 octahedra that share a cornercorner with one Te(1)O6 octahedra, a cornercorner with one Te(2)O6 octahedra, and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. The U(1)-O(10) bond length is 1.88 Å. The U(1)-O(3) bond length is 2.22 Å. The U(1)-O(4) bond length is 2.24 Å. The U(1)-O(7) bond length is 2.23 Å. The U(1)-O(8) bond length is 2.24 Å. The U(1)-O(9) bond length is 1.87 Å. In the second U site, U(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(6) atoms to form UO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. Both U(2)-O(1) bond lengths are 2.24 Å. Both U(2)-O(11) bond lengths are 1.89 Å. Both U(2)-O(6) bond lengths are 2.22 Å. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(13), one O(14), and one O(7) atom. The Pb(1)-O(1) bond length is 2.73 Å. The Pb(1)-O(11) bond length is 2.56 Å. The Pb(1)-O(13) bond length is 2.43 Å. The Pb(1)-O(14) bond length is 2.52 Å. The Pb(1)-O(7) bond length is 2.53 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(14), one O(2), and one O(8) atom. The Pb(2)-O(12) bond length is 2.46 Å. The Pb(2)-O(13) bond length is 2.55 Å. The Pb(2)-O(14) bond length is 2.41 Å. The Pb(2)-O(2) bond length is 2.78 Å. The Pb(2)-O(8) bond length is 2.51 Å. In the third Pb site, Pb(3) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(3), one O(5), one O(9), and two equivalent O(15) atoms. The Pb(3)-O(12) bond length is 2.79 Å. The Pb(3)-O(14) bond length is 2.86 Å. The Pb(3)-O(3) bond length is 2.81 Å. The Pb(3)-O(5) bond length is 2.53 Å. The Pb(3)-O(9) bond length is 2.64 Å. There is one shorter (2.46 Å) and one longer (2.58 Å) Pb(3)-O(15) bond length. In the fourth Pb site, Pb(4) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), and two equivalent O(16) atoms. The Pb(4)-O(10) bond length is 2.53 Å. The Pb(4)-O(4) bond length is 2.70 Å. The Pb(4)-O(6) bond length is 2.53 Å. There is one shorter (2.42 Å) and one longer (2.51 Å) Pb(4)-O(16) bond length. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(16), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent U(1)O6 octahedra and corners with two equivalent U(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. Both Te(1)-O(16) bond lengths are 1.94 Å. Both Te(1)-O(4) bond lengths are 1.97 Å. Both Te(1)-O(6) bond lengths are 1.98 Å. In the second Te site, Te(2) is bonded to two equivalent O(15), two equivalent O(3), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent U(1)O6 octahedra and corners with two equivalent Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. Both Te(2)-O(15) bond lengths are 1.92 Å. Both Te(2)-O(3) bond lengths are 1.96 Å. Both Te(2)-O(5) bond lengths are 2.08 Å. In the third Te site, Te(3) is bonded to one O(1), one O(13), one O(14), one O(2), one O(7), and one O(8) atom to form TeO6 octahedra that share a cornercorner with one U(2)O6 octahedra, a cornercorner with one Te(4)O6 octahedra, and corners with two equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. The Te(3)-O(1) bond length is 1.98 Å. The Te(3)-O(13) bond length is 1.92 Å. The Te(3)-O(14) bond length is 1.93 Å. The Te(3)-O(2) bond length is 2.04 Å. The Te(3)-O(7) bond length is 1.97 Å. The Te(3)-O(8) bond length is 1.97 Å. In the fourth Te site, Te(4) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. Both Te(4)-O(12) bond lengths are 1.88 Å. Both Te(4)-O(2) bond lengths are 2.06 Å. Both Te(4)-O(5) bond lengths are 2.10 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one U(2), one Pb(1), and one Te(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Pb(2), one Te(3), and one Te(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one U(1), one Pb(3), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one U(1), one Pb(4), and one Te(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pb(3), one Te(2), and one Te(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one U(2), one Pb(4), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one U(1), one Pb(1), and one Te(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one U(1), one Pb(2), and one Te(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one U(1) and one Pb(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(1) and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one U(2) and one Pb(1) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Pb(2), one Pb(3), and one Te(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Pb(1), one Pb(2), and one Te(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), one Pb(3), and one Te(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb(3) and one Te(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb(4) and one Te(1) atom.

[CIF] data_U3Te5(PbO4)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.876 _cell_length_b 15.596 _cell_length_c 7.938 _cell_angle_alpha 89.953 _cell_angle_beta 90.382 _cell_angle_gamma 89.622 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Te5(PbO4)8 _chemical_formula_sum 'U3 Te5 Pb8 O32' _cell_volume 727.427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.999 0.251 0.501 1.0 U U1 1 0.001 0.749 0.499 1.0 U U2 1 0.000 0.000 0.000 1.0 Te Te3 1 0.000 0.000 0.500 1.0 Te Te4 1 0.000 0.500 0.500 1.0 Te Te5 1 0.996 0.254 0.001 1.0 Te Te6 1 0.004 0.746 0.999 1.0 Te Te7 1 0.000 0.500 0.000 1.0 Pb Pb8 1 0.490 0.166 0.188 1.0 Pb Pb9 1 0.485 0.657 0.185 1.0 Pb Pb10 1 0.509 0.419 0.293 1.0 Pb Pb11 1 0.509 0.915 0.313 1.0 Pb Pb12 1 0.515 0.343 0.815 1.0 Pb Pb13 1 0.510 0.834 0.812 1.0 Pb Pb14 1 0.491 0.085 0.687 1.0 Pb Pb15 1 0.491 0.581 0.707 1.0 O O16 1 0.873 0.136 0.004 1.0 O O17 1 0.878 0.624 0.002 1.0 O O18 1 0.130 0.384 0.496 1.0 O O19 1 0.132 0.884 0.496 1.0 O O20 1 0.122 0.376 0.998 1.0 O O21 1 0.127 0.864 0.996 1.0 O O22 1 0.868 0.116 0.504 1.0 O O23 1 0.870 0.616 0.504 1.0 O O24 1 0.893 0.487 0.250 1.0 O O25 1 0.889 0.986 0.266 1.0 O O26 1 0.110 0.239 0.234 1.0 O O27 1 0.113 0.733 0.232 1.0 O O28 1 0.111 0.014 0.734 1.0 O O29 1 0.107 0.513 0.750 1.0 O O30 1 0.887 0.267 0.768 1.0 O O31 1 0.890 0.761 0.766 1.0 O O32 1 0.705 0.283 0.433 1.0 O O33 1 0.705 0.784 0.434 1.0 O O34 1 0.295 0.034 0.065 1.0 O O35 1 0.297 0.530 0.064 1.0 O O36 1 0.295 0.216 0.566 1.0 O O37 1 0.295 0.717 0.567 1.0 O O38 1 0.703 0.470 0.936 1.0 O O39 1 0.705 0.966 0.935 1.0 O O40 1 0.295 0.217 0.935 1.0 O O41 1 0.301 0.707 0.930 1.0 O O42 1 0.704 0.459 0.556 1.0 O O43 1 0.704 0.959 0.568 1.0 O O44 1 0.699 0.293 0.070 1.0 O O45 1 0.705 0.783 0.065 1.0 O O46 1 0.296 0.041 0.432 1.0 O O47 1 0.296 0.541 0.444 1.0 [/CIF]

FeCoZr

Imma

orthorhombic

FeCoZr is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. Zr(1) is bonded in a 12-coordinate geometry to six equivalent Fe(1) and six equivalent Co(1) atoms. Fe(1) is bonded to six equivalent Zr(1), two equivalent Fe(1), and four equivalent Co(1) atoms to form FeZr6Fe2Co4 cuboctahedra that share corners with eight equivalent Co(1)Zr6Fe4Co2 cuboctahedra, corners with ten equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, edges with six equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, and faces with twelve equivalent Co(1)Zr6Fe4Co2 cuboctahedra. Co(1) is bonded to six equivalent Zr(1), four equivalent Fe(1), and two equivalent Co(1) atoms to form CoZr6Fe4Co2 cuboctahedra that share corners with eight equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, corners with ten equivalent Co(1)Zr6Fe4Co2 cuboctahedra, edges with six equivalent Co(1)Zr6Fe4Co2 cuboctahedra, faces with six equivalent Co(1)Zr6Fe4Co2 cuboctahedra, and faces with twelve equivalent Fe(1)Zr6Fe2Co4 cuboctahedra.

FeCoZr is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. Zr(1) is bonded in a 12-coordinate geometry to six equivalent Fe(1) and six equivalent Co(1) atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Zr(1)-Fe(1) bond lengths. There are four shorter (2.87 Å) and two longer (2.92 Å) Zr(1)-Co(1) bond lengths. Fe(1) is bonded to six equivalent Zr(1), two equivalent Fe(1), and four equivalent Co(1) atoms to form FeZr6Fe2Co4 cuboctahedra that share corners with eight equivalent Co(1)Zr6Fe4Co2 cuboctahedra, corners with ten equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, edges with six equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, and faces with twelve equivalent Co(1)Zr6Fe4Co2 cuboctahedra. Both Fe(1)-Fe(1) bond lengths are 2.43 Å. All Fe(1)-Co(1) bond lengths are 2.47 Å. Co(1) is bonded to six equivalent Zr(1), four equivalent Fe(1), and two equivalent Co(1) atoms to form CoZr6Fe4Co2 cuboctahedra that share corners with eight equivalent Fe(1)Zr6Fe2Co4 cuboctahedra, corners with ten equivalent Co(1)Zr6Fe4Co2 cuboctahedra, edges with six equivalent Co(1)Zr6Fe4Co2 cuboctahedra, faces with six equivalent Co(1)Zr6Fe4Co2 cuboctahedra, and faces with twelve equivalent Fe(1)Zr6Fe2Co4 cuboctahedra. Both Co(1)-Co(1) bond lengths are 2.52 Å.

[CIF] data_ZrFeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.938 _cell_length_b 4.938 _cell_length_c 4.938 _cell_angle_alpha 120.996 _cell_angle_beta 118.588 _cell_angle_gamma 90.373 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFeCo _chemical_formula_sum 'Zr2 Fe2 Co2' _cell_volume 85.357 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.129 0.879 0.250 1.0 Zr Zr1 1 0.871 0.121 0.750 1.0 Fe Fe2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.500 0.000 0.000 1.0 Co Co4 1 0.500 0.500 0.000 1.0 Co Co5 1 0.000 0.500 0.500 1.0 [/CIF]

Rh3Sn2S2

R-3m

trigonal

Rh3Sn2S2 crystallizes in the trigonal R-3m space group. Rh(1) is bonded to two equivalent Sn(1), two equivalent Sn(2), and two equivalent S(1) atoms to form distorted RhSn4S2 octahedra that share corners with two equivalent Sn(2)Rh6S2 hexagonal bipyramids, corners with twelve equivalent Rh(1)Sn4S2 octahedra, and faces with four equivalent Rh(1)Sn4S2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted hexagonal planar geometry to six equivalent Rh(1) atoms. In the second Sn site, Sn(2) is bonded to six equivalent Rh(1) and two equivalent S(1) atoms to form SnRh6S2 hexagonal bipyramids that share corners with six equivalent Sn(2)Rh6S2 hexagonal bipyramids and corners with six equivalent Rh(1)Sn4S2 octahedra. The corner-sharing octahedral tilt angles are 46°. S(1) is bonded in a 4-coordinate geometry to three equivalent Rh(1) and one Sn(2) atom.

Rh3Sn2S2 crystallizes in the trigonal R-3m space group. Rh(1) is bonded to two equivalent Sn(1), two equivalent Sn(2), and two equivalent S(1) atoms to form distorted RhSn4S2 octahedra that share corners with two equivalent Sn(2)Rh6S2 hexagonal bipyramids, corners with twelve equivalent Rh(1)Sn4S2 octahedra, and faces with four equivalent Rh(1)Sn4S2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. Both Rh(1)-Sn(1) bond lengths are 2.76 Å. Both Rh(1)-Sn(2) bond lengths are 2.85 Å. Both Rh(1)-S(1) bond lengths are 2.30 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted hexagonal planar geometry to six equivalent Rh(1) atoms. In the second Sn site, Sn(2) is bonded to six equivalent Rh(1) and two equivalent S(1) atoms to form SnRh6S2 hexagonal bipyramids that share corners with six equivalent Sn(2)Rh6S2 hexagonal bipyramids and corners with six equivalent Rh(1)Sn4S2 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Sn(2)-S(1) bond lengths are 2.83 Å. S(1) is bonded in a 4-coordinate geometry to three equivalent Rh(1) and one Sn(2) atom.

[CIF] data_Sn2Rh3S2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.524 _cell_length_b 5.524 _cell_length_c 5.524 _cell_angle_alpha 62.049 _cell_angle_beta 62.050 _cell_angle_gamma 62.049 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2Rh3S2 _chemical_formula_sum 'Sn2 Rh3 S2' _cell_volume 124.681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.000 0.000 0.000 1.0 Sn Sn1 1 0.500 0.500 0.500 1.0 Rh Rh2 1 0.000 0.000 0.500 1.0 Rh Rh3 1 0.500 0.000 0.000 1.0 Rh Rh4 1 0.000 0.500 0.000 1.0 S S5 1 0.712 0.712 0.712 1.0 S S6 1 0.288 0.288 0.288 1.0 [/CIF]

Li3CrCo3O8

P-1

triclinic

Li3CrCo3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(5)O6 octahedra, corners with three equivalent Co(6)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Li site, Li(3) 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 LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share 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 Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CrO6 octahedra that share 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 Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six 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 Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six 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 Cr(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)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 8-11°. In the sixth Co site, Co(6) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(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 2-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(3), and one Co(5) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li2CrCo2 square pyramid, an edgeedge with one O(6)Li2CrCo2 square pyramid, an edgeedge with one O(8)Li2CrCo2 square pyramid, edges with three equivalent O(3)Li2CrCo2 square pyramids, edges with three equivalent O(5)Li2CrCo2 square pyramids, and edges with three equivalent O(7)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Co(4), and one Co(6) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li2CrCo2 square pyramid, an edgeedge with one O(5)Li2CrCo2 square pyramid, an edgeedge with one O(7)Li2CrCo2 square pyramid, edges with three equivalent O(4)Li2CrCo2 square pyramids, edges with three equivalent O(6)Li2CrCo2 square pyramids, and edges with three equivalent O(8)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Cr(2), one Co(1), and one Co(3) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(4)Li2CrCo2 square pyramids, corners with three equivalent O(3)Li2CrCo2 square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(5)Li2CrCo2 square pyramids, and edges with two equivalent O(7)Li2CrCo2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Cr(1), one Co(2), and one Co(4) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(3)Li2CrCo2 square pyramids, corners with three equivalent O(4)Li2CrCo2 square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li2CrCo2 square pyramids, and edges with two equivalent O(8)Li2CrCo2 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Cr(2), one Co(1), and one Co(5) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(6)Li2CrCo2 square pyramids, corners with three equivalent O(5)Li2CrCo2 square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2CrCo2 square pyramids, and edges with two equivalent O(7)Li2CrCo2 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Cr(1), one Co(2), and one Co(6) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(5)Li2CrCo2 square pyramids, corners with three equivalent O(6)Li2CrCo2 square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2CrCo2 square pyramids, and edges with two equivalent O(8)Li2CrCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Cr(2), one Co(3), and one Co(5) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with two equivalent O(8)Li2CrCo2 square pyramids, corners with three equivalent O(7)Li2CrCo2 square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2CrCo2 square pyramids, and edges with two equivalent O(5)Li2CrCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Cr(1), one Co(4), and one Co(6) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with two equivalent O(7)Li2CrCo2 square pyramids, corners with three equivalent O(8)Li2CrCo2 square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2CrCo2 square pyramids, and edges with two equivalent O(6)Li2CrCo2 square pyramids.

Li3CrCo3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(2) bond length is 2.10 Å. The Li(1)-O(3) bond length is 2.16 Å. The Li(1)-O(4) bond length is 2.19 Å. The Li(1)-O(7) bond length is 2.22 Å. The Li(1)-O(8) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(5)O6 octahedra, corners with three equivalent Co(6)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(5) bond length is 2.15 Å. The Li(2)-O(6) bond length is 2.17 Å. The Li(2)-O(7) bond length is 2.23 Å. The Li(2)-O(8) bond length is 2.17 Å. In the third Li site, Li(3) 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 LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. The Li(3)-O(1) bond length is 2.30 Å. The Li(3)-O(2) bond length is 2.08 Å. The Li(3)-O(3) bond length is 2.27 Å. The Li(3)-O(4) bond length is 2.21 Å. The Li(3)-O(5) bond length is 2.28 Å. The Li(3)-O(6) bond length is 2.21 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share 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 Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. Both Cr(1)-O(4) bond lengths are 2.00 Å. Both Cr(1)-O(6) bond lengths are 1.99 Å. Both Cr(1)-O(8) bond lengths are 2.00 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CrO6 octahedra that share 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 Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. Both Cr(2)-O(3) bond lengths are 1.99 Å. Both Cr(2)-O(5) bond lengths are 1.99 Å. Both Cr(2)-O(7) bond lengths are 2.00 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Co(1)-O(1) bond lengths are 1.96 Å. Both Co(1)-O(3) bond lengths are 1.90 Å. Both Co(1)-O(5) bond lengths are 1.90 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both Co(2)-O(2) bond lengths are 2.10 Å. Both Co(2)-O(4) bond lengths are 1.94 Å. Both Co(2)-O(6) bond lengths are 1.93 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six 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 Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Both Co(3)-O(1) bond lengths are 2.04 Å. Both Co(3)-O(3) bond lengths are 2.06 Å. Both Co(3)-O(7) bond lengths are 1.96 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six 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 Cr(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Both Co(4)-O(2) bond lengths are 2.04 Å. Both Co(4)-O(4) bond lengths are 2.05 Å. Both Co(4)-O(8) bond lengths are 1.99 Å. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)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 8-11°. Both Co(5)-O(1) bond lengths are 2.04 Å. Both Co(5)-O(5) bond lengths are 2.06 Å. Both Co(5)-O(7) bond lengths are 1.97 Å. In the sixth Co site, Co(6) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(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 2-9°. Both Co(6)-O(2) bond lengths are 2.04 Å. Both Co(6)-O(6) bond lengths are 2.09 Å. Both Co(6)-O(8) bond lengths are 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(3), and one Co(5) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(4)Li2CrCo2 square pyramid, an edgeedge with one O(6)Li2CrCo2 square pyramid, an edgeedge with one O(8)Li2CrCo2 square pyramid, edges with three equivalent O(3)Li2CrCo2 square pyramids, edges with three equivalent O(5)Li2CrCo2 square pyramids, and edges with three equivalent O(7)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Co(2), one Co(4), and one Co(6) atom to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li2CrCo2 square pyramid, an edgeedge with one O(5)Li2CrCo2 square pyramid, an edgeedge with one O(7)Li2CrCo2 square pyramid, edges with three equivalent O(4)Li2CrCo2 square pyramids, edges with three equivalent O(6)Li2CrCo2 square pyramids, and edges with three equivalent O(8)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Cr(2), one Co(1), and one Co(3) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(4)Li2CrCo2 square pyramids, corners with three equivalent O(3)Li2CrCo2 square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(5)Li2CrCo2 square pyramids, and edges with two equivalent O(7)Li2CrCo2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Cr(1), one Co(2), and one Co(4) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(3)Li2CrCo2 square pyramids, corners with three equivalent O(4)Li2CrCo2 square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li2CrCo2 square pyramids, and edges with two equivalent O(8)Li2CrCo2 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Cr(2), one Co(1), and one Co(5) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(6)Li2CrCo2 square pyramids, corners with three equivalent O(5)Li2CrCo2 square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2CrCo2 square pyramids, and edges with two equivalent O(7)Li2CrCo2 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Cr(1), one Co(2), and one Co(6) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(7)Li2CrCo2 square pyramid, a cornercorner with one O(8)Li2CrCo2 square pyramid, corners with two equivalent O(5)Li2CrCo2 square pyramids, corners with three equivalent O(6)Li2CrCo2 square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2CrCo2 square pyramids, and edges with two equivalent O(8)Li2CrCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Cr(2), one Co(3), and one Co(5) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with two equivalent O(8)Li2CrCo2 square pyramids, corners with three equivalent O(7)Li2CrCo2 square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2CrCo2 square pyramids, and edges with two equivalent O(5)Li2CrCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Cr(1), one Co(4), and one Co(6) atom to form OLi2CrCo2 square pyramids that share a cornercorner with one O(3)Li2CrCo2 square pyramid, a cornercorner with one O(4)Li2CrCo2 square pyramid, a cornercorner with one O(5)Li2CrCo2 square pyramid, a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with two equivalent O(7)Li2CrCo2 square pyramids, corners with three equivalent O(8)Li2CrCo2 square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2CrCo2 square pyramids, and edges with two equivalent O(6)Li2CrCo2 square pyramids.

[CIF] data_Li3CrCo3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.771 _cell_length_b 5.881 _cell_length_c 5.945 _cell_angle_alpha 60.668 _cell_angle_beta 61.005 _cell_angle_gamma 60.720 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CrCo3O8 _chemical_formula_sum 'Li3 Cr1 Co3 O8' _cell_volume 145.262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.500 0.000 0.000 1.0 Co Co1 1 1.000 0.500 0.000 1.0 Co Co2 1 0.500 0.500 0.000 1.0 Cr Cr3 1 1.000 0.000 1.000 1.0 Li Li4 1 0.500 1.000 0.500 1.0 Li Li5 1 1.000 1.000 0.500 1.0 Li Li6 1 1.000 0.500 0.500 1.0 O O7 1 0.741 0.751 0.768 1.0 O O8 1 0.259 0.249 0.232 1.0 O O9 1 0.252 0.228 0.786 1.0 O O10 1 0.737 0.224 0.785 1.0 O O11 1 0.238 0.738 0.789 1.0 O O12 1 0.762 0.262 0.211 1.0 O O13 1 0.263 0.775 0.215 1.0 O O14 1 0.748 0.773 0.214 1.0 [/CIF]

RbOsO3

Pm-3m

cubic

RbOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to twelve equivalent O(1) atoms to form RbO12 cuboctahedra that share corners with twelve equivalent Rb(1)O12 cuboctahedra, faces with six equivalent Rb(1)O12 cuboctahedra, and faces with eight equivalent Os(1)O6 octahedra. Os(1) is bonded to six equivalent O(1) atoms to form OsO6 octahedra that share corners with six equivalent Os(1)O6 octahedra and faces with eight equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Rb(1) and two equivalent Os(1) atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Os2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

RbOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to twelve equivalent O(1) atoms to form RbO12 cuboctahedra that share corners with twelve equivalent Rb(1)O12 cuboctahedra, faces with six equivalent Rb(1)O12 cuboctahedra, and faces with eight equivalent Os(1)O6 octahedra. All Rb(1)-O(1) bond lengths are 2.81 Å. Os(1) is bonded to six equivalent O(1) atoms to form OsO6 octahedra that share corners with six equivalent Os(1)O6 octahedra and faces with eight equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Os(1)-O(1) bond lengths are 1.99 Å. O(1) is bonded to four equivalent Rb(1) and two equivalent Os(1) atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Os2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_RbOsO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.974 _cell_length_b 3.974 _cell_length_c 3.974 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbOsO3 _chemical_formula_sum 'Rb1 Os1 O3' _cell_volume 62.765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.000 0.000 1.0 Os Os1 1 0.500 0.500 0.500 1.0 O O2 1 0.000 0.500 0.500 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.500 0.500 0.000 1.0 [/CIF]

TaO2

P4_2/mnm

tetragonal

TaO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. Ta(1) is bonded to six equivalent O(1) atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. O(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) atoms.

TaO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. Ta(1) is bonded to six equivalent O(1) atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.02 Å) and four longer (2.09 Å) Ta(1)-O(1) bond lengths. O(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) atoms.

[CIF] data_TaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.007 _cell_length_b 5.007 _cell_length_c 2.876 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaO2 _chemical_formula_sum 'Ta2 O4' _cell_volume 72.108 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.000 0.000 0.500 1.0 Ta Ta1 1 0.500 0.500 0.000 1.0 O O2 1 0.715 0.285 0.500 1.0 O O3 1 0.285 0.715 0.500 1.0 O O4 1 0.215 0.215 0.000 1.0 O O5 1 0.785 0.785 0.000 1.0 [/CIF]

MgPd3

R-3m

trigonal

MgPd3 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 6-coordinate geometry to six equivalent Pd(1) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) and three equivalent Pd(2) atoms. In the second Pd site, Pd(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra.

MgPd3 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 6-coordinate geometry to six equivalent Pd(1) atoms. All Mg(1)-Pd(1) bond lengths are 2.68 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) and three equivalent Pd(2) atoms. All Pd(1)-Pd(2) bond lengths are 2.83 Å. In the second Pd site, Pd(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. All Pd(2)-Pd(2) bond lengths are 2.87 Å.

[CIF] data_MgPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.953 _cell_length_b 8.953 _cell_length_c 8.953 _cell_angle_alpha 18.463 _cell_angle_beta 18.463 _cell_angle_gamma 18.463 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd3 _chemical_formula_sum 'Mg1 Pd3' _cell_volume 62.865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 Pd Pd1 1 0.253 0.253 0.253 1.0 Pd Pd2 1 0.500 0.500 0.500 1.0 Pd Pd3 1 0.747 0.747 0.747 1.0 [/CIF]

RbKMg6O7

P4mm

tetragonal

RbKMg6O7 crystallizes in the tetragonal P4mm space group. Rb(1) is bonded to one O(1) and four equivalent O(5) atoms to form distorted RbO5 square pyramids that share a cornercorner with one K(1)O5 square pyramid, corners with four equivalent Rb(1)O5 square pyramids, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. K(1) is bonded to one O(1) and four equivalent O(4) atoms to form KO5 square pyramids that share a cornercorner with one Rb(1)O5 square pyramid, corners with four equivalent K(1)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent K(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Rb(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(2) atoms. In the fourth Mg site, Mg(4) 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 four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Rb(1)O5 square pyramids, and edges with two equivalent K(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-4°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one K(1), and four equivalent Mg(4) atoms to form OKRbMg4 octahedra that share corners with four equivalent O(1)KRbMg4 octahedra, edges with four equivalent O(4)K2Mg4 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)K2Mg4 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(4)K2Mg4 octahedra, edges with four equivalent O(1)KRbMg4 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to two equivalent K(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OK2Mg4 octahedra that share corners with two equivalent O(5)Rb2Mg4 octahedra, corners with four equivalent O(4)K2Mg4 octahedra, edges with two equivalent O(1)KRbMg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)K2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to two equivalent Rb(1), one Mg(3), one Mg(4), and two equivalent Mg(2) atoms to form ORb2Mg4 octahedra that share corners with two equivalent O(4)K2Mg4 octahedra, corners with four equivalent O(5)Rb2Mg4 octahedra, edges with two equivalent O(1)KRbMg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-20°.

RbKMg6O7 crystallizes in the tetragonal P4mm space group. Rb(1) is bonded to one O(1) and four equivalent O(5) atoms to form distorted RbO5 square pyramids that share a cornercorner with one K(1)O5 square pyramid, corners with four equivalent Rb(1)O5 square pyramids, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The Rb(1)-O(1) bond length is 2.37 Å. All Rb(1)-O(5) bond lengths are 2.50 Å. K(1) is bonded to one O(1) and four equivalent O(4) atoms to form KO5 square pyramids that share a cornercorner with one Rb(1)O5 square pyramid, corners with four equivalent K(1)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The K(1)-O(1) bond length is 2.27 Å. All K(1)-O(4) bond lengths are 2.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent K(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. The Mg(1)-O(2) bond length is 2.03 Å. The Mg(1)-O(3) bond length is 1.98 Å. All Mg(1)-O(4) bond lengths are 2.47 Å. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Rb(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. The Mg(2)-O(2) bond length is 2.03 Å. The Mg(2)-O(3) bond length is 1.98 Å. All Mg(2)-O(5) bond lengths are 2.47 Å. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(2) atoms. The Mg(3)-O(4) bond length is 1.92 Å. The Mg(3)-O(5) bond length is 1.94 Å. Both Mg(3)-O(2) bond lengths are 2.46 Å. In the fourth Mg site, Mg(4) 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 four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Rb(1)O5 square pyramids, and edges with two equivalent K(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-4°. The Mg(4)-O(4) bond length is 2.12 Å. The Mg(4)-O(5) bond length is 2.05 Å. Both Mg(4)-O(1) bond lengths are 2.47 Å. Both Mg(4)-O(3) bond lengths are 2.46 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one K(1), and four equivalent Mg(4) atoms to form OKRbMg4 octahedra that share corners with four equivalent O(1)KRbMg4 octahedra, edges with four equivalent O(4)K2Mg4 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)K2Mg4 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(4)K2Mg4 octahedra, edges with four equivalent O(1)KRbMg4 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to two equivalent K(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OK2Mg4 octahedra that share corners with two equivalent O(5)Rb2Mg4 octahedra, corners with four equivalent O(4)K2Mg4 octahedra, edges with two equivalent O(1)KRbMg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)K2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to two equivalent Rb(1), one Mg(3), one Mg(4), and two equivalent Mg(2) atoms to form ORb2Mg4 octahedra that share corners with two equivalent O(4)K2Mg4 octahedra, corners with four equivalent O(5)Rb2Mg4 octahedra, edges with two equivalent O(1)KRbMg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Rb2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-20°.

[CIF] data_KRbMg6O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.022 _cell_length_b 4.929 _cell_length_c 4.929 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRbMg6O7 _chemical_formula_sum 'K1 Rb1 Mg6 O7' _cell_volume 194.903 _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 0.022 0.000 0.000 1.0 Rb Rb1 1 0.442 0.000 0.000 1.0 Mg Mg2 1 0.002 0.500 0.500 1.0 Mg Mg3 1 0.508 0.500 0.500 1.0 Mg Mg4 1 0.254 0.000 0.500 1.0 Mg Mg5 1 0.750 0.000 0.500 1.0 Mg Mg6 1 0.254 0.500 0.000 1.0 Mg Mg7 1 0.750 0.500 0.000 1.0 O O8 1 0.738 0.000 0.000 1.0 O O9 1 0.255 0.500 0.500 1.0 O O10 1 0.755 0.500 0.500 1.0 O O11 1 0.015 0.000 0.500 1.0 O O12 1 0.495 0.000 0.500 1.0 O O13 1 0.015 0.500 0.000 1.0 O O14 1 0.495 0.500 0.000 1.0 [/CIF]

Co3O5F

P2/m

monoclinic

Co3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with eight equivalent Co(3)O5F octahedra and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(3)O5F octahedra, corners with four equivalent Co(4)O6 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(2)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fourth Co site, Co(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with eight equivalent Co(2)O4F2 octahedra and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(2) atoms.

Co3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with eight equivalent Co(3)O5F octahedra and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Co(1)-O(4) bond lengths are 1.90 Å. All Co(1)-O(1) bond lengths are 1.89 Å. In the second Co site, Co(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(3)O5F octahedra, corners with four equivalent Co(4)O6 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. The Co(2)-O(3) bond length is 1.95 Å. The Co(2)-O(5) bond length is 1.89 Å. Both Co(2)-O(2) bond lengths are 1.91 Å. Both Co(2)-F(1) bond lengths are 2.03 Å. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(2)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. The Co(3)-O(1) bond length is 1.91 Å. Both Co(3)-O(3) bond lengths are 1.89 Å. Both Co(3)-O(4) bond lengths are 1.89 Å. The Co(3)-F(1) bond length is 2.20 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with eight equivalent Co(2)O4F2 octahedra and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Co(4)-O(2) bond lengths are 1.86 Å. All Co(4)-O(5) bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(2) atoms.

[CIF] data_Co3O5F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.911 _cell_length_b 4.514 _cell_length_c 13.539 _cell_angle_alpha 86.991 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3O5F _chemical_formula_sum 'Co6 O10 F2' _cell_volume 177.676 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.000 0.000 0.000 1.0 Co Co1 1 0.000 0.023 0.343 1.0 Co Co2 1 0.000 0.977 0.657 1.0 Co Co3 1 0.500 0.476 0.158 1.0 Co Co4 1 0.500 0.500 0.500 1.0 Co Co5 1 0.500 0.524 0.842 1.0 O O6 1 0.500 0.820 0.938 1.0 O O7 1 0.500 0.783 0.595 1.0 O O8 1 0.000 0.692 0.770 1.0 O O9 1 0.000 0.687 0.099 1.0 O O10 1 0.000 0.697 0.437 1.0 O O11 1 0.000 0.303 0.563 1.0 O O12 1 0.000 0.308 0.230 1.0 O O13 1 0.000 0.313 0.901 1.0 O O14 1 0.500 0.180 0.062 1.0 O O15 1 0.500 0.217 0.405 1.0 F F16 1 0.500 0.812 0.270 1.0 F F17 1 0.500 0.188 0.730 1.0 [/CIF]

TbPt2In

P6_3/mmc

hexagonal

TbPt2In crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded in a 6-coordinate geometry to six equivalent Pt(1) and six equivalent In(1) atoms. Pt(1) is bonded in a 8-coordinate geometry to three equivalent Tb(1), one Pt(1), and four equivalent In(1) atoms. In(1) is bonded in a 14-coordinate geometry to six equivalent Tb(1) and eight equivalent Pt(1) atoms.

TbPt2In crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded in a 6-coordinate geometry to six equivalent Pt(1) and six equivalent In(1) atoms. All Tb(1)-Pt(1) bond lengths are 2.87 Å. All Tb(1)-In(1) bond lengths are 3.47 Å. Pt(1) is bonded in a 8-coordinate geometry to three equivalent Tb(1), one Pt(1), and four equivalent In(1) atoms. The Pt(1)-Pt(1) bond length is 2.67 Å. There is one shorter (2.86 Å) and three longer (3.07 Å) Pt(1)-In(1) bond lengths. In(1) is bonded in a 14-coordinate geometry to six equivalent Tb(1) and eight equivalent Pt(1) atoms.

[CIF] data_TbInPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.795 _cell_length_b 4.795 _cell_length_c 8.400 _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 167.271 _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 0.000 0.000 0.000 1.0 Tb Tb1 1 0.000 0.000 0.500 1.0 In In2 1 0.333 0.667 0.250 1.0 In In3 1 0.667 0.333 0.750 1.0 Pt Pt4 1 0.333 0.667 0.591 1.0 Pt Pt5 1 0.667 0.333 0.409 1.0 Pt Pt6 1 0.667 0.333 0.091 1.0 Pt Pt7 1 0.333 0.667 0.909 1.0 [/CIF]

Rb2BaCl4

I-42d

tetragonal

Rb2BaCl4 crystallizes in the tetragonal I-42d space group. Rb(1) is bonded in a 8-coordinate geometry to eight equivalent Cl(1) atoms. Ba(1) is bonded to eight equivalent Cl(1) atoms to form distorted edge-sharing BaCl8 hexagonal bipyramids. Cl(1) is bonded to four equivalent Rb(1) and two equivalent Ba(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Ba2 octahedra. The corner-sharing octahedral tilt angles range from 14-53°.

Rb2BaCl4 crystallizes in the tetragonal I-42d space group. Rb(1) is bonded in a 8-coordinate geometry to eight equivalent Cl(1) atoms. There are a spread of Rb(1)-Cl(1) bond distances ranging from 3.24-3.53 Å. Ba(1) is bonded to eight equivalent Cl(1) atoms to form distorted edge-sharing BaCl8 hexagonal bipyramids. There are four shorter (3.16 Å) and four longer (3.41 Å) Ba(1)-Cl(1) bond lengths. Cl(1) is bonded to four equivalent Rb(1) and two equivalent Ba(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Ba2 octahedra. The corner-sharing octahedral tilt angles range from 14-53°.

[CIF] data_Rb2BaCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.392 _cell_length_b 8.392 _cell_length_c 8.392 _cell_angle_alpha 109.871 _cell_angle_beta 109.871 _cell_angle_gamma 108.674 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2BaCl4 _chemical_formula_sum 'Rb4 Ba2 Cl8' _cell_volume 454.968 _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 0.375 0.511 0.636 1.0 Rb Rb1 1 0.875 0.739 0.364 1.0 Rb Rb2 1 0.489 0.125 0.864 1.0 Rb Rb3 1 0.261 0.625 0.136 1.0 Ba Ba4 1 0.750 0.250 0.500 1.0 Ba Ba5 1 0.000 0.000 0.000 1.0 Cl Cl6 1 0.973 0.359 0.251 1.0 Cl Cl7 1 0.108 0.723 0.749 1.0 Cl Cl8 1 0.642 0.891 0.115 1.0 Cl Cl9 1 0.777 0.527 0.885 1.0 Cl Cl10 1 0.109 0.223 0.751 1.0 Cl Cl11 1 0.473 0.358 0.249 1.0 Cl Cl12 1 0.641 0.892 0.615 1.0 Cl Cl13 1 0.277 0.027 0.385 1.0 [/CIF]

Re3Sn

P6_3/mmc

hexagonal

Re3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Re(1) is bonded to eight equivalent Re(1) and four equivalent Sn(1) atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Re12 cuboctahedra, corners with fourteen equivalent Re(1)Re8Sn4 cuboctahedra, edges with six equivalent Sn(1)Re12 cuboctahedra, edges with twelve equivalent Re(1)Re8Sn4 cuboctahedra, faces with four equivalent Sn(1)Re12 cuboctahedra, and faces with sixteen equivalent Re(1)Re8Sn4 cuboctahedra. Sn(1) is bonded to twelve equivalent Re(1) atoms to form SnRe12 cuboctahedra that share corners with six equivalent Sn(1)Re12 cuboctahedra, corners with twelve equivalent Re(1)Re8Sn4 cuboctahedra, edges with eighteen equivalent Re(1)Re8Sn4 cuboctahedra, faces with eight equivalent Sn(1)Re12 cuboctahedra, and faces with twelve equivalent Re(1)Re8Sn4 cuboctahedra.

Re3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Re(1) is bonded to eight equivalent Re(1) and four equivalent Sn(1) atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Re12 cuboctahedra, corners with fourteen equivalent Re(1)Re8Sn4 cuboctahedra, edges with six equivalent Sn(1)Re12 cuboctahedra, edges with twelve equivalent Re(1)Re8Sn4 cuboctahedra, faces with four equivalent Sn(1)Re12 cuboctahedra, and faces with sixteen equivalent Re(1)Re8Sn4 cuboctahedra. There are a spread of Re(1)-Re(1) bond distances ranging from 2.81-2.90 Å. There are two shorter (2.84 Å) and two longer (2.86 Å) Re(1)-Sn(1) bond lengths. Sn(1) is bonded to twelve equivalent Re(1) atoms to form SnRe12 cuboctahedra that share corners with six equivalent Sn(1)Re12 cuboctahedra, corners with twelve equivalent Re(1)Re8Sn4 cuboctahedra, edges with eighteen equivalent Re(1)Re8Sn4 cuboctahedra, faces with eight equivalent Sn(1)Re12 cuboctahedra, and faces with twelve equivalent Re(1)Re8Sn4 cuboctahedra.

[CIF] data_Re3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.727 _cell_length_b 5.727 _cell_length_c 4.581 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Sn _chemical_formula_sum 'Re6 Sn2' _cell_volume 130.144 _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 Re Re0 1 0.164 0.329 0.250 1.0 Re Re1 1 0.671 0.836 0.250 1.0 Re Re2 1 0.164 0.836 0.250 1.0 Re Re3 1 0.836 0.671 0.750 1.0 Re Re4 1 0.329 0.164 0.750 1.0 Re Re5 1 0.836 0.164 0.750 1.0 Sn Sn6 1 0.333 0.667 0.750 1.0 Sn Sn7 1 0.667 0.333 0.250 1.0 [/CIF]

Li4Ti2Mn3Sb3O16

Cm

monoclinic

Li4Ti2Mn3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Mn(2), and one Sb(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Sb(1) atoms to form distorted OLiTiSb2 trigonal pyramids that share corners with two equivalent O(4)LiMnSb2 tetrahedra, corners with two equivalent O(6)LiTiMnSb tetrahedra, and edges with two equivalent O(6)LiTiMnSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Sb(1) atoms to form distorted OLiMnSb2 tetrahedra that share corners with four equivalent O(6)LiTiMnSb tetrahedra and corners with two equivalent O(2)LiTiSb2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Sb(2) atom to form corner-sharing OLiMn2Sb tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Mn(1), and one Sb(1) atom to form OLiTiMnSb tetrahedra that share a cornercorner with one O(6)LiTiMnSb tetrahedra, corners with two equivalent O(4)LiMnSb2 tetrahedra, a cornercorner with one O(2)LiTiSb2 trigonal pyramid, an edgeedge with one O(6)LiTiMnSb tetrahedra, and an edgeedge with one O(2)LiTiSb2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Mn(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Mn(2) atoms to form distorted corner-sharing OLiTiMn2 tetrahedra.

Li4Ti2Mn3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. The Li(1)-O(12) bond length is 2.03 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(9) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(7) bond length is 2.09 Å. Both Li(2)-O(11) bond lengths are 2.04 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. The Li(3)-O(4) bond length is 1.82 Å. The Li(3)-O(8) bond length is 1.99 Å. Both Li(3)-O(1) bond lengths are 2.08 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(2) bond length is 2.11 Å. Both Li(4)-O(6) bond lengths are 2.09 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. The Ti(1)-O(2) bond length is 2.39 Å. The Ti(1)-O(8) bond length is 1.78 Å. Both Ti(1)-O(1) bond lengths are 2.02 Å. Both Ti(1)-O(6) bond lengths are 2.14 Å. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The Ti(2)-O(12) bond length is 1.79 Å. The Ti(2)-O(7) bond length is 2.55 Å. Both Ti(2)-O(11) bond lengths are 2.02 Å. Both Ti(2)-O(9) bond lengths are 2.09 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. The Mn(1)-O(3) bond length is 2.07 Å. The Mn(1)-O(4) bond length is 2.07 Å. Both Mn(1)-O(11) bond lengths are 2.18 Å. Both Mn(1)-O(6) bond lengths are 2.11 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The Mn(2)-O(1) bond length is 2.26 Å. The Mn(2)-O(10) bond length is 2.10 Å. The Mn(2)-O(12) bond length is 2.22 Å. The Mn(2)-O(5) bond length is 2.07 Å. The Mn(2)-O(8) bond length is 2.24 Å. The Mn(2)-O(9) bond length is 2.26 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. The Sb(1)-O(11) bond length is 2.11 Å. The Sb(1)-O(2) bond length is 2.10 Å. The Sb(1)-O(3) bond length is 2.07 Å. The Sb(1)-O(4) bond length is 2.06 Å. The Sb(1)-O(6) bond length is 2.04 Å. The Sb(1)-O(7) bond length is 2.08 Å. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and an edgeedge with one Li(3)O4 tetrahedra. The Sb(2)-O(10) bond length is 1.99 Å. The Sb(2)-O(5) bond length is 1.97 Å. Both Sb(2)-O(1) bond lengths are 2.12 Å. Both Sb(2)-O(9) bond lengths are 2.04 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Mn(2), and one Sb(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Sb(1) atoms to form distorted OLiTiSb2 trigonal pyramids that share corners with two equivalent O(4)LiMnSb2 tetrahedra, corners with two equivalent O(6)LiTiMnSb tetrahedra, and edges with two equivalent O(6)LiTiMnSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Sb(1) atoms to form distorted OLiMnSb2 tetrahedra that share corners with four equivalent O(6)LiTiMnSb tetrahedra and corners with two equivalent O(2)LiTiSb2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Sb(2) atom to form corner-sharing OLiMn2Sb tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Mn(1), and one Sb(1) atom to form OLiTiMnSb tetrahedra that share a cornercorner with one O(6)LiTiMnSb tetrahedra, corners with two equivalent O(4)LiMnSb2 tetrahedra, a cornercorner with one O(2)LiTiSb2 trigonal pyramid, an edgeedge with one O(6)LiTiMnSb tetrahedra, and an edgeedge with one O(2)LiTiSb2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Mn(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Mn(2) atoms to form distorted corner-sharing OLiTiMn2 tetrahedra.

[CIF] data_Li4Ti2Mn3Sb3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.223 _cell_length_b 6.223 _cell_length_c 9.767 _cell_angle_alpha 89.009 _cell_angle_beta 89.009 _cell_angle_gamma 59.813 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti2Mn3Sb3O16 _chemical_formula_sum 'Li4 Ti2 Mn3 Sb3 O16' _cell_volume 326.839 _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 0.670 0.670 0.106 1.0 Li Li1 1 0.988 0.988 0.013 1.0 Li Li2 1 0.997 0.997 0.500 1.0 Li Li3 1 0.324 0.324 0.600 1.0 Ti Ti4 1 0.680 0.680 0.500 1.0 Ti Ti5 1 0.357 0.357 0.022 1.0 Mn Mn6 1 0.826 0.826 0.787 1.0 Mn Mn7 1 0.176 0.665 0.290 1.0 Mn Mn8 1 0.665 0.176 0.290 1.0 Sb Sb9 1 0.334 0.826 0.784 1.0 Sb Sb10 1 0.826 0.334 0.784 1.0 Sb Sb11 1 0.177 0.177 0.284 1.0 O O12 1 0.345 0.852 0.408 1.0 O O13 1 0.510 0.510 0.661 1.0 O O14 1 0.660 0.660 0.896 1.0 O O15 1 0.996 0.996 0.686 1.0 O O16 1 0.013 0.013 0.197 1.0 O O17 1 0.852 0.345 0.408 1.0 O O18 1 0.516 0.949 0.658 1.0 O O19 1 0.949 0.516 0.658 1.0 O O20 1 0.152 0.152 0.896 1.0 O O21 1 0.829 0.829 0.418 1.0 O O22 1 0.045 0.469 0.150 1.0 O O23 1 0.469 0.045 0.150 1.0 O O24 1 0.327 0.327 0.399 1.0 O O25 1 0.167 0.667 0.905 1.0 O O26 1 0.483 0.483 0.138 1.0 O O27 1 0.667 0.167 0.905 1.0 [/CIF]

Tm2TiO5

Cmcm

orthorhombic

Tm2TiO5 crystallizes in the orthorhombic Cmcm space group. Tm(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form distorted TmO6 pentagonal pyramids that share a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Tm(1)O6 pentagonal pyramids, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Tm(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Tm(1)O6 pentagonal pyramids, and edges with six equivalent Tm(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm(1) and one Ti(1) atom. In the second O site, O(2) is bonded to three equivalent Tm(1) and one Ti(1) atom to form OTm3Ti trigonal pyramids that share a cornercorner with one O(3)Tm2Ti2 tetrahedra, corners with three equivalent O(2)Tm3Ti trigonal pyramids, edges with two equivalent O(3)Tm2Ti2 tetrahedra, and edges with two equivalent O(2)Tm3Ti trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Tm(1) and two equivalent Ti(1) atoms to form distorted OTm2Ti2 tetrahedra that share corners with two equivalent O(3)Tm2Ti2 tetrahedra, corners with two equivalent O(2)Tm3Ti trigonal pyramids, and edges with four equivalent O(2)Tm3Ti trigonal pyramids.

Tm2TiO5 crystallizes in the orthorhombic Cmcm space group. Tm(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form distorted TmO6 pentagonal pyramids that share a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Tm(1)O6 pentagonal pyramids, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Tm(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. The Tm(1)-O(3) bond length is 2.35 Å. There is one shorter (2.18 Å) and one longer (2.24 Å) Tm(1)-O(1) bond length. There are two shorter (2.16 Å) and one longer (2.32 Å) Tm(1)-O(2) bond length. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Tm(1)O6 pentagonal pyramids, and edges with six equivalent Tm(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. Both Ti(1)-O(1) bond lengths are 1.88 Å. Both Ti(1)-O(2) bond lengths are 2.11 Å. Both Ti(1)-O(3) bond lengths are 2.12 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm(1) and one Ti(1) atom. In the second O site, O(2) is bonded to three equivalent Tm(1) and one Ti(1) atom to form OTm3Ti trigonal pyramids that share a cornercorner with one O(3)Tm2Ti2 tetrahedra, corners with three equivalent O(2)Tm3Ti trigonal pyramids, edges with two equivalent O(3)Tm2Ti2 tetrahedra, and edges with two equivalent O(2)Tm3Ti trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Tm(1) and two equivalent Ti(1) atoms to form distorted OTm2Ti2 tetrahedra that share corners with two equivalent O(3)Tm2Ti2 tetrahedra, corners with two equivalent O(2)Tm3Ti trigonal pyramids, and edges with four equivalent O(2)Tm3Ti trigonal pyramids.

[CIF] data_Tm2TiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.805 _cell_length_b 5.805 _cell_length_c 10.425 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 139.135 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2TiO5 _chemical_formula_sum 'Tm4 Ti2 O10' _cell_volume 229.885 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.143 0.857 0.931 1.0 Tm Tm1 1 0.143 0.857 0.569 1.0 Tm Tm2 1 0.857 0.143 0.069 1.0 Tm Tm3 1 0.857 0.143 0.431 1.0 Ti Ti4 1 0.174 0.826 0.250 1.0 Ti Ti5 1 0.826 0.174 0.750 1.0 O O6 1 0.051 0.949 0.377 1.0 O O7 1 0.051 0.949 0.123 1.0 O O8 1 0.708 0.292 0.910 1.0 O O9 1 0.708 0.292 0.590 1.0 O O10 1 0.271 0.729 0.750 1.0 O O11 1 0.729 0.271 0.250 1.0 O O12 1 0.292 0.708 0.090 1.0 O O13 1 0.292 0.708 0.410 1.0 O O14 1 0.949 0.051 0.623 1.0 O O15 1 0.949 0.051 0.877 1.0 [/CIF]

Pr8CoGa3

P6_3mc

hexagonal

Pr8CoGa3 crystallizes in the hexagonal P6_3mc space group. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one Co(1) and four equivalent Ga(1) atoms to form distorted PrGa4Co trigonal pyramids that share corners with two equivalent Pr(4)Ga6 octahedra, corners with three equivalent Pr(2)Ga3Co tetrahedra, corners with six equivalent Pr(1)Ga4Co trigonal pyramids, an edgeedge with one Pr(2)Ga3Co tetrahedra, edges with four equivalent Pr(1)Ga4Co trigonal pyramids, and faces with two equivalent Pr(4)Ga6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Pr site, Pr(2) is bonded to one Co(1) and three equivalent Ga(1) atoms to form distorted PrGa3Co tetrahedra that share corners with six equivalent Pr(4)Ga6 octahedra, corners with nine equivalent Pr(1)Ga4Co trigonal pyramids, and edges with three equivalent Pr(1)Ga4Co trigonal pyramids. The corner-sharing octahedral tilt angles range from 15-47°. In the third Pr site, Pr(3) is bonded in a 3-coordinate geometry to one Co(1) and four equivalent Ga(1) atoms. In the fourth Pr site, Pr(4) is bonded to six equivalent Ga(1) atoms to form distorted PrGa6 octahedra that share corners with six equivalent Pr(2)Ga3Co tetrahedra, corners with six equivalent Pr(1)Ga4Co trigonal pyramids, faces with two equivalent Pr(4)Ga6 octahedra, and faces with six equivalent Pr(1)Ga4Co trigonal pyramids. Co(1) is bonded in a 7-coordinate geometry to one Pr(2), three equivalent Pr(1), and three equivalent Pr(3) atoms. Ga(1) is bonded in a 11-coordinate geometry to one Pr(2), two equivalent Pr(4), four equivalent Pr(1), and four equivalent Pr(3) atoms.

Pr8CoGa3 crystallizes in the hexagonal P6_3mc space group. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one Co(1) and four equivalent Ga(1) atoms to form distorted PrGa4Co trigonal pyramids that share corners with two equivalent Pr(4)Ga6 octahedra, corners with three equivalent Pr(2)Ga3Co tetrahedra, corners with six equivalent Pr(1)Ga4Co trigonal pyramids, an edgeedge with one Pr(2)Ga3Co tetrahedra, edges with four equivalent Pr(1)Ga4Co trigonal pyramids, and faces with two equivalent Pr(4)Ga6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Pr(1)-Co(1) bond length is 3.00 Å. There are a spread of Pr(1)-Ga(1) bond distances ranging from 3.07-3.88 Å. In the second Pr site, Pr(2) is bonded to one Co(1) and three equivalent Ga(1) atoms to form distorted PrGa3Co tetrahedra that share corners with six equivalent Pr(4)Ga6 octahedra, corners with nine equivalent Pr(1)Ga4Co trigonal pyramids, and edges with three equivalent Pr(1)Ga4Co trigonal pyramids. The corner-sharing octahedral tilt angles range from 15-47°. The Pr(2)-Co(1) bond length is 2.76 Å. All Pr(2)-Ga(1) bond lengths are 3.22 Å. In the third Pr site, Pr(3) is bonded in a 3-coordinate geometry to one Co(1) and four equivalent Ga(1) atoms. The Pr(3)-Co(1) bond length is 2.87 Å. There are two shorter (3.29 Å) and two longer (3.88 Å) Pr(3)-Ga(1) bond lengths. In the fourth Pr site, Pr(4) is bonded to six equivalent Ga(1) atoms to form distorted PrGa6 octahedra that share corners with six equivalent Pr(2)Ga3Co tetrahedra, corners with six equivalent Pr(1)Ga4Co trigonal pyramids, faces with two equivalent Pr(4)Ga6 octahedra, and faces with six equivalent Pr(1)Ga4Co trigonal pyramids. There are three shorter (3.44 Å) and three longer (3.53 Å) Pr(4)-Ga(1) bond lengths. Co(1) is bonded in a 7-coordinate geometry to one Pr(2), three equivalent Pr(1), and three equivalent Pr(3) atoms. Ga(1) is bonded in a 11-coordinate geometry to one Pr(2), two equivalent Pr(4), four equivalent Pr(1), and four equivalent Pr(3) atoms.

[CIF] data_Pr8Ga3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.515 _cell_length_b 10.515 _cell_length_c 7.112 _cell_angle_alpha 89.999 _cell_angle_beta 90.000 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr8Ga3Co _chemical_formula_sum 'Pr16 Ga6 Co2' _cell_volume 681.089 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.171 0.829 0.992 1.0 Pr Pr1 1 0.341 0.170 0.492 1.0 Pr Pr2 1 0.830 0.659 0.492 1.0 Pr Pr3 1 0.171 0.341 0.992 1.0 Pr Pr4 1 0.659 0.829 0.992 1.0 Pr Pr5 1 0.830 0.170 0.492 1.0 Pr Pr6 1 0.333 0.667 0.671 1.0 Pr Pr7 1 0.667 0.333 0.171 1.0 Pr Pr8 1 0.463 0.537 0.290 1.0 Pr Pr9 1 0.925 0.463 0.790 1.0 Pr Pr10 1 0.537 0.075 0.790 1.0 Pr Pr11 1 0.463 0.925 0.290 1.0 Pr Pr12 1 0.075 0.537 0.290 1.0 Pr Pr13 1 0.537 0.463 0.790 1.0 Pr Pr14 1 0.000 0.000 0.276 1.0 Pr Pr15 1 0.000 0.000 0.776 1.0 Ga Ga16 1 0.164 0.836 0.537 1.0 Ga Ga17 1 0.329 0.164 0.037 1.0 Ga Ga18 1 0.836 0.671 0.037 1.0 Ga Ga19 1 0.164 0.329 0.537 1.0 Ga Ga20 1 0.671 0.836 0.537 1.0 Ga Ga21 1 0.836 0.164 0.037 1.0 Co Co22 1 0.333 0.667 0.058 1.0 Co Co23 1 0.667 0.333 0.558 1.0 [/CIF]

ZnFeO2

P1

triclinic

ZnFeO2 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent Zn(2)O5 square pyramids, an edgeedge with one Zn(2)O5 square pyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-55°. In the second Fe site, Fe(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent Zn(2)O5 square pyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Zn(1)O5 square pyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent Zn(2)O5 square pyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Zn(2)O5 square pyramid. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Zn(1)O5 square pyramids, and a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Zn site, Zn(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Zn(2)O5 square pyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the third Zn site, Zn(3) is bonded in a distorted T-shaped geometry to one O(3), one O(7), and one O(8) atom. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(3), two equivalent Fe(4), and one Zn(2) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(2)Zn2Fe3 trigonal bipyramids, corners with two equivalent O(7)Zn3Fe2 trigonal bipyramids, corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(3)ZnFe3 trigonal pyramids, edges with two equivalent O(5)Zn3Fe3 square pyramids, and an edgeedge with one O(7)Zn3Fe2 trigonal bipyramid. In the second O site, O(2) is bonded to one Fe(1), two equivalent Fe(3), and two equivalent Zn(4) atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, edges with two equivalent O(5)Zn3Fe3 square pyramids, and edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded to one Fe(4), two equivalent Fe(2), and one Zn(3) atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one O(5)Zn3Fe3 square pyramid, a cornercorner with one O(7)Zn3Fe2 trigonal bipyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(3)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, and an edgeedge with one O(7)Zn3Fe2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Fe(2), two equivalent Fe(1), and one Zn(1) atom to form OZnFe3 trigonal pyramids that share corners with two equivalent O(5)Zn3Fe3 square pyramids, corners with two equivalent O(2)Zn2Fe3 trigonal bipyramids, corners with two equivalent O(7)Zn3Fe2 trigonal bipyramids, corners with two equivalent O(3)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, and an edgeedge with one O(5)Zn3Fe3 square pyramid. In the fifth O site, O(5) is bonded to one Fe(4), two equivalent Fe(1), one Zn(4), and two equivalent Zn(2) atoms to form distorted OZn3Fe3 square pyramids that share corners with two equivalent O(7)Zn3Fe2 trigonal bipyramids, a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(4)ZnFe3 trigonal pyramids, edges with two equivalent O(5)Zn3Fe3 square pyramids, edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids, an edgeedge with one O(4)ZnFe3 trigonal pyramid, and edges with two equivalent O(1)ZnFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Fe(3), two equivalent Fe(2), one Zn(4), and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded to two equivalent Fe(4), one Zn(3), and two equivalent Zn(1) atoms to form distorted OZn3Fe2 trigonal bipyramids that share corners with two equivalent O(5)Zn3Fe3 square pyramids, a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, edges with two equivalent O(7)Zn3Fe2 trigonal bipyramids, an edgeedge with one O(1)ZnFe3 trigonal pyramid, and an edgeedge with one O(3)ZnFe3 trigonal pyramid. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Fe(2), two equivalent Fe(3), one Zn(3), and two equivalent Zn(2) atoms.

ZnFeO2 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent Zn(2)O5 square pyramids, an edgeedge with one Zn(2)O5 square pyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-55°. The Fe(1)-O(2) bond length is 1.97 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Fe(1)-O(4) bond length. There is one shorter (2.06 Å) and one longer (2.14 Å) Fe(1)-O(5) bond length. In the second Fe site, Fe(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent Zn(2)O5 square pyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Zn(1)O5 square pyramid. The Fe(2)-O(4) bond length is 2.06 Å. The Fe(2)-O(8) bond length is 2.05 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) Fe(2)-O(3) bond length. There is one shorter (2.15 Å) and one longer (2.18 Å) Fe(2)-O(6) bond length. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent Zn(2)O5 square pyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and a faceface with one Zn(2)O5 square pyramid. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-O(6) bond length is 2.15 Å. Both Fe(3)-O(2) bond lengths are 2.24 Å. There is one shorter (2.27 Å) and one longer (2.36 Å) Fe(3)-O(8) bond length. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms. The Fe(4)-O(3) bond length is 2.16 Å. The Fe(4)-O(5) bond length is 2.71 Å. Both Fe(4)-O(1) bond lengths are 2.01 Å. There is one shorter (2.25 Å) and one longer (2.26 Å) Fe(4)-O(7) bond length. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Zn(1)O5 square pyramids, and a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Zn(1)-O(4) bond length is 2.11 Å. There is one shorter (2.16 Å) and one longer (2.41 Å) Zn(1)-O(6) bond length. There is one shorter (2.02 Å) and one longer (2.09 Å) Zn(1)-O(7) bond length. In the second Zn site, Zn(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Zn(2)O5 square pyramids, an edgeedge with one Fe(1)O5 trigonal bipyramid, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Zn(2)-O(1) bond length is 2.00 Å. There is one shorter (2.19 Å) and one longer (2.21 Å) Zn(2)-O(5) bond length. There is one shorter (2.07 Å) and one longer (2.40 Å) Zn(2)-O(8) bond length. In the third Zn site, Zn(3) is bonded in a distorted T-shaped geometry to one O(3), one O(7), and one O(8) atom. The Zn(3)-O(3) bond length is 2.00 Å. The Zn(3)-O(7) bond length is 2.15 Å. The Zn(3)-O(8) bond length is 2.27 Å. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent O(2) atoms. The Zn(4)-O(5) bond length is 2.19 Å. The Zn(4)-O(6) bond length is 2.52 Å. There is one shorter (2.12 Å) and one longer (2.13 Å) Zn(4)-O(2) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(3), two equivalent Fe(4), and one Zn(2) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(2)Zn2Fe3 trigonal bipyramids, corners with two equivalent O(7)Zn3Fe2 trigonal bipyramids, corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(3)ZnFe3 trigonal pyramids, edges with two equivalent O(5)Zn3Fe3 square pyramids, and an edgeedge with one O(7)Zn3Fe2 trigonal bipyramid. In the second O site, O(2) is bonded to one Fe(1), two equivalent Fe(3), and two equivalent Zn(4) atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, edges with two equivalent O(5)Zn3Fe3 square pyramids, and edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded to one Fe(4), two equivalent Fe(2), and one Zn(3) atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one O(5)Zn3Fe3 square pyramid, a cornercorner with one O(7)Zn3Fe2 trigonal bipyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(3)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, and an edgeedge with one O(7)Zn3Fe2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Fe(2), two equivalent Fe(1), and one Zn(1) atom to form OZnFe3 trigonal pyramids that share corners with two equivalent O(5)Zn3Fe3 square pyramids, corners with two equivalent O(2)Zn2Fe3 trigonal bipyramids, corners with two equivalent O(7)Zn3Fe2 trigonal bipyramids, corners with two equivalent O(3)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, and an edgeedge with one O(5)Zn3Fe3 square pyramid. In the fifth O site, O(5) is bonded to one Fe(4), two equivalent Fe(1), one Zn(4), and two equivalent Zn(2) atoms to form distorted OZn3Fe3 square pyramids that share corners with two equivalent O(7)Zn3Fe2 trigonal bipyramids, a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(4)ZnFe3 trigonal pyramids, edges with two equivalent O(5)Zn3Fe3 square pyramids, edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids, an edgeedge with one O(4)ZnFe3 trigonal pyramid, and edges with two equivalent O(1)ZnFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Fe(3), two equivalent Fe(2), one Zn(4), and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded to two equivalent Fe(4), one Zn(3), and two equivalent Zn(1) atoms to form distorted OZn3Fe2 trigonal bipyramids that share corners with two equivalent O(5)Zn3Fe3 square pyramids, a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, corners with two equivalent O(4)ZnFe3 trigonal pyramids, edges with two equivalent O(7)Zn3Fe2 trigonal bipyramids, an edgeedge with one O(1)ZnFe3 trigonal pyramid, and an edgeedge with one O(3)ZnFe3 trigonal pyramid. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Fe(2), two equivalent Fe(3), one Zn(3), and two equivalent Zn(2) atoms.

[CIF] data_ZnFeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.023 _cell_length_b 7.816 _cell_length_c 8.114 _cell_angle_alpha 100.205 _cell_angle_beta 100.472 _cell_angle_gamma 97.873 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFeO2 _chemical_formula_sum 'Zn4 Fe4 O8' _cell_volume 182.701 _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 Zn Zn0 1 0.584 0.861 0.231 1.0 Zn Zn1 1 0.455 0.164 0.801 1.0 Zn Zn2 1 0.954 0.143 0.107 1.0 Zn Zn3 1 0.858 0.870 0.900 1.0 Fe Fe4 1 0.189 0.800 0.564 1.0 Fe Fe5 1 0.382 0.500 0.192 1.0 Fe Fe6 1 0.701 0.512 0.839 1.0 Fe Fe7 1 0.849 0.223 0.471 1.0 O O8 1 0.461 0.319 0.630 1.0 O O9 1 0.237 0.700 0.772 1.0 O O10 1 0.861 0.358 0.262 1.0 O O11 1 0.575 0.697 0.411 1.0 O O12 1 0.821 0.978 0.668 1.0 O O13 1 0.885 0.657 0.100 1.0 O O14 1 0.206 0.035 0.324 1.0 O O15 1 0.175 0.342 0.953 1.0 [/CIF]

CoCHO4

P6_3/m

hexagonal

CoCHO4 crystallizes in the hexagonal P6_3/m space group. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. H(1) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Co(1) and one H(1) atom.

CoCHO4 crystallizes in the hexagonal P6_3/m space group. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing CoO6 octahedra. Both Co(1)-O(1) bond lengths are 1.90 Å. Both Co(1)-O(2) bond lengths are 2.21 Å. Both Co(1)-O(3) bond lengths are 1.92 Å. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The C(1)-O(2) bond length is 1.29 Å. Both C(1)-O(1) bond lengths are 1.29 Å. 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. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Co(1) and one H(1) atom.

[CIF] data_CoHCO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.222 _cell_length_b 10.222 _cell_length_c 6.198 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoHCO4 _chemical_formula_sum 'Co6 H6 C6 O24' _cell_volume 560.926 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.000 0.500 0.500 1.0 Co Co1 1 0.000 0.500 0.000 1.0 Co Co2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.500 0.500 0.000 1.0 Co Co4 1 0.500 0.000 0.500 1.0 Co Co5 1 0.500 0.000 0.000 1.0 H H6 1 0.190 0.640 0.750 1.0 H H7 1 0.450 0.810 0.750 1.0 H H8 1 0.360 0.550 0.750 1.0 H H9 1 0.640 0.450 0.250 1.0 H H10 1 0.550 0.190 0.250 1.0 H H11 1 0.810 0.360 0.250 1.0 C C12 1 0.202 0.764 0.250 1.0 C C13 1 0.236 0.438 0.250 1.0 C C14 1 0.562 0.798 0.250 1.0 C C15 1 0.438 0.202 0.750 1.0 C C16 1 0.764 0.562 0.750 1.0 C C17 1 0.798 0.236 0.750 1.0 O O18 1 0.145 0.703 0.435 1.0 O O19 1 0.145 0.703 0.065 1.0 O O20 1 0.323 0.894 0.250 1.0 O O21 1 0.122 0.529 0.750 1.0 O O22 1 0.106 0.429 0.250 1.0 O O23 1 0.407 0.878 0.750 1.0 O O24 1 0.297 0.442 0.435 1.0 O O25 1 0.297 0.442 0.065 1.0 O O26 1 0.558 0.855 0.065 1.0 O O27 1 0.558 0.855 0.435 1.0 O O28 1 0.471 0.593 0.750 1.0 O O29 1 0.571 0.677 0.250 1.0 O O30 1 0.429 0.323 0.750 1.0 O O31 1 0.529 0.407 0.250 1.0 O O32 1 0.442 0.145 0.565 1.0 O O33 1 0.442 0.145 0.935 1.0 O O34 1 0.703 0.558 0.935 1.0 O O35 1 0.703 0.558 0.565 1.0 O O36 1 0.593 0.122 0.250 1.0 O O37 1 0.894 0.571 0.750 1.0 O O38 1 0.878 0.471 0.250 1.0 O O39 1 0.677 0.106 0.750 1.0 O O40 1 0.855 0.297 0.935 1.0 O O41 1 0.855 0.297 0.565 1.0 [/CIF]

Se

P2_1/c

monoclinic

Se is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclooctaselenium molecules. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one Se(2) and one Se(8) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one Se(1) and one Se(3) atom. In the third Se site, Se(3) is bonded in a water-like geometry to one Se(2) and one Se(4) atom. In the fourth Se site, Se(4) is bonded in a water-like geometry to one Se(3) and one Se(5) atom. In the fifth Se site, Se(5) is bonded in a water-like geometry to one Se(4) and one Se(6) atom. In the sixth Se site, Se(6) is bonded in a water-like geometry to one Se(5) and one Se(7) atom. In the seventh Se site, Se(7) is bonded in a water-like geometry to one Se(6) and one Se(8) atom. In the eighth Se site, Se(8) is bonded in a water-like geometry to one Se(1) and one Se(7) atom.

Se is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclooctaselenium molecules. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one Se(2) and one Se(8) atom. The Se(1)-Se(2) bond length is 2.34 Å. The Se(1)-Se(8) bond length is 2.34 Å. In the second Se site, Se(2) is bonded in a water-like geometry to one Se(1) and one Se(3) atom. The Se(2)-Se(3) bond length is 2.34 Å. In the third Se site, Se(3) is bonded in a water-like geometry to one Se(2) and one Se(4) atom. The Se(3)-Se(4) bond length is 2.36 Å. In the fourth Se site, Se(4) is bonded in a water-like geometry to one Se(3) and one Se(5) atom. The Se(4)-Se(5) bond length is 2.34 Å. In the fifth Se site, Se(5) is bonded in a water-like geometry to one Se(4) and one Se(6) atom. The Se(5)-Se(6) bond length is 2.33 Å. In the sixth Se site, Se(6) is bonded in a water-like geometry to one Se(5) and one Se(7) atom. The Se(6)-Se(7) bond length is 2.35 Å. In the seventh Se site, Se(7) is bonded in a water-like geometry to one Se(6) and one Se(8) atom. The Se(7)-Se(8) bond length is 2.34 Å. In the eighth Se site, Se(8) is bonded in a water-like geometry to one Se(1) and one Se(7) atom.

[CIF] data_Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.263 _cell_length_b 9.583 _cell_length_c 11.843 _cell_angle_alpha 90.000 _cell_angle_beta 90.559 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Se _chemical_formula_sum Se32 _cell_volume 1051.279 _cell_formula_units_Z 32 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.318 0.489 0.238 1.0 Se Se1 1 0.182 0.989 0.262 1.0 Se Se2 1 0.682 0.511 0.762 1.0 Se Se3 1 0.818 0.011 0.738 1.0 Se Se4 1 0.421 0.656 0.358 1.0 Se Se5 1 0.079 0.156 0.142 1.0 Se Se6 1 0.579 0.344 0.642 1.0 Se Se7 1 0.921 0.844 0.858 1.0 Se Se8 1 0.318 0.635 0.537 1.0 Se Se9 1 0.182 0.135 0.963 1.0 Se Se10 1 0.682 0.365 0.463 1.0 Se Se11 1 0.818 0.865 0.037 1.0 Se Se12 1 0.136 0.806 0.553 1.0 Se Se13 1 0.364 0.306 0.947 1.0 Se Se14 1 0.864 0.194 0.447 1.0 Se Se15 1 0.636 0.694 0.053 1.0 Se Se16 1 0.917 0.691 0.520 1.0 Se Se17 1 0.583 0.191 0.980 1.0 Se Se18 1 0.083 0.309 0.480 1.0 Se Se19 1 0.417 0.809 0.020 1.0 Se Se20 1 0.848 0.729 0.332 1.0 Se Se21 1 0.652 0.229 0.168 1.0 Se Se22 1 0.152 0.271 0.668 1.0 Se Se23 1 0.348 0.771 0.832 1.0 Se Se24 1 0.919 0.531 0.229 1.0 Se Se25 1 0.581 0.031 0.271 1.0 Se Se26 1 0.081 0.469 0.771 1.0 Se Se27 1 0.419 0.969 0.729 1.0 Se Se28 1 0.130 0.597 0.137 1.0 Se Se29 1 0.370 0.097 0.363 1.0 Se Se30 1 0.870 0.403 0.863 1.0 Se Se31 1 0.630 0.903 0.637 1.0 [/CIF]

Bi2MgO4

Cmcm

orthorhombic

Bi2MgO4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Bi(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-73°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Bi(1) atoms to form OMg2Bi3 trigonal bipyramids that share corners with five equivalent O(2)Mg2Bi2 tetrahedra, corners with two equivalent O(1)Mg2Bi3 trigonal bipyramids, an edgeedge with one O(2)Mg2Bi2 tetrahedra, and edges with five equivalent O(1)Mg2Bi3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Bi(1) atoms to form OMg2Bi2 tetrahedra that share corners with two equivalent O(2)Mg2Bi2 tetrahedra, corners with ten equivalent O(1)Mg2Bi3 trigonal bipyramids, and edges with two equivalent O(1)Mg2Bi3 trigonal bipyramids. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms.

Bi2MgO4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Mg(1)-O(2) bond lengths are 2.12 Å. All Mg(1)-O(1) bond lengths are 2.46 Å. Bi(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-73°. The Bi(1)-O(2) bond length is 2.36 Å. Both Bi(1)-O(3) bond lengths are 2.39 Å. There are two shorter (2.42 Å) and one longer (2.47 Å) Bi(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and three equivalent Bi(1) atoms to form OMg2Bi3 trigonal bipyramids that share corners with five equivalent O(2)Mg2Bi2 tetrahedra, corners with two equivalent O(1)Mg2Bi3 trigonal bipyramids, an edgeedge with one O(2)Mg2Bi2 tetrahedra, and edges with five equivalent O(1)Mg2Bi3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Bi(1) atoms to form OMg2Bi2 tetrahedra that share corners with two equivalent O(2)Mg2Bi2 tetrahedra, corners with ten equivalent O(1)Mg2Bi3 trigonal bipyramids, and edges with two equivalent O(1)Mg2Bi3 trigonal bipyramids. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms.

[CIF] data_Mg(BiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.869 _cell_length_b 5.869 _cell_length_c 11.184 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 147.593 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(BiO2)2 _chemical_formula_sum 'Mg2 Bi4 O8' _cell_volume 206.443 _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 0.611 0.389 0.750 1.0 Mg Mg1 1 0.389 0.611 0.250 1.0 Bi Bi2 1 0.132 0.868 0.080 1.0 Bi Bi3 1 0.868 0.132 0.920 1.0 Bi Bi4 1 0.132 0.868 0.420 1.0 Bi Bi5 1 0.868 0.132 0.580 1.0 O O6 1 0.783 0.217 0.376 1.0 O O7 1 0.217 0.783 0.624 1.0 O O8 1 0.217 0.783 0.876 1.0 O O9 1 0.783 0.217 0.124 1.0 O O10 1 0.008 0.992 0.250 1.0 O O11 1 0.992 0.008 0.750 1.0 O O12 1 0.500 0.500 0.000 1.0 O O13 1 0.500 0.500 0.500 1.0 [/CIF]

Li6(TeO6)

R-3

trigonal

Li6(TeO6) crystallizes in the trigonal R-3 space group. Li(1) is bonded to five equivalent O(1) atoms to form distorted LiO5 square pyramids that share a cornercorner with one Te(1)O6 octahedra, corners with eight equivalent Li(1)O5 square pyramids, edges with two equivalent Te(1)O6 octahedra, and edges with six equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 12°. Te(1) is bonded to six equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O5 square pyramids and edges with twelve equivalent Li(1)O5 square pyramids. O(1) is bonded to five equivalent Li(1) and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedral tilt angles range from 0-18°.

Li6(TeO6) crystallizes in the trigonal R-3 space group. Li(1) is bonded to five equivalent O(1) atoms to form distorted LiO5 square pyramids that share a cornercorner with one Te(1)O6 octahedra, corners with eight equivalent Li(1)O5 square pyramids, edges with two equivalent Te(1)O6 octahedra, and edges with six equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li(1)-O(1) bond distances ranging from 1.94-2.38 Å. Te(1) is bonded to six equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O5 square pyramids and edges with twelve equivalent Li(1)O5 square pyramids. All Te(1)-O(1) bond lengths are 1.93 Å. O(1) is bonded to five equivalent Li(1) and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedral tilt angles range from 0-18°.

[CIF] data_Li6TeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.091 _cell_length_b 5.091 _cell_length_c 5.091 _cell_angle_alpha 101.022 _cell_angle_beta 101.022 _cell_angle_gamma 101.022 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6TeO6 _chemical_formula_sum 'Li6 Te1 O6' _cell_volume 123.510 _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 0.701 0.916 0.406 1.0 Li Li1 1 0.594 0.299 0.084 1.0 Li Li2 1 0.084 0.594 0.299 1.0 Li Li3 1 0.299 0.084 0.594 1.0 Li Li4 1 0.406 0.701 0.916 1.0 Li Li5 1 0.916 0.406 0.701 1.0 Te Te6 1 0.000 0.000 0.000 1.0 O O7 1 0.779 0.677 0.064 1.0 O O8 1 0.936 0.221 0.323 1.0 O O9 1 0.323 0.936 0.221 1.0 O O10 1 0.221 0.323 0.936 1.0 O O11 1 0.064 0.779 0.677 1.0 O O12 1 0.677 0.064 0.779 1.0 [/CIF]

KHgC3(NS)3

P2_1/c

monoclinic

KHgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), three equivalent N(1), and one S(1) atom. Hg(1) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one N(2) and one S(3) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one N(3) and one S(1) atom. In the third C site, C(3) is bonded in a distorted linear geometry to one N(1) and one S(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(3) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(2) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent Hg(1), and one C(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Hg(1) and one C(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one Hg(1) and one C(1) atom.

KHgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), three equivalent N(1), and one S(1) atom. There is one shorter (2.93 Å) and one longer (3.01 Å) K(1)-N(2) bond length. There is one shorter (2.97 Å) and one longer (2.98 Å) K(1)-N(3) bond length. There are a spread of K(1)-N(1) bond distances ranging from 3.00-3.07 Å. The K(1)-S(1) bond length is 3.62 Å. Hg(1) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Hg(1)-S(2) bond length is 2.53 Å. The Hg(1)-S(3) bond length is 2.49 Å. There is one shorter (2.79 Å) and one longer (2.83 Å) Hg(1)-S(1) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one N(2) and one S(3) atom. The C(1)-N(2) bond length is 1.18 Å. The C(1)-S(3) bond length is 1.66 Å. In the second C site, C(2) is bonded in a distorted linear geometry to one N(3) and one S(1) atom. The C(2)-N(3) bond length is 1.18 Å. The C(2)-S(1) bond length is 1.66 Å. In the third C site, C(3) is bonded in a distorted linear geometry to one N(1) and one S(2) atom. The C(3)-N(1) bond length is 1.18 Å. The C(3)-S(2) bond length is 1.66 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(3) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(2) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent Hg(1), and one C(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Hg(1) and one C(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one Hg(1) and one C(1) atom.

[CIF] data_KHgC3(SN)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.107 _cell_length_b 12.071 _cell_length_c 22.305 _cell_angle_alpha 58.784 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHgC3(SN)3 _chemical_formula_sum 'K4 Hg4 C12 S12 N12' _cell_volume 945.742 _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 0.211 0.405 0.190 1.0 K K1 1 0.789 0.595 0.810 1.0 K K2 1 0.289 0.405 0.690 1.0 K K3 1 0.711 0.595 0.310 1.0 Hg Hg4 1 0.711 0.855 0.960 1.0 Hg Hg5 1 0.789 0.855 0.460 1.0 Hg Hg6 1 0.211 0.145 0.540 1.0 Hg Hg7 1 0.289 0.145 0.040 1.0 C C8 1 0.754 0.097 0.302 1.0 C C9 1 0.756 0.359 0.556 1.0 C C10 1 0.246 0.903 0.698 1.0 C C11 1 0.732 0.716 0.127 1.0 C C12 1 0.232 0.284 0.373 1.0 C C13 1 0.268 0.284 0.873 1.0 C C14 1 0.254 0.903 0.198 1.0 C C15 1 0.744 0.359 0.056 1.0 C C16 1 0.244 0.641 0.444 1.0 C C17 1 0.768 0.716 0.627 1.0 C C18 1 0.256 0.641 0.944 1.0 C C19 1 0.746 0.097 0.802 1.0 S S20 1 0.282 0.669 0.509 1.0 S S21 1 0.266 0.127 0.432 1.0 S S22 1 0.218 0.669 0.009 1.0 S S23 1 0.842 0.943 0.332 1.0 S S24 1 0.234 0.127 0.932 1.0 S S25 1 0.658 0.943 0.832 1.0 S S26 1 0.342 0.057 0.168 1.0 S S27 1 0.158 0.057 0.668 1.0 S S28 1 0.766 0.873 0.068 1.0 S S29 1 0.734 0.873 0.568 1.0 S S30 1 0.718 0.331 0.491 1.0 S S31 1 0.782 0.331 0.991 1.0 N N32 1 0.292 0.395 0.831 1.0 N N33 1 0.208 0.395 0.331 1.0 N N34 1 0.696 0.209 0.276 1.0 N N35 1 0.304 0.791 0.724 1.0 N N36 1 0.196 0.791 0.224 1.0 N N37 1 0.804 0.209 0.776 1.0 N N38 1 0.708 0.605 0.169 1.0 N N39 1 0.287 0.621 0.898 1.0 N N40 1 0.213 0.621 0.398 1.0 N N41 1 0.792 0.605 0.669 1.0 N N42 1 0.787 0.379 0.602 1.0 N N43 1 0.713 0.379 0.102 1.0 [/CIF]

Ba3Sr4(BO3)3F5

P6_3mc

hexagonal

Ba3Sr4(BO3)3F5 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent O(1), four equivalent O(2), one F(1), and two equivalent F(3) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to six equivalent O(2), one F(2), and three equivalent F(3) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1), four equivalent O(2), one F(2), and two equivalent F(3) atoms. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1), two equivalent Sr(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Sr(1), two equivalent Sr(2), and one B(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the second F site, F(2) is bonded to one Sr(1) and three equivalent Sr(2) atoms to form corner-sharing FSr4 tetrahedra. In the third F site, F(3) is bonded to two equivalent Ba(1), one Sr(1), and two equivalent Sr(2) atoms to form distorted FBa2Sr3 trigonal bipyramids that share corners with three equivalent F(2)Sr4 tetrahedra, corners with two equivalent F(3)Ba2Sr3 trigonal bipyramids, and edges with two equivalent F(3)Ba2Sr3 trigonal bipyramids.

Ba3Sr4(BO3)3F5 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent O(1), four equivalent O(2), one F(1), and two equivalent F(3) atoms. There is one shorter (2.72 Å) and two longer (2.97 Å) Ba(1)-O(1) bond lengths. There are two shorter (2.92 Å) and two longer (2.97 Å) Ba(1)-O(2) bond lengths. The Ba(1)-F(1) bond length is 2.77 Å. Both Ba(1)-F(3) bond lengths are 3.20 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to six equivalent O(2), one F(2), and three equivalent F(3) atoms. All Sr(1)-O(2) bond lengths are 2.89 Å. The Sr(1)-F(2) bond length is 2.49 Å. All Sr(1)-F(3) bond lengths are 2.43 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1), four equivalent O(2), one F(2), and two equivalent F(3) atoms. Both Sr(2)-O(1) bond lengths are 2.96 Å. There are two shorter (2.56 Å) and two longer (2.72 Å) Sr(2)-O(2) bond lengths. The Sr(2)-F(2) bond length is 2.55 Å. There is one shorter (2.43 Å) and one longer (2.46 Å) Sr(2)-F(3) bond length. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. The B(1)-O(1) bond length is 1.39 Å. Both B(1)-O(2) bond lengths are 1.39 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1), two equivalent Sr(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Sr(1), two equivalent Sr(2), and one B(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the second F site, F(2) is bonded to one Sr(1) and three equivalent Sr(2) atoms to form corner-sharing FSr4 tetrahedra. In the third F site, F(3) is bonded to two equivalent Ba(1), one Sr(1), and two equivalent Sr(2) atoms to form distorted FBa2Sr3 trigonal bipyramids that share corners with three equivalent F(2)Sr4 tetrahedra, corners with two equivalent F(3)Ba2Sr3 trigonal bipyramids, and edges with two equivalent F(3)Ba2Sr3 trigonal bipyramids.

[CIF] data_Ba3Sr4B3O9F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.899 _cell_length_b 10.899 _cell_length_c 7.080 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Sr4B3O9F5 _chemical_formula_sum 'Ba6 Sr8 B6 O18 F10' _cell_volume 728.391 _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 0.138 0.862 0.994 1.0 Ba Ba1 1 0.138 0.276 0.994 1.0 Ba Ba2 1 0.724 0.862 0.994 1.0 Ba Ba3 1 0.862 0.138 0.494 1.0 Ba Ba4 1 0.862 0.724 0.494 1.0 Ba Ba5 1 0.276 0.138 0.494 1.0 Sr Sr6 1 0.667 0.333 0.266 1.0 Sr Sr7 1 0.333 0.667 0.766 1.0 Sr Sr8 1 0.535 0.070 0.837 1.0 Sr Sr9 1 0.930 0.465 0.837 1.0 Sr Sr10 1 0.535 0.465 0.837 1.0 Sr Sr11 1 0.465 0.930 0.337 1.0 Sr Sr12 1 0.070 0.535 0.337 1.0 Sr Sr13 1 0.465 0.535 0.337 1.0 B B14 1 0.375 0.188 0.056 1.0 B B15 1 0.812 0.188 0.056 1.0 B B16 1 0.812 0.625 0.056 1.0 B B17 1 0.625 0.812 0.556 1.0 B B18 1 0.188 0.812 0.556 1.0 B B19 1 0.188 0.375 0.556 1.0 O O20 1 0.322 0.161 0.873 1.0 O O21 1 0.839 0.161 0.873 1.0 O O22 1 0.839 0.678 0.873 1.0 O O23 1 0.678 0.839 0.373 1.0 O O24 1 0.161 0.839 0.373 1.0 O O25 1 0.161 0.322 0.373 1.0 O O26 1 0.402 0.311 0.149 1.0 O O27 1 0.689 0.091 0.149 1.0 O O28 1 0.909 0.598 0.149 1.0 O O29 1 0.689 0.598 0.149 1.0 O O30 1 0.909 0.311 0.149 1.0 O O31 1 0.402 0.091 0.149 1.0 O O32 1 0.598 0.689 0.649 1.0 O O33 1 0.311 0.909 0.649 1.0 O O34 1 0.091 0.402 0.649 1.0 O O35 1 0.311 0.402 0.649 1.0 O O36 1 0.091 0.689 0.649 1.0 O O37 1 0.598 0.909 0.649 1.0 F F38 1 0.000 0.000 0.127 1.0 F F39 1 0.000 0.000 0.627 1.0 F F40 1 0.667 0.333 0.914 1.0 F F41 1 0.333 0.667 0.414 1.0 F F42 1 0.578 0.155 0.513 1.0 F F43 1 0.845 0.422 0.513 1.0 F F44 1 0.578 0.422 0.513 1.0 F F45 1 0.422 0.845 0.013 1.0 F F46 1 0.155 0.578 0.013 1.0 F F47 1 0.422 0.578 0.013 1.0 [/CIF]

Li3Sb2(PO4)3

C2/c

monoclinic

Li3Sb2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. Sb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the second P site, P(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Sb(1), and one P(1) atom to form distorted corner-sharing OLi2SbP trigonal pyramids. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(2) atom.

Li3Sb2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Both Li(1)-O(3) bond lengths are 2.28 Å. Both Li(1)-O(4) bond lengths are 2.15 Å. Both Li(1)-O(6) bond lengths are 2.23 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 1.91 Å. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.28 Å. The Li(2)-O(5) bond length is 1.95 Å. Sb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Sb(1)-O(1) bond length is 2.50 Å. The Sb(1)-O(2) bond length is 2.30 Å. The Sb(1)-O(3) bond length is 2.20 Å. The Sb(1)-O(4) bond length is 2.13 Å. The Sb(1)-O(5) bond length is 2.59 Å. The Sb(1)-O(6) bond length is 2.14 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.60 Å. In the second P site, P(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both P(2)-O(5) bond lengths are 1.53 Å. Both P(2)-O(6) bond lengths are 1.59 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Sb(1), and one P(1) atom to form distorted corner-sharing OLi2SbP trigonal pyramids. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(2) atom.

[CIF] data_Li3Sb2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.578 _cell_length_b 8.578 _cell_length_c 8.545 _cell_angle_alpha 66.279 _cell_angle_beta 66.279 _cell_angle_gamma 67.182 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Sb2(PO4)3 _chemical_formula_sum 'Li6 Sb4 P6 O24' _cell_volume 507.552 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.000 1.0 Li Li1 1 0.863 0.784 0.622 1.0 Li Li2 1 0.784 0.863 0.122 1.0 Li Li3 1 0.500 0.000 0.500 1.0 Li Li4 1 0.216 0.137 0.878 1.0 Li Li5 1 0.137 0.216 0.378 1.0 Sb Sb6 1 0.163 0.639 0.160 1.0 Sb Sb7 1 0.361 0.837 0.340 1.0 Sb Sb8 1 0.639 0.163 0.660 1.0 Sb Sb9 1 0.837 0.361 0.840 1.0 P P10 1 0.756 0.598 0.430 1.0 P P11 1 0.910 0.090 0.250 1.0 P P12 1 0.598 0.756 0.930 1.0 P P13 1 0.402 0.244 0.070 1.0 P P14 1 0.090 0.910 0.750 1.0 P P15 1 0.244 0.402 0.570 1.0 O O16 1 0.611 0.831 0.058 1.0 O O17 1 0.306 0.566 0.507 1.0 O O18 1 0.898 0.606 0.239 1.0 O O19 1 0.831 0.611 0.558 1.0 O O20 1 0.775 0.600 0.900 1.0 O O21 1 0.065 0.070 0.309 1.0 O O22 1 0.930 0.935 0.191 1.0 O O23 1 0.600 0.775 0.400 1.0 O O24 1 0.733 0.103 0.411 1.0 O O25 1 0.897 0.267 0.089 1.0 O O26 1 0.606 0.898 0.739 1.0 O O27 1 0.434 0.694 0.993 1.0 O O28 1 0.566 0.306 0.007 1.0 O O29 1 0.394 0.102 0.261 1.0 O O30 1 0.267 0.897 0.589 1.0 O O31 1 0.103 0.733 0.911 1.0 O O32 1 0.400 0.225 0.600 1.0 O O33 1 0.070 0.065 0.809 1.0 O O34 1 0.935 0.930 0.691 1.0 O O35 1 0.225 0.400 0.100 1.0 O O36 1 0.169 0.389 0.442 1.0 O O37 1 0.102 0.394 0.761 1.0 O O38 1 0.694 0.434 0.493 1.0 O O39 1 0.389 0.169 0.942 1.0 [/CIF]

Ti2Mn4Si5

Ibam

orthorhombic

Ti2Mn4Si5 crystallizes in the orthorhombic Ibam space group. Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Si(1), and four equivalent Si(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded in a 10-coordinate geometry to four equivalent Mn(1), four equivalent Mn(2), and two equivalent Si(3) atoms. In the second Si site, Si(1) is bonded in a 7-coordinate geometry to two equivalent Ti(1), one Mn(1), and four equivalent Mn(2) atoms. In the third Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Mn(2), and four equivalent Mn(1) atoms.

Ti2Mn4Si5 crystallizes in the orthorhombic Ibam space group. Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Si(1), and four equivalent Si(2) atoms. Both Ti(1)-Ti(1) bond lengths are 2.42 Å. Both Ti(1)-Si(1) bond lengths are 2.54 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Ti(1)-Si(2) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. The Mn(1)-Si(1) bond length is 2.51 Å. Both Mn(1)-Si(3) bond lengths are 2.98 Å. There are a spread of Mn(1)-Si(2) bond distances ranging from 2.45-2.66 Å. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. The Mn(2)-Si(2) bond length is 2.36 Å. Both Mn(2)-Si(3) bond lengths are 2.44 Å. There are a spread of Mn(2)-Si(1) bond distances ranging from 2.28-2.64 Å. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded in a 10-coordinate geometry to four equivalent Mn(1), four equivalent Mn(2), and two equivalent Si(3) atoms. Both Si(3)-Si(3) bond lengths are 2.42 Å. In the second Si site, Si(1) is bonded in a 7-coordinate geometry to two equivalent Ti(1), one Mn(1), and four equivalent Mn(2) atoms. In the third Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Mn(2), and four equivalent Mn(1) atoms.

[CIF] data_Ti2Mn4Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.321 _cell_length_b 9.321 _cell_length_c 9.321 _cell_angle_alpha 149.933 _cell_angle_beta 134.206 _cell_angle_gamma 55.758 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Mn4Si5 _chemical_formula_sum 'Ti4 Mn8 Si10' _cell_volume 288.917 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.688 0.438 0.750 1.0 Ti Ti1 1 0.312 0.062 0.750 1.0 Ti Ti2 1 0.312 0.562 0.250 1.0 Ti Ti3 1 0.688 0.938 0.250 1.0 Mn Mn4 1 0.286 0.655 0.630 1.0 Mn Mn5 1 0.714 0.345 0.370 1.0 Mn Mn6 1 0.975 0.845 0.130 1.0 Mn Mn7 1 0.025 0.155 0.870 1.0 Mn Mn8 1 0.683 0.937 0.746 1.0 Mn Mn9 1 0.317 0.063 0.254 1.0 Mn Mn10 1 0.809 0.563 0.246 1.0 Mn Mn11 1 0.191 0.437 0.754 1.0 Si Si12 1 0.458 0.560 0.899 1.0 Si Si13 1 0.542 0.440 0.101 1.0 Si Si14 1 0.339 0.940 0.399 1.0 Si Si15 1 0.661 0.060 0.601 1.0 Si Si16 1 0.607 0.796 0.811 1.0 Si Si17 1 0.393 0.204 0.189 1.0 Si Si18 1 0.014 0.704 0.311 1.0 Si Si19 1 0.986 0.296 0.689 1.0 Si Si20 1 0.000 0.250 0.250 1.0 Si Si21 1 0.000 0.750 0.750 1.0 [/CIF]

Th2Zn17

P6_3/mmc

hexagonal

Th2Zn17 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 18-coordinate geometry to six equivalent Zn(3) and twelve equivalent Zn(4) atoms. In the second Th site, Th(2) is bonded in a 20-coordinate geometry to two equivalent Zn(1), six equivalent Zn(2), six equivalent Zn(3), and six equivalent Zn(4) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 14-coordinate geometry to one Th(2), one Zn(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(3) atoms. In the second Zn site, Zn(2) is bonded to two equivalent Th(2), two equivalent Zn(1), four equivalent Zn(3), and four equivalent Zn(4) atoms to form ZnTh2Zn10 cuboctahedra that share corners with four equivalent Zn(2)Th2Zn10 cuboctahedra, corners with eight equivalent Zn(3)Th2Zn10 cuboctahedra, corners with ten equivalent Zn(4)Th3Zn9 cuboctahedra, edges with four equivalent Zn(3)Th2Zn10 cuboctahedra, edges with six equivalent Zn(4)Th3Zn9 cuboctahedra, faces with four equivalent Zn(4)Th3Zn9 cuboctahedra, faces with six equivalent Zn(2)Th2Zn10 cuboctahedra, and faces with eight equivalent Zn(3)Th2Zn10 cuboctahedra. In the third Zn site, Zn(3) is bonded to one Th(1), one Th(2), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(4) atoms to form distorted ZnTh2Zn10 cuboctahedra that share corners with four equivalent Zn(2)Th2Zn10 cuboctahedra, corners with eight equivalent Zn(4)Th3Zn9 cuboctahedra, corners with twelve equivalent Zn(3)Th2Zn10 cuboctahedra, an edgeedge with one Zn(3)Th2Zn10 cuboctahedra, edges with two equivalent Zn(2)Th2Zn10 cuboctahedra, edges with two equivalent Zn(4)Th3Zn9 cuboctahedra, faces with four equivalent Zn(2)Th2Zn10 cuboctahedra, faces with seven equivalent Zn(3)Th2Zn10 cuboctahedra, and faces with ten equivalent Zn(4)Th3Zn9 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to one Th(2), two equivalent Th(1), one Zn(1), two equivalent Zn(2), two equivalent Zn(4), and four equivalent Zn(3) atoms to form distorted ZnTh3Zn9 cuboctahedra that share corners with five equivalent Zn(2)Th2Zn10 cuboctahedra, corners with eight equivalent Zn(3)Th2Zn10 cuboctahedra, corners with ten equivalent Zn(4)Th3Zn9 cuboctahedra, edges with two equivalent Zn(3)Th2Zn10 cuboctahedra, edges with three equivalent Zn(2)Th2Zn10 cuboctahedra, edges with five equivalent Zn(4)Th3Zn9 cuboctahedra, faces with two equivalent Zn(2)Th2Zn10 cuboctahedra, faces with eight equivalent Zn(4)Th3Zn9 cuboctahedra, and faces with ten equivalent Zn(3)Th2Zn10 cuboctahedra.

Th2Zn17 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 18-coordinate geometry to six equivalent Zn(3) and twelve equivalent Zn(4) atoms. All Th(1)-Zn(3) bond lengths are 3.17 Å. There are six shorter (3.23 Å) and six longer (3.46 Å) Th(1)-Zn(4) bond lengths. In the second Th site, Th(2) is bonded in a 20-coordinate geometry to two equivalent Zn(1), six equivalent Zn(2), six equivalent Zn(3), and six equivalent Zn(4) atoms. Both Th(2)-Zn(1) bond lengths are 3.10 Å. All Th(2)-Zn(2) bond lengths are 3.39 Å. All Th(2)-Zn(3) bond lengths are 3.22 Å. All Th(2)-Zn(4) bond lengths are 3.32 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 14-coordinate geometry to one Th(2), one Zn(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(3) atoms. The Zn(1)-Zn(1) bond length is 2.56 Å. All Zn(1)-Zn(2) bond lengths are 2.74 Å. All Zn(1)-Zn(4) bond lengths are 2.86 Å. All Zn(1)-Zn(3) bond lengths are 2.90 Å. In the second Zn site, Zn(2) is bonded to two equivalent Th(2), two equivalent Zn(1), four equivalent Zn(3), and four equivalent Zn(4) atoms to form ZnTh2Zn10 cuboctahedra that share corners with four equivalent Zn(2)Th2Zn10 cuboctahedra, corners with eight equivalent Zn(3)Th2Zn10 cuboctahedra, corners with ten equivalent Zn(4)Th3Zn9 cuboctahedra, edges with four equivalent Zn(3)Th2Zn10 cuboctahedra, edges with six equivalent Zn(4)Th3Zn9 cuboctahedra, faces with four equivalent Zn(4)Th3Zn9 cuboctahedra, faces with six equivalent Zn(2)Th2Zn10 cuboctahedra, and faces with eight equivalent Zn(3)Th2Zn10 cuboctahedra. All Zn(2)-Zn(3) bond lengths are 2.58 Å. All Zn(2)-Zn(4) bond lengths are 2.62 Å. In the third Zn site, Zn(3) is bonded to one Th(1), one Th(2), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(4) atoms to form distorted ZnTh2Zn10 cuboctahedra that share corners with four equivalent Zn(2)Th2Zn10 cuboctahedra, corners with eight equivalent Zn(4)Th3Zn9 cuboctahedra, corners with twelve equivalent Zn(3)Th2Zn10 cuboctahedra, an edgeedge with one Zn(3)Th2Zn10 cuboctahedra, edges with two equivalent Zn(2)Th2Zn10 cuboctahedra, edges with two equivalent Zn(4)Th3Zn9 cuboctahedra, faces with four equivalent Zn(2)Th2Zn10 cuboctahedra, faces with seven equivalent Zn(3)Th2Zn10 cuboctahedra, and faces with ten equivalent Zn(4)Th3Zn9 cuboctahedra. There is one shorter (2.56 Å) and one longer (2.65 Å) Zn(3)-Zn(3) bond length. There are two shorter (2.71 Å) and two longer (2.75 Å) Zn(3)-Zn(4) bond lengths. In the fourth Zn site, Zn(4) is bonded to one Th(2), two equivalent Th(1), one Zn(1), two equivalent Zn(2), two equivalent Zn(4), and four equivalent Zn(3) atoms to form distorted ZnTh3Zn9 cuboctahedra that share corners with five equivalent Zn(2)Th2Zn10 cuboctahedra, corners with eight equivalent Zn(3)Th2Zn10 cuboctahedra, corners with ten equivalent Zn(4)Th3Zn9 cuboctahedra, edges with two equivalent Zn(3)Th2Zn10 cuboctahedra, edges with three equivalent Zn(2)Th2Zn10 cuboctahedra, edges with five equivalent Zn(4)Th3Zn9 cuboctahedra, faces with two equivalent Zn(2)Th2Zn10 cuboctahedra, faces with eight equivalent Zn(4)Th3Zn9 cuboctahedra, and faces with ten equivalent Zn(3)Th2Zn10 cuboctahedra. Both Zn(4)-Zn(4) bond lengths are 2.55 Å.

[CIF] data_Th2Zn17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.755 _cell_length_b 8.957 _cell_length_c 8.957 _cell_angle_alpha 119.996 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2Zn17 _chemical_formula_sum 'Th4 Zn34' _cell_volume 608.290 _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 Th Th0 1 0.750 0.000 1.000 1.0 Th Th1 1 0.250 1.000 0.000 1.0 Th Th2 1 0.250 0.667 0.333 1.0 Th Th3 1 0.750 0.333 0.667 1.0 Zn Zn4 1 0.604 0.667 0.333 1.0 Zn Zn5 1 0.396 0.333 0.667 1.0 Zn Zn6 1 0.104 0.333 0.667 1.0 Zn Zn7 1 0.896 0.667 0.333 1.0 Zn Zn8 1 0.500 0.500 0.000 1.0 Zn Zn9 1 0.500 0.500 0.500 1.0 Zn Zn10 1 0.500 0.000 0.500 1.0 Zn Zn11 1 0.000 0.500 0.000 1.0 Zn Zn12 1 0.000 0.500 0.500 1.0 Zn Zn13 1 0.000 0.000 0.500 1.0 Zn Zn14 1 0.750 0.670 0.044 1.0 Zn Zn15 1 0.750 0.375 0.330 1.0 Zn Zn16 1 0.750 0.956 0.626 1.0 Zn Zn17 1 0.750 0.374 0.044 1.0 Zn Zn18 1 0.750 0.956 0.330 1.0 Zn Zn19 1 0.750 0.670 0.625 1.0 Zn Zn20 1 0.250 0.330 0.956 1.0 Zn Zn21 1 0.250 0.625 0.670 1.0 Zn Zn22 1 0.250 0.044 0.374 1.0 Zn Zn23 1 0.250 0.626 0.956 1.0 Zn Zn24 1 0.250 0.044 0.670 1.0 Zn Zn25 1 0.250 0.330 0.375 1.0 Zn Zn26 1 0.480 0.837 0.674 1.0 Zn Zn27 1 0.480 0.837 0.163 1.0 Zn Zn28 1 0.480 0.326 0.163 1.0 Zn Zn29 1 0.520 0.163 0.326 1.0 Zn Zn30 1 0.520 0.163 0.837 1.0 Zn Zn31 1 0.520 0.674 0.837 1.0 Zn Zn32 1 0.980 0.163 0.326 1.0 Zn Zn33 1 0.980 0.163 0.837 1.0 Zn Zn34 1 0.980 0.674 0.837 1.0 Zn Zn35 1 0.020 0.837 0.674 1.0 Zn Zn36 1 0.020 0.837 0.163 1.0 Zn Zn37 1 0.020 0.326 0.163 1.0 [/CIF]

Er2Si4CN6

P2_1/c

monoclinic

Er2Si4CN6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one N(3), one N(4), one N(5), one N(6), and two equivalent N(2) atoms to form distorted ErN6 pentagonal pyramids that share corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(2)CN3 tetrahedra, corners with three equivalent Si(3)CN3 tetrahedra, corners with three equivalent Si(4)CN3 tetrahedra, an edgeedge with one Er(1)N6 pentagonal pyramid, and an edgeedge with one Si(2)CN3 tetrahedra. In the second Er site, Er(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(1) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one C(1), one N(1), one N(4), and one N(6) atom to form SiCN3 tetrahedra that share corners with two equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(2)CN3 tetrahedra, corners with two equivalent Si(3)CN3 tetrahedra, and corners with two equivalent Si(4)CN3 tetrahedra. In the second Si site, Si(2) is bonded to one C(1), one N(2), one N(4), and one N(5) atom to form SiCN3 tetrahedra that share corners with two equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(3)CN3 tetrahedra, corners with two equivalent Si(4)CN3 tetrahedra, and an edgeedge with one Er(1)N6 pentagonal pyramid. In the third Si site, Si(3) is bonded to one C(1), one N(1), one N(2), and one N(3) atom to form SiCN3 tetrahedra that share corners with three equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(2)CN3 tetrahedra, and corners with two equivalent Si(4)CN3 tetrahedra. In the fourth Si site, Si(4) is bonded to one C(1), one N(3), one N(5), and one N(6) atom to form SiCN3 tetrahedra that share corners with three equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(2)CN3 tetrahedra, and corners with two equivalent Si(3)CN3 tetrahedra. C(1) is bonded to one Si(1), one Si(2), one Si(3), and one Si(4) atom to form CSi4 tetrahedra that share corners with two equivalent N(1)Er2Si2 tetrahedra, corners with two equivalent N(2)Er2Si2 tetrahedra, corners with two equivalent N(3)Er2Si2 tetrahedra, and corners with two equivalent N(5)Er2Si2 trigonal pyramids. There are six inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Er(1), one Si(2), and one Si(3) atom to form distorted NEr2Si2 tetrahedra that share a cornercorner with one N(1)Er2Si2 tetrahedra, corners with two equivalent C(1)Si4 tetrahedra, corners with three equivalent N(3)Er2Si2 tetrahedra, corners with three equivalent N(5)Er2Si2 trigonal pyramids, and an edgeedge with one N(2)Er2Si2 tetrahedra. In the second N site, N(3) is bonded to one Er(1), one Er(2), one Si(3), and one Si(4) atom to form distorted NEr2Si2 tetrahedra that share corners with two equivalent C(1)Si4 tetrahedra, corners with three equivalent N(1)Er2Si2 tetrahedra, corners with three equivalent N(2)Er2Si2 tetrahedra, a cornercorner with one N(5)Er2Si2 trigonal pyramid, and an edgeedge with one N(5)Er2Si2 trigonal pyramid. In the third N site, N(4) is bonded in a 4-coordinate geometry to one Er(1), one Er(2), one Si(1), and one Si(2) atom. In the fourth N site, N(5) is bonded to one Er(1), one Er(2), one Si(2), and one Si(4) atom to form distorted NEr2Si2 trigonal pyramids that share a cornercorner with one N(3)Er2Si2 tetrahedra, corners with two equivalent C(1)Si4 tetrahedra, corners with two equivalent N(1)Er2Si2 tetrahedra, corners with three equivalent N(2)Er2Si2 tetrahedra, and an edgeedge with one N(3)Er2Si2 tetrahedra. In the fifth N site, N(6) is bonded in a distorted trigonal planar geometry to one Er(1), one Si(1), and one Si(4) atom. In the sixth N site, N(1) is bonded to two equivalent Er(2), one Si(1), and one Si(3) atom to form NEr2Si2 tetrahedra that share a cornercorner with one N(2)Er2Si2 tetrahedra, corners with two equivalent C(1)Si4 tetrahedra, corners with three equivalent N(3)Er2Si2 tetrahedra, corners with two equivalent N(5)Er2Si2 trigonal pyramids, and an edgeedge with one N(1)Er2Si2 tetrahedra.

Er2Si4CN6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one N(3), one N(4), one N(5), one N(6), and two equivalent N(2) atoms to form distorted ErN6 pentagonal pyramids that share corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(2)CN3 tetrahedra, corners with three equivalent Si(3)CN3 tetrahedra, corners with three equivalent Si(4)CN3 tetrahedra, an edgeedge with one Er(1)N6 pentagonal pyramid, and an edgeedge with one Si(2)CN3 tetrahedra. The Er(1)-N(3) bond length is 2.37 Å. The Er(1)-N(4) bond length is 2.60 Å. The Er(1)-N(5) bond length is 2.32 Å. The Er(1)-N(6) bond length is 2.32 Å. There is one shorter (2.35 Å) and one longer (2.51 Å) Er(1)-N(2) bond length. In the second Er site, Er(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(1) atoms. The Er(2)-N(3) bond length is 2.40 Å. The Er(2)-N(4) bond length is 2.31 Å. The Er(2)-N(5) bond length is 2.56 Å. Both Er(2)-N(1) bond lengths are 2.35 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one C(1), one N(1), one N(4), and one N(6) atom to form SiCN3 tetrahedra that share corners with two equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(2)CN3 tetrahedra, corners with two equivalent Si(3)CN3 tetrahedra, and corners with two equivalent Si(4)CN3 tetrahedra. The Si(1)-C(1) bond length is 1.91 Å. The Si(1)-N(1) bond length is 1.76 Å. The Si(1)-N(4) bond length is 1.77 Å. The Si(1)-N(6) bond length is 1.74 Å. In the second Si site, Si(2) is bonded to one C(1), one N(2), one N(4), and one N(5) atom to form SiCN3 tetrahedra that share corners with two equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(3)CN3 tetrahedra, corners with two equivalent Si(4)CN3 tetrahedra, and an edgeedge with one Er(1)N6 pentagonal pyramid. The Si(2)-C(1) bond length is 1.90 Å. The Si(2)-N(2) bond length is 1.77 Å. The Si(2)-N(4) bond length is 1.76 Å. The Si(2)-N(5) bond length is 1.75 Å. In the third Si site, Si(3) is bonded to one C(1), one N(1), one N(2), and one N(3) atom to form SiCN3 tetrahedra that share corners with three equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(2)CN3 tetrahedra, and corners with two equivalent Si(4)CN3 tetrahedra. The Si(3)-C(1) bond length is 1.87 Å. The Si(3)-N(1) bond length is 1.75 Å. The Si(3)-N(2) bond length is 1.76 Å. The Si(3)-N(3) bond length is 1.75 Å. In the fourth Si site, Si(4) is bonded to one C(1), one N(3), one N(5), and one N(6) atom to form SiCN3 tetrahedra that share corners with three equivalent Er(1)N6 pentagonal pyramids, corners with two equivalent Si(1)CN3 tetrahedra, corners with two equivalent Si(2)CN3 tetrahedra, and corners with two equivalent Si(3)CN3 tetrahedra. The Si(4)-C(1) bond length is 1.90 Å. The Si(4)-N(3) bond length is 1.76 Å. The Si(4)-N(5) bond length is 1.74 Å. The Si(4)-N(6) bond length is 1.73 Å. C(1) is bonded to one Si(1), one Si(2), one Si(3), and one Si(4) atom to form CSi4 tetrahedra that share corners with two equivalent N(1)Er2Si2 tetrahedra, corners with two equivalent N(2)Er2Si2 tetrahedra, corners with two equivalent N(3)Er2Si2 tetrahedra, and corners with two equivalent N(5)Er2Si2 trigonal pyramids. There are six inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Er(1), one Si(2), and one Si(3) atom to form distorted NEr2Si2 tetrahedra that share a cornercorner with one N(1)Er2Si2 tetrahedra, corners with two equivalent C(1)Si4 tetrahedra, corners with three equivalent N(3)Er2Si2 tetrahedra, corners with three equivalent N(5)Er2Si2 trigonal pyramids, and an edgeedge with one N(2)Er2Si2 tetrahedra. In the second N site, N(3) is bonded to one Er(1), one Er(2), one Si(3), and one Si(4) atom to form distorted NEr2Si2 tetrahedra that share corners with two equivalent C(1)Si4 tetrahedra, corners with three equivalent N(1)Er2Si2 tetrahedra, corners with three equivalent N(2)Er2Si2 tetrahedra, a cornercorner with one N(5)Er2Si2 trigonal pyramid, and an edgeedge with one N(5)Er2Si2 trigonal pyramid. In the third N site, N(4) is bonded in a 4-coordinate geometry to one Er(1), one Er(2), one Si(1), and one Si(2) atom. In the fourth N site, N(5) is bonded to one Er(1), one Er(2), one Si(2), and one Si(4) atom to form distorted NEr2Si2 trigonal pyramids that share a cornercorner with one N(3)Er2Si2 tetrahedra, corners with two equivalent C(1)Si4 tetrahedra, corners with two equivalent N(1)Er2Si2 tetrahedra, corners with three equivalent N(2)Er2Si2 tetrahedra, and an edgeedge with one N(3)Er2Si2 tetrahedra. In the fifth N site, N(6) is bonded in a distorted trigonal planar geometry to one Er(1), one Si(1), and one Si(4) atom. In the sixth N site, N(1) is bonded to two equivalent Er(2), one Si(1), and one Si(3) atom to form NEr2Si2 tetrahedra that share a cornercorner with one N(2)Er2Si2 tetrahedra, corners with two equivalent C(1)Si4 tetrahedra, corners with three equivalent N(3)Er2Si2 tetrahedra, corners with two equivalent N(5)Er2Si2 trigonal pyramids, and an edgeedge with one N(1)Er2Si2 tetrahedra.

[CIF] data_Er2Si4CN6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.939 _cell_length_b 5.938 _cell_length_c 11.897 _cell_angle_alpha 60.436 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Si4CN6 _chemical_formula_sum 'Er8 Si16 C4 N24' _cell_volume 610.721 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.087 0.341 0.918 1.0 Er Er1 1 0.913 0.659 0.082 1.0 Er Er2 1 0.587 0.659 0.582 1.0 Er Er3 1 0.413 0.341 0.418 1.0 Er Er4 1 0.934 0.669 0.595 1.0 Er Er5 1 0.066 0.331 0.405 1.0 Er Er6 1 0.434 0.331 0.905 1.0 Er Er7 1 0.566 0.669 0.095 1.0 Si Si8 1 0.287 0.835 0.920 1.0 Si Si9 1 0.713 0.165 0.080 1.0 Si Si10 1 0.787 0.165 0.580 1.0 Si Si11 1 0.213 0.835 0.420 1.0 Si Si12 1 0.272 0.323 0.659 1.0 Si Si13 1 0.728 0.677 0.341 1.0 Si Si14 1 0.772 0.677 0.841 1.0 Si Si15 1 0.228 0.323 0.159 1.0 Si Si16 1 0.020 0.995 0.749 1.0 Si Si17 1 0.980 0.005 0.251 1.0 Si Si18 1 0.520 0.005 0.751 1.0 Si Si19 1 0.480 0.995 0.249 1.0 Si Si20 1 0.295 0.798 0.677 1.0 Si Si21 1 0.705 0.202 0.323 1.0 Si Si22 1 0.795 0.202 0.823 1.0 Si Si23 1 0.205 0.798 0.177 1.0 C C24 1 0.208 0.977 0.752 1.0 C C25 1 0.792 0.023 0.248 1.0 C C26 1 0.708 0.023 0.748 1.0 C C27 1 0.292 0.977 0.252 1.0 N N28 1 0.455 0.942 0.900 1.0 N N29 1 0.545 0.058 0.100 1.0 N N30 1 0.955 0.058 0.600 1.0 N N31 1 0.045 0.942 0.400 1.0 N N32 1 0.447 0.301 0.637 1.0 N N33 1 0.553 0.699 0.363 1.0 N N34 1 0.947 0.699 0.863 1.0 N N35 1 0.053 0.301 0.137 1.0 N N36 1 0.465 0.756 0.724 1.0 N N37 1 0.535 0.244 0.276 1.0 N N38 1 0.965 0.244 0.776 1.0 N N39 1 0.035 0.756 0.224 1.0 N N40 1 0.209 0.494 0.500 1.0 N N41 1 0.791 0.506 0.500 1.0 N N42 1 0.709 0.506 1.000 1.0 N N43 1 0.291 0.494 0.000 1.0 N N44 1 0.236 0.481 0.747 1.0 N N45 1 0.764 0.519 0.253 1.0 N N46 1 0.736 0.519 0.753 1.0 N N47 1 0.264 0.481 0.247 1.0 N N48 1 0.291 0.959 0.509 1.0 N N49 1 0.709 0.041 0.491 1.0 N N50 1 0.791 0.041 0.991 1.0 N N51 1 0.209 0.959 0.009 1.0 [/CIF]

Rb2Al2B2O7

P2_1/c

monoclinic

Rb2Al2B2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(1), one O(7), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Rb site, Rb(2) is bonded in a 5-coordinate geometry to one O(1), one O(6), one O(7), and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing AlO4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), one Al(1), and one B(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), one Al(2), and one B(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Al(2), and one B(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1), one Al(1), and one B(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(2), one Al(1), and one Al(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1), one Al(2), and one B(1) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Al(1), and one B(2) atom.

Rb2Al2B2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(1), one O(7), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The Rb(1)-O(1) bond length is 3.45 Å. The Rb(1)-O(7) bond length is 2.84 Å. There is one shorter (3.01 Å) and one longer (3.10 Å) Rb(1)-O(2) bond length. Both Rb(1)-O(3) bond lengths are 3.16 Å. There is one shorter (2.99 Å) and one longer (3.11 Å) Rb(1)-O(5) bond length. In the second Rb site, Rb(2) is bonded in a 5-coordinate geometry to one O(1), one O(6), one O(7), and two equivalent O(4) atoms. The Rb(2)-O(1) bond length is 2.96 Å. The Rb(2)-O(6) bond length is 3.15 Å. The Rb(2)-O(7) bond length is 3.10 Å. There is one shorter (3.04 Å) and one longer (3.06 Å) Rb(2)-O(4) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing AlO4 tetrahedra. The Al(1)-O(3) bond length is 1.78 Å. The Al(1)-O(4) bond length is 1.74 Å. The Al(1)-O(6) bond length is 1.77 Å. The Al(1)-O(7) bond length is 1.77 Å. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing AlO4 tetrahedra. The Al(2)-O(1) bond length is 1.78 Å. The Al(2)-O(2) bond length is 1.78 Å. The Al(2)-O(4) bond length is 1.74 Å. The Al(2)-O(5) bond length is 1.77 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(5) bond length is 1.38 Å. The B(1)-O(7) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(2)-O(2) bond length is 1.39 Å. The B(2)-O(3) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.38 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), one Al(1), and one B(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), one Al(2), and one B(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Al(2), and one B(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1), one Al(1), and one B(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(2), one Al(1), and one Al(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(1), one Al(2), and one B(1) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Al(1), and one B(2) atom.

[CIF] data_Rb2Al2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.667 _cell_length_b 9.010 _cell_length_c 12.076 _cell_angle_alpha 75.935 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Al2B2O7 _chemical_formula_sum 'Rb8 Al8 B8 O28' _cell_volume 809.219 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.360 0.965 0.128 1.0 Rb Rb1 1 0.860 0.035 0.372 1.0 Rb Rb2 1 0.867 0.543 0.853 1.0 Rb Rb3 1 0.367 0.457 0.647 1.0 Rb Rb4 1 0.633 0.543 0.353 1.0 Rb Rb5 1 0.640 0.035 0.872 1.0 Rb Rb6 1 0.140 0.965 0.628 1.0 Rb Rb7 1 0.133 0.457 0.147 1.0 Al Al8 1 0.877 0.342 0.622 1.0 Al Al9 1 0.623 0.342 0.122 1.0 Al Al10 1 0.377 0.658 0.878 1.0 Al Al11 1 0.583 0.815 0.634 1.0 Al Al12 1 0.417 0.185 0.366 1.0 Al Al13 1 0.083 0.185 0.866 1.0 Al Al14 1 0.917 0.815 0.134 1.0 Al Al15 1 0.123 0.658 0.378 1.0 B B16 1 0.411 0.844 0.412 1.0 B B17 1 0.116 0.319 0.438 1.0 B B18 1 0.589 0.156 0.588 1.0 B B19 1 0.616 0.681 0.062 1.0 B B20 1 0.089 0.844 0.912 1.0 B B21 1 0.384 0.319 0.938 1.0 B B22 1 0.884 0.681 0.562 1.0 B B23 1 0.911 0.156 0.088 1.0 O O24 1 0.539 0.229 0.479 1.0 O O25 1 0.808 0.797 0.604 1.0 O O26 1 0.969 0.282 0.505 1.0 O O27 1 0.019 0.308 0.738 1.0 O O28 1 0.469 0.718 0.995 1.0 O O29 1 0.542 0.006 0.639 1.0 O O30 1 0.812 0.537 0.589 1.0 O O31 1 0.458 0.994 0.361 1.0 O O32 1 0.308 0.203 0.896 1.0 O O33 1 0.039 0.771 0.021 1.0 O O34 1 0.461 0.771 0.521 1.0 O O35 1 0.312 0.463 0.911 1.0 O O36 1 0.688 0.537 0.089 1.0 O O37 1 0.180 0.763 0.847 1.0 O O38 1 0.320 0.763 0.347 1.0 O O39 1 0.519 0.692 0.762 1.0 O O40 1 0.958 0.006 0.139 1.0 O O41 1 0.188 0.463 0.411 1.0 O O42 1 0.192 0.203 0.396 1.0 O O43 1 0.680 0.237 0.653 1.0 O O44 1 0.042 0.994 0.861 1.0 O O45 1 0.031 0.718 0.495 1.0 O O46 1 0.961 0.229 0.979 1.0 O O47 1 0.692 0.797 0.104 1.0 O O48 1 0.820 0.237 0.153 1.0 O O49 1 0.531 0.282 0.005 1.0 O O50 1 0.481 0.308 0.238 1.0 O O51 1 0.981 0.692 0.262 1.0 [/CIF]

CaFeO2Cl

P1

triclinic

CaFeO2Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), two equivalent O(3), and one Cl(2) atom to form distorted CaClO3 tetrahedra that share corners with two equivalent Ca(1)ClO3 tetrahedra and corners with four equivalent Fe(2)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent O(4), one Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent Cl(1) atoms. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with four equivalent Ca(1)ClO3 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(2) and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ca(2) atoms.

CaFeO2Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), two equivalent O(3), and one Cl(2) atom to form distorted CaClO3 tetrahedra that share corners with two equivalent Ca(1)ClO3 tetrahedra and corners with four equivalent Fe(2)O4 tetrahedra. The Ca(1)-O(2) bond length is 2.23 Å. Both Ca(1)-O(3) bond lengths are 2.19 Å. The Ca(1)-Cl(2) bond length is 2.86 Å. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent O(4), one Cl(1), and two equivalent Cl(2) atoms. There is one shorter (2.21 Å) and one longer (2.23 Å) Ca(2)-O(4) bond length. The Ca(2)-Cl(1) bond length is 2.89 Å. There is one shorter (2.78 Å) and one longer (2.92 Å) Ca(2)-Cl(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent Cl(1) atoms. The Fe(1)-O(1) bond length is 1.77 Å. The Fe(1)-O(4) bond length is 1.85 Å. There is one shorter (2.43 Å) and one longer (2.52 Å) Fe(1)-Cl(1) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with four equivalent Ca(1)ClO3 tetrahedra. The Fe(2)-O(1) bond length is 1.91 Å. The Fe(2)-O(3) bond length is 1.91 Å. Both Fe(2)-O(2) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(2) and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ca(2) atoms.

[CIF] data_CaFeClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.624 _cell_length_b 4.142 _cell_length_c 12.633 _cell_angle_alpha 86.541 _cell_angle_beta 82.132 _cell_angle_gamma 88.692 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeClO2 _chemical_formula_sum 'Ca2 Fe2 Cl2 O4' _cell_volume 187.479 _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 0.631 0.399 0.845 1.0 Ca Ca1 1 0.221 0.801 0.486 1.0 Fe Fe2 1 0.730 0.071 0.261 1.0 Fe Fe3 1 0.059 0.859 0.004 1.0 Cl Cl4 1 0.352 0.564 0.273 1.0 Cl Cl5 1 0.699 0.423 0.617 1.0 O O6 1 0.984 0.095 0.131 1.0 O O7 1 0.570 0.685 0.991 1.0 O O8 1 0.126 0.107 0.871 1.0 O O9 1 0.757 0.007 0.406 1.0 [/CIF]

LiFeOF2

Cmcm

orthorhombic

LiFeOF2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids and edges with six equivalent Li(1)F6 octahedra. Fe(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form FeO3F2 trigonal bipyramids that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe tetrahedra.

LiFeOF2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)O3F2 trigonal bipyramids and edges with six equivalent Li(1)F6 octahedra. There are two shorter (2.16 Å) and four longer (2.17 Å) Li(1)-F(1) bond lengths. Fe(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form FeO3F2 trigonal bipyramids that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Fe(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 62-63°. There is one shorter (1.89 Å) and two longer (1.93 Å) Fe(1)-O(1) bond lengths. Both Fe(1)-F(1) bond lengths are 1.98 Å. O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe tetrahedra.

[CIF] data_LiFeOF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.318 _cell_length_b 3.318 _cell_length_c 11.954 _cell_angle_alpha 90.001 _cell_angle_beta 90.000 _cell_angle_gamma 60.189 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeOF2 _chemical_formula_sum 'Li2 Fe2 O2 F4' _cell_volume 114.188 _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 F F0 1 0.333 0.333 0.584 1.0 F F1 1 0.333 0.333 0.916 1.0 F F2 1 0.667 0.667 0.416 1.0 F F3 1 0.667 0.667 0.084 1.0 Fe Fe4 1 0.331 0.331 0.750 1.0 Fe Fe5 1 0.669 0.669 0.250 1.0 Li Li6 1 1.000 1.000 0.000 1.0 Li Li7 1 1.000 0.000 0.500 1.0 O O8 1 0.998 0.998 0.250 1.0 O O9 1 0.001 0.002 0.750 1.0 [/CIF]

Mg5Si9

P1

triclinic

Mg5Si9 crystallizes in the triclinic P1 space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to one Mg(3), one Mg(6), one Mg(8), one Si(10), one Si(11), one Si(14), one Si(15), one Si(17), one Si(2), one Si(4), one Si(6), and one Si(8) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(10), one Si(13), one Si(17), one Si(18), one Si(3), and one Si(7) atom. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Mg(1), one Si(10), one Si(14), one Si(17), one Si(18), and one Si(3) atom. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one Si(13), one Si(17), one Si(18), one Si(3), and one Si(5) atom. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(10), one Si(14), one Si(17), one Si(18), one Si(3), one Si(7), and one Si(8) atom. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Mg(1), one Si(10), one Si(13), one Si(17), one Si(18), and one Si(3) atom. In the seventh Mg site, Mg(7) is bonded in a 7-coordinate geometry to one Si(1), one Si(12), one Si(13), one Si(15), one Si(16), one Si(5), and one Si(9) atom. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to one Mg(1), one Si(11), one Si(12), one Si(14), one Si(15), one Si(16), one Si(2), one Si(4), one Si(6), and one Si(8) atom. In the ninth Mg site, Mg(9) is bonded in a 6-coordinate geometry to one Si(12), one Si(13), one Si(15), one Si(16), one Si(3), one Si(5), one Si(7), and one Si(9) atom. In the tenth Mg site, Mg(10) is bonded in a 5-coordinate geometry to one Si(12), one Si(15), one Si(16), one Si(6), and one Si(8) atom. There are eighteen inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one Mg(7), one Si(12), one Si(13), one Si(16), and one Si(5) atom. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(8), one Si(11), one Si(14), one Si(15), and one Si(16) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(9), one Si(13), and one Si(9) atom. In the fourth Si site, Si(4) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(8), one Si(10), one Si(11), one Si(14), and one Si(17) atom. In the fifth Si site, Si(5) is bonded in a 6-coordinate geometry to one Mg(4), one Mg(7), one Mg(9), one Si(1), one Si(18), and one Si(7) atom. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(10), one Mg(8), one Si(10), one Si(11), one Si(15), and one Si(8) atom. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(5), one Mg(9), one Si(13), one Si(18), one Si(5), and one Si(9) atom. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(10), one Mg(5), one Mg(8), one Si(14), one Si(17), and one Si(6) atom. In the ninth Si site, Si(9) is bonded in a 6-coordinate geometry to one Mg(7), one Mg(9), one Si(12), one Si(16), one Si(3), and one Si(7) atom. In the tenth Si site, Si(10) is bonded in a distorted pentagonal bipyramidal geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(5), one Mg(6), one Si(4), and one Si(6) atom. In the eleventh Si site, Si(11) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(8), one Si(12), one Si(2), one Si(4), and one Si(6) atom. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(7), one Mg(8), one Mg(9), one Si(1), one Si(11), and one Si(9) atom. In the thirteenth Si site, Si(13) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(4), one Mg(6), one Mg(7), one Mg(9), one Si(1), one Si(3), and one Si(7) atom. In the fourteenth Si site, Si(14) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(3), one Mg(5), one Mg(8), one Si(2), one Si(4), and one Si(8) atom. In the fifteenth Si site, Si(15) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(10), one Mg(7), one Mg(8), one Mg(9), one Si(2), and one Si(6) atom. In the sixteenth Si site, Si(16) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(7), one Mg(8), one Mg(9), one Si(1), one Si(2), and one Si(9) atom. In the seventeenth Si site, Si(17) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(4), and one Si(8) atom. In the eighteenth Si site, Si(18) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(5), and one Si(7) atom.

Mg5Si9 crystallizes in the triclinic P1 space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to one Mg(3), one Mg(6), one Mg(8), one Si(10), one Si(11), one Si(14), one Si(15), one Si(17), one Si(2), one Si(4), one Si(6), and one Si(8) atom. The Mg(1)-Mg(3) bond length is 3.19 Å. The Mg(1)-Mg(6) bond length is 3.25 Å. The Mg(1)-Mg(8) bond length is 3.28 Å. The Mg(1)-Si(10) bond length is 2.93 Å. The Mg(1)-Si(11) bond length is 2.77 Å. The Mg(1)-Si(14) bond length is 3.11 Å. The Mg(1)-Si(15) bond length is 3.16 Å. The Mg(1)-Si(17) bond length is 2.88 Å. The Mg(1)-Si(2) bond length is 3.12 Å. The Mg(1)-Si(4) bond length is 3.20 Å. The Mg(1)-Si(6) bond length is 3.13 Å. The Mg(1)-Si(8) bond length is 2.88 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(10), one Si(13), one Si(17), one Si(18), one Si(3), and one Si(7) atom. The Mg(2)-Si(10) bond length is 2.90 Å. The Mg(2)-Si(13) bond length is 2.91 Å. The Mg(2)-Si(17) bond length is 3.10 Å. The Mg(2)-Si(18) bond length is 2.72 Å. The Mg(2)-Si(3) bond length is 2.84 Å. The Mg(2)-Si(7) bond length is 2.91 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Mg(1), one Si(10), one Si(14), one Si(17), one Si(18), and one Si(3) atom. The Mg(3)-Si(10) bond length is 2.80 Å. The Mg(3)-Si(14) bond length is 3.01 Å. The Mg(3)-Si(17) bond length is 2.77 Å. The Mg(3)-Si(18) bond length is 2.62 Å. The Mg(3)-Si(3) bond length is 2.94 Å. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one Si(13), one Si(17), one Si(18), one Si(3), and one Si(5) atom. The Mg(4)-Si(13) bond length is 2.96 Å. The Mg(4)-Si(17) bond length is 3.16 Å. The Mg(4)-Si(18) bond length is 2.99 Å. The Mg(4)-Si(3) bond length is 2.71 Å. The Mg(4)-Si(5) bond length is 2.89 Å. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(10), one Si(14), one Si(17), one Si(18), one Si(3), one Si(7), and one Si(8) atom. The Mg(5)-Si(10) bond length is 2.74 Å. The Mg(5)-Si(14) bond length is 3.01 Å. The Mg(5)-Si(17) bond length is 2.75 Å. The Mg(5)-Si(18) bond length is 2.75 Å. The Mg(5)-Si(3) bond length is 3.22 Å. The Mg(5)-Si(7) bond length is 3.02 Å. The Mg(5)-Si(8) bond length is 2.97 Å. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Mg(1), one Si(10), one Si(13), one Si(17), one Si(18), and one Si(3) atom. The Mg(6)-Si(10) bond length is 2.69 Å. The Mg(6)-Si(13) bond length is 2.72 Å. The Mg(6)-Si(17) bond length is 2.67 Å. The Mg(6)-Si(18) bond length is 2.64 Å. The Mg(6)-Si(3) bond length is 3.04 Å. In the seventh Mg site, Mg(7) is bonded in a 7-coordinate geometry to one Si(1), one Si(12), one Si(13), one Si(15), one Si(16), one Si(5), and one Si(9) atom. The Mg(7)-Si(1) bond length is 2.98 Å. The Mg(7)-Si(12) bond length is 2.74 Å. The Mg(7)-Si(13) bond length is 2.78 Å. The Mg(7)-Si(15) bond length is 3.07 Å. The Mg(7)-Si(16) bond length is 2.85 Å. The Mg(7)-Si(5) bond length is 3.01 Å. The Mg(7)-Si(9) bond length is 2.82 Å. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to one Mg(1), one Si(11), one Si(12), one Si(14), one Si(15), one Si(16), one Si(2), one Si(4), one Si(6), and one Si(8) atom. The Mg(8)-Si(11) bond length is 2.90 Å. The Mg(8)-Si(12) bond length is 3.18 Å. The Mg(8)-Si(14) bond length is 3.05 Å. The Mg(8)-Si(15) bond length is 2.77 Å. The Mg(8)-Si(16) bond length is 2.79 Å. The Mg(8)-Si(2) bond length is 3.06 Å. The Mg(8)-Si(4) bond length is 2.97 Å. The Mg(8)-Si(6) bond length is 3.21 Å. The Mg(8)-Si(8) bond length is 2.79 Å. In the ninth Mg site, Mg(9) is bonded in a 6-coordinate geometry to one Si(12), one Si(13), one Si(15), one Si(16), one Si(3), one Si(5), one Si(7), and one Si(9) atom. The Mg(9)-Si(12) bond length is 3.22 Å. The Mg(9)-Si(13) bond length is 2.83 Å. The Mg(9)-Si(15) bond length is 2.73 Å. The Mg(9)-Si(16) bond length is 2.84 Å. The Mg(9)-Si(3) bond length is 3.09 Å. The Mg(9)-Si(5) bond length is 2.77 Å. The Mg(9)-Si(7) bond length is 2.94 Å. The Mg(9)-Si(9) bond length is 2.83 Å. In the tenth Mg site, Mg(10) is bonded in a 5-coordinate geometry to one Si(12), one Si(15), one Si(16), one Si(6), and one Si(8) atom. The Mg(10)-Si(12) bond length is 2.73 Å. The Mg(10)-Si(15) bond length is 2.77 Å. The Mg(10)-Si(16) bond length is 3.10 Å. The Mg(10)-Si(6) bond length is 2.91 Å. The Mg(10)-Si(8) bond length is 2.77 Å. There are eighteen inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one Mg(7), one Si(12), one Si(13), one Si(16), and one Si(5) atom. The Si(1)-Si(12) bond length is 2.37 Å. The Si(1)-Si(13) bond length is 2.50 Å. The Si(1)-Si(16) bond length is 2.44 Å. The Si(1)-Si(5) bond length is 2.43 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(8), one Si(11), one Si(14), one Si(15), and one Si(16) atom. The Si(2)-Si(11) bond length is 2.47 Å. The Si(2)-Si(14) bond length is 2.38 Å. The Si(2)-Si(15) bond length is 2.35 Å. The Si(2)-Si(16) bond length is 2.41 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(9), one Si(13), and one Si(9) atom. The Si(3)-Si(13) bond length is 2.55 Å. The Si(3)-Si(9) bond length is 2.40 Å. In the fourth Si site, Si(4) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(8), one Si(10), one Si(11), one Si(14), and one Si(17) atom. The Si(4)-Si(10) bond length is 2.41 Å. The Si(4)-Si(11) bond length is 2.53 Å. The Si(4)-Si(14) bond length is 2.40 Å. The Si(4)-Si(17) bond length is 2.38 Å. In the fifth Si site, Si(5) is bonded in a 6-coordinate geometry to one Mg(4), one Mg(7), one Mg(9), one Si(1), one Si(18), and one Si(7) atom. The Si(5)-Si(18) bond length is 2.38 Å. The Si(5)-Si(7) bond length is 2.49 Å. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(10), one Mg(8), one Si(10), one Si(11), one Si(15), and one Si(8) atom. The Si(6)-Si(10) bond length is 2.40 Å. The Si(6)-Si(11) bond length is 2.37 Å. The Si(6)-Si(15) bond length is 2.39 Å. The Si(6)-Si(8) bond length is 2.44 Å. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(5), one Mg(9), one Si(13), one Si(18), one Si(5), and one Si(9) atom. The Si(7)-Si(13) bond length is 2.52 Å. The Si(7)-Si(18) bond length is 2.66 Å. The Si(7)-Si(9) bond length is 2.55 Å. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(10), one Mg(5), one Mg(8), one Si(14), one Si(17), and one Si(6) atom. The Si(8)-Si(14) bond length is 2.44 Å. The Si(8)-Si(17) bond length is 2.43 Å. In the ninth Si site, Si(9) is bonded in a 6-coordinate geometry to one Mg(7), one Mg(9), one Si(12), one Si(16), one Si(3), and one Si(7) atom. The Si(9)-Si(12) bond length is 2.44 Å. The Si(9)-Si(16) bond length is 2.41 Å. In the tenth Si site, Si(10) is bonded in a distorted pentagonal bipyramidal geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(5), one Mg(6), one Si(4), and one Si(6) atom. In the eleventh Si site, Si(11) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(8), one Si(12), one Si(2), one Si(4), and one Si(6) atom. The Si(11)-Si(12) bond length is 2.36 Å. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(7), one Mg(8), one Mg(9), one Si(1), one Si(11), and one Si(9) atom. In the thirteenth Si site, Si(13) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(4), one Mg(6), one Mg(7), one Mg(9), one Si(1), one Si(3), and one Si(7) atom. In the fourteenth Si site, Si(14) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(3), one Mg(5), one Mg(8), one Si(2), one Si(4), and one Si(8) atom. In the fifteenth Si site, Si(15) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(10), one Mg(7), one Mg(8), one Mg(9), one Si(2), and one Si(6) atom. In the sixteenth Si site, Si(16) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(7), one Mg(8), one Mg(9), one Si(1), one Si(2), and one Si(9) atom. In the seventeenth Si site, Si(17) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(4), and one Si(8) atom. In the eighteenth Si site, Si(18) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(5), and one Si(7) atom.

[CIF] data_Mg5Si9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.748 _cell_length_b 7.184 _cell_length_c 12.348 _cell_angle_alpha 87.715 _cell_angle_beta 100.130 _cell_angle_gamma 114.947 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Si9 _chemical_formula_sum 'Mg10 Si18' _cell_volume 533.916 _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 0.478 0.991 0.277 1.0 Mg Mg1 1 0.238 0.054 0.567 1.0 Mg Mg2 1 0.515 0.695 0.471 1.0 Mg Mg3 1 0.641 0.428 0.666 1.0 Mg Mg4 1 0.961 0.631 0.473 1.0 Mg Mg5 1 0.777 0.157 0.519 1.0 Mg Mg6 1 0.466 0.120 0.880 1.0 Mg Mg7 1 0.831 0.203 0.108 1.0 Mg Mg8 1 0.613 0.718 0.866 1.0 Mg Mg9 1 0.455 0.409 0.057 1.0 Si Si10 1 0.930 0.242 0.844 1.0 Si Si11 1 0.145 0.657 0.099 1.0 Si Si12 1 0.862 0.843 0.669 1.0 Si Si13 1 0.171 0.221 0.300 1.0 Si Si14 1 0.257 0.380 0.757 1.0 Si Si15 1 0.740 0.760 0.206 1.0 Si Si16 1 0.239 0.710 0.700 1.0 Si Si17 1 0.732 0.424 0.254 1.0 Si Si18 1 0.046 0.784 0.842 1.0 Si Si19 1 0.884 0.952 0.379 1.0 Si Si20 1 0.083 0.957 0.148 1.0 Si Si21 1 0.098 0.065 0.965 1.0 Si Si22 1 0.611 0.009 0.706 1.0 Si Si23 1 0.133 0.538 0.282 1.0 Si Si24 1 0.500 0.810 0.052 1.0 Si Si25 1 0.858 0.486 0.944 1.0 Si Si26 1 0.534 0.338 0.408 1.0 Si Si27 1 0.201 0.417 0.563 1.0 [/CIF]

Ba3SrTa2O9

P6_3/m

hexagonal

Ba3SrTa2O9 is Krennerite-derived structured and crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Sr(1) is bonded to six equivalent O(2) atoms to form SrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with three equivalent Sr(1)O6 octahedra and a faceface with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), and one Ta(1) atom.

Ba3SrTa2O9 is Krennerite-derived structured and crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.78 Å. All Ba(1)-O(2) bond lengths are 3.02 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Ba(2)-O(1) bond lengths are 2.86 Å. All Ba(2)-O(2) bond lengths are 2.69 Å. Sr(1) is bonded to six equivalent O(2) atoms to form SrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr(1)-O(2) bond lengths are 2.44 Å. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TaO6 octahedra that share corners with three equivalent Sr(1)O6 octahedra and a faceface with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Ta(1)-O(1) bond lengths are 2.14 Å. All Ta(1)-O(2) bond lengths are 1.89 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), and one Ta(1) atom.

[CIF] data_Ba3SrTa2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.095 _cell_length_b 6.095 _cell_length_c 15.392 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3SrTa2O9 _chemical_formula_sum 'Ba6 Sr2 Ta4 O18' _cell_volume 495.205 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.250 1.0 Ba Ba1 1 0.000 0.000 0.750 1.0 Ba Ba2 1 0.333 0.667 0.118 1.0 Ba Ba3 1 0.667 0.333 0.618 1.0 Ba Ba4 1 0.667 0.333 0.882 1.0 Ba Ba5 1 0.333 0.667 0.382 1.0 Sr Sr6 1 0.000 0.000 0.000 1.0 Sr Sr7 1 0.000 0.000 0.500 1.0 Ta Ta8 1 0.333 0.667 0.846 1.0 Ta Ta9 1 0.667 0.333 0.346 1.0 Ta Ta10 1 0.667 0.333 0.154 1.0 Ta Ta11 1 0.333 0.667 0.654 1.0 O O12 1 0.569 0.045 0.250 1.0 O O13 1 0.524 0.569 0.750 1.0 O O14 1 0.045 0.476 0.750 1.0 O O15 1 0.955 0.524 0.250 1.0 O O16 1 0.476 0.431 0.250 1.0 O O17 1 0.431 0.955 0.750 1.0 O O18 1 0.761 0.644 0.098 1.0 O O19 1 0.117 0.761 0.598 1.0 O O20 1 0.644 0.883 0.598 1.0 O O21 1 0.356 0.117 0.098 1.0 O O22 1 0.883 0.239 0.098 1.0 O O23 1 0.239 0.356 0.598 1.0 O O24 1 0.239 0.356 0.902 1.0 O O25 1 0.883 0.239 0.402 1.0 O O26 1 0.356 0.117 0.402 1.0 O O27 1 0.644 0.883 0.902 1.0 O O28 1 0.117 0.761 0.902 1.0 O O29 1 0.761 0.644 0.402 1.0 [/CIF]

Cr(FeAs3)2

P2/m

monoclinic

Cr(FeAs3)2 crystallizes in the monoclinic P2/m space group. Cr(1) is bonded to one As(1), one As(2), two equivalent As(4), and two equivalent As(5) atoms to form CrAs6 octahedra that share corners with four equivalent Fe(2)As6 octahedra, corners with four equivalent Fe(3)As6 octahedra, and edges with two equivalent Cr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(3) and four equivalent As(6) atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Fe site, Fe(2) is bonded to one As(4), one As(6), two equivalent As(1), and two equivalent As(3) atoms to form FeAs6 octahedra that share corners with four equivalent Cr(1)As6 octahedra, corners with four equivalent Fe(1)As6 octahedra, and edges with two equivalent Fe(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the third Fe site, Fe(3) is bonded to two equivalent As(5) and four equivalent As(2) atoms to form FeAs6 octahedra that share corners with eight equivalent Cr(1)As6 octahedra and edges with two equivalent Fe(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are six inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Fe(2) atom. In the fifth As site, As(5) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Fe(3) atom. In the sixth As site, As(6) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms.

Cr(FeAs3)2 crystallizes in the monoclinic P2/m space group. Cr(1) is bonded to one As(1), one As(2), two equivalent As(4), and two equivalent As(5) atoms to form CrAs6 octahedra that share corners with four equivalent Fe(2)As6 octahedra, corners with four equivalent Fe(3)As6 octahedra, and edges with two equivalent Cr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Cr(1)-As(1) bond length is 2.49 Å. The Cr(1)-As(2) bond length is 2.47 Å. Both Cr(1)-As(4) bond lengths are 2.47 Å. Both Cr(1)-As(5) bond lengths are 2.47 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(3) and four equivalent As(6) atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. Both Fe(1)-As(3) bond lengths are 2.39 Å. All Fe(1)-As(6) bond lengths are 2.40 Å. In the second Fe site, Fe(2) is bonded to one As(4), one As(6), two equivalent As(1), and two equivalent As(3) atoms to form FeAs6 octahedra that share corners with four equivalent Cr(1)As6 octahedra, corners with four equivalent Fe(1)As6 octahedra, and edges with two equivalent Fe(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Fe(2)-As(4) bond length is 2.38 Å. The Fe(2)-As(6) bond length is 2.37 Å. Both Fe(2)-As(1) bond lengths are 2.38 Å. Both Fe(2)-As(3) bond lengths are 2.41 Å. In the third Fe site, Fe(3) is bonded to two equivalent As(5) and four equivalent As(2) atoms to form FeAs6 octahedra that share corners with eight equivalent Cr(1)As6 octahedra and edges with two equivalent Fe(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. Both Fe(3)-As(5) bond lengths are 2.35 Å. All Fe(3)-As(2) bond lengths are 2.37 Å. There are six inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Fe(2) atom. In the fifth As site, As(5) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Fe(3) atom. In the sixth As site, As(6) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(1) atoms.

[CIF] data_Cr(FeAs3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.900 _cell_length_b 5.394 _cell_length_c 18.309 _cell_angle_alpha 89.953 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr(FeAs3)2 _chemical_formula_sum 'Cr2 Fe4 As12' _cell_volume 286.395 _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 0.500 0.667 1.0 Cr Cr1 1 0.500 0.500 0.333 1.0 Fe Fe2 1 0.500 0.500 0.000 1.0 Fe Fe3 1 0.000 0.002 0.836 1.0 Fe Fe4 1 0.000 0.000 0.500 1.0 Fe Fe5 1 0.000 0.998 0.164 1.0 As As6 1 0.500 0.316 0.792 1.0 As As7 1 0.500 0.317 0.457 1.0 As As8 1 0.500 0.321 0.119 1.0 As As9 1 0.500 0.683 0.543 1.0 As As10 1 0.500 0.684 0.208 1.0 As As11 1 0.500 0.679 0.881 1.0 As As12 1 0.000 0.832 0.716 1.0 As As13 1 0.000 0.833 0.381 1.0 As As14 1 0.000 0.820 0.045 1.0 As As15 1 0.000 0.167 0.619 1.0 As As16 1 0.000 0.168 0.284 1.0 As As17 1 0.000 0.180 0.955 1.0 [/CIF]

DyGdTl2

Fm-3m

cubic

DyGdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Gd(1) atoms.

DyGdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Dy(1)-Tl(1) bond lengths are 3.28 Å. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Gd(1)-Tl(1) bond lengths are 3.28 Å. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Dy(1) and four equivalent Gd(1) atoms.

[CIF] data_GdDyTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.364 _cell_length_b 5.364 _cell_length_c 5.364 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdDyTl2 _chemical_formula_sum 'Gd1 Dy1 Tl2' _cell_volume 109.123 _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 Gd Gd0 1 0.000 0.000 0.000 1.0 Dy Dy1 1 0.500 0.500 0.500 1.0 Tl Tl2 1 0.250 0.250 0.250 1.0 Tl Tl3 1 0.750 0.750 0.750 1.0 [/CIF]

Na2ZrO3

C2/c

monoclinic

Na2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with six equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.

Na2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Na(1)-O(1) bond lengths are 2.37 Å. Both Na(1)-O(2) bond lengths are 2.37 Å. Both Na(1)-O(3) bond lengths are 2.37 Å. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with six equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Na(2)-O(1) bond lengths are 2.52 Å. Both Na(2)-O(2) bond lengths are 2.52 Å. Both Na(2)-O(3) bond lengths are 2.29 Å. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There is one shorter (2.34 Å) and one longer (2.54 Å) Na(3)-O(1) bond length. There is one shorter (2.34 Å) and one longer (2.54 Å) Na(3)-O(2) bond length. Both Na(3)-O(3) bond lengths are 2.45 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Both Zr(1)-O(1) bond lengths are 2.12 Å. Both Zr(1)-O(2) bond lengths are 2.12 Å. Both Zr(1)-O(3) bond lengths are 2.13 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. Both Zr(2)-O(1) bond lengths are 2.11 Å. Both Zr(2)-O(2) bond lengths are 2.12 Å. Both Zr(2)-O(3) bond lengths are 2.14 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.

[CIF] data_Na2ZrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.613 _cell_length_b 5.613 _cell_length_c 11.033 _cell_angle_alpha 85.037 _cell_angle_beta 85.037 _cell_angle_gamma 120.062 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZrO3 _chemical_formula_sum 'Na8 Zr4 O12' _cell_volume 296.269 _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 0.085 0.915 0.750 1.0 Na Na1 1 0.915 0.085 0.250 1.0 Na Na2 1 0.000 0.500 0.000 1.0 Na Na3 1 0.500 0.000 0.500 1.0 Na Na4 1 0.158 0.316 0.500 1.0 Na Na5 1 0.684 0.842 0.000 1.0 Na Na6 1 0.842 0.684 0.500 1.0 Na Na7 1 0.316 0.158 1.000 1.0 Zr Zr8 1 0.418 0.582 0.750 1.0 Zr Zr9 1 0.582 0.418 0.250 1.0 Zr Zr10 1 0.250 0.750 0.250 1.0 Zr Zr11 1 0.750 0.250 0.750 1.0 O O12 1 0.320 0.489 0.144 1.0 O O13 1 0.511 0.680 0.356 1.0 O O14 1 0.680 0.511 0.856 1.0 O O15 1 0.489 0.320 0.644 1.0 O O16 1 0.121 0.582 0.644 1.0 O O17 1 0.418 0.879 0.856 1.0 O O18 1 0.879 0.418 0.356 1.0 O O19 1 0.582 0.121 0.144 1.0 O O20 1 0.048 0.247 0.858 1.0 O O21 1 0.753 0.952 0.642 1.0 O O22 1 0.952 0.753 0.142 1.0 O O23 1 0.247 0.048 0.358 1.0 [/CIF]

Ni5O4

P-43m

cubic

Ni5O4 crystallizes in the cubic P-43m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to six equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a 7-coordinate geometry to one Ni(2) and six equivalent Ni(1) atoms.

Ni5O4 crystallizes in the cubic P-43m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to six equivalent O(1) atoms. There are three shorter (2.03 Å) and three longer (2.53 Å) Ni(1)-O(1) bond lengths. In the second Ni site, Ni(2) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All Ni(2)-O(1) bond lengths are 2.15 Å. O(1) is bonded in a 7-coordinate geometry to one Ni(2) and six equivalent Ni(1) atoms.

[CIF] data_Ni5O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.560 _cell_length_b 4.560 _cell_length_c 4.560 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni5O4 _chemical_formula_sum 'Ni5 O4' _cell_volume 94.789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.717 0.717 0.717 1.0 Ni Ni1 1 0.283 0.283 0.717 1.0 Ni Ni2 1 0.283 0.717 0.283 1.0 Ni Ni3 1 0.717 0.283 0.283 1.0 Ni Ni4 1 0.000 0.000 0.000 1.0 O O5 1 0.272 0.272 0.272 1.0 O O6 1 0.728 0.728 0.272 1.0 O O7 1 0.728 0.272 0.728 1.0 O O8 1 0.272 0.728 0.728 1.0 [/CIF]

VMn4Se5

R-3m

trigonal

VMn4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Mn(1)Se6 octahedra, edges with six equivalent V(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form MnSe6 octahedra that share corners with three equivalent V(1)Se6 octahedra, corners with three equivalent Mn(2)Se6 octahedra, edges with three equivalent V(1)Se6 octahedra, edges with three equivalent Mn(2)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mn site, Mn(2) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent V(1) and three equivalent Mn(1) atoms to form SeMn3V3 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(2)Mn6 octahedra, edges with three equivalent Se(2)Mn6 octahedra, and edges with nine equivalent Se(1)Mn3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(3)Mn6 octahedra, edges with three equivalent Se(1)Mn3V3 octahedra, edges with three equivalent Se(3)Mn6 octahedra, and edges with six equivalent Se(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Se site, Se(3) is bonded to six equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.

VMn4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Mn(1)Se6 octahedra, edges with six equivalent V(1)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V(1)-Se(1) bond lengths are 2.66 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form MnSe6 octahedra that share corners with three equivalent V(1)Se6 octahedra, corners with three equivalent Mn(2)Se6 octahedra, edges with three equivalent V(1)Se6 octahedra, edges with three equivalent Mn(2)Se6 octahedra, and edges with six equivalent Mn(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. All Mn(1)-Se(1) bond lengths are 2.74 Å. All Mn(1)-Se(2) bond lengths are 2.68 Å. In the second Mn site, Mn(2) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. All Mn(2)-Se(2) bond lengths are 2.72 Å. All Mn(2)-Se(3) bond lengths are 2.70 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent V(1) and three equivalent Mn(1) atoms to form SeMn3V3 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(2)Mn6 octahedra, edges with three equivalent Se(2)Mn6 octahedra, and edges with nine equivalent Se(1)Mn3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with three equivalent Se(1)Mn3V3 octahedra, corners with three equivalent Se(3)Mn6 octahedra, edges with three equivalent Se(1)Mn3V3 octahedra, edges with three equivalent Se(3)Mn6 octahedra, and edges with six equivalent Se(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Se site, Se(3) is bonded to six equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.

[CIF] data_Mn4VSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.764 _cell_length_b 15.764 _cell_length_c 15.764 _cell_angle_alpha 13.918 _cell_angle_beta 13.918 _cell_angle_gamma 13.918 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4VSe5 _chemical_formula_sum 'Mn4 V1 Se5' _cell_volume 197.252 _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 0.600 0.600 0.600 1.0 Mn Mn1 1 0.200 0.200 0.200 1.0 Mn Mn2 1 0.800 0.800 0.800 1.0 Mn Mn3 1 0.400 0.400 0.400 1.0 V V4 1 0.000 0.000 0.000 1.0 Se Se5 1 0.699 0.699 0.699 1.0 Se Se6 1 0.099 0.099 0.099 1.0 Se Se7 1 0.500 0.500 0.500 1.0 Se Se8 1 0.301 0.301 0.301 1.0 Se Se9 1 0.901 0.901 0.901 1.0 [/CIF]

Li4MnCo2O7

Cm

monoclinic

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(8)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, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded to one O(2), one O(9), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the third Li site, Li(3) is bonded to one O(10), one O(3), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), two equivalent O(6), 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(8)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(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, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Co(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 Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the sixth Li site, Li(6) is bonded to one O(13), one O(6), two equivalent O(11), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the seventh Li site, Li(7) is bonded to one O(14), one O(7), two equivalent O(12), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the eighth Li site, Li(8) is bonded to one O(14), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(12) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)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 5-10°. In the second Mn site, Mn(2) is bonded to one O(10), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(13), two equivalent O(3), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 5-13°. In the second Co site, Co(2) is bonded to one O(11), one O(3), two equivalent O(13), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)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 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 5-10°. In the third Co site, Co(3) is bonded in a 6-coordinate geometry to one O(12), one O(6), two equivalent O(14), and two equivalent O(4) atoms. In the fourth Co site, Co(4) is bonded to one O(7), one O(8), two equivalent O(11), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)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(4)O6 octahedra, edges with two equivalent Li(5)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 fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second O site, O(2) is bonded to one Li(2), one Li(8), two equivalent Li(6), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(9)Li3MnCo2 octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(7), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, and edges with two equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(1), one Mn(1), and two equivalent Co(3) atoms to form distorted OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(14)Li4Co2 octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-20°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), one Mn(2), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3Mn2Co octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(4), two equivalent Li(8), and one Co(3) atom to form OLi5Co octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(12)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), one Co(4), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Mn2Co octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, and edges with two equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the eighth O site, O(8) is bonded to one Li(1), two equivalent Li(4), 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(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(5), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(8), and one Mn(2) 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 two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li5Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the eleventh O site, O(11) is bonded to one Li(4), two equivalent Li(6), one Co(2), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the twelfth O site, O(12) is bonded to one Li(5), two equivalent Li(7), two equivalent Mn(1), and one Co(3) atom to form distorted OLi3Mn2Co octahedra that share a cornercorner with one O(5)Li3MnCo2 octahedra, a cornercorner with one O(6)Li5Co octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the thirteenth O site, O(13) is bonded to one Li(6), two equivalent Li(2), 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)Li5Co octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), two equivalent Li(3), 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(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-20°.

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(8)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, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The Li(1)-O(1) bond length is 2.17 Å. The Li(1)-O(8) bond length is 2.11 Å. Both Li(1)-O(10) bond lengths are 2.02 Å. Both Li(1)-O(4) bond lengths are 2.23 Å. In the second Li site, Li(2) is bonded to one O(2), one O(9), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Li(2)-O(2) bond length is 2.05 Å. The Li(2)-O(9) bond length is 2.29 Å. Both Li(2)-O(13) bond lengths are 2.23 Å. Both Li(2)-O(5) bond lengths are 2.08 Å. In the third Li site, Li(3) is bonded to one O(10), one O(3), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Li(3)-O(10) bond length is 2.18 Å. The Li(3)-O(3) bond length is 2.24 Å. Both Li(3)-O(1) bond lengths are 2.29 Å. Both Li(3)-O(14) bond lengths are 2.05 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), two equivalent O(6), 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(8)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(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, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Li(4)-O(11) bond length is 2.07 Å. The Li(4)-O(4) bond length is 2.36 Å. Both Li(4)-O(6) bond lengths are 1.99 Å. Both Li(4)-O(8) bond lengths are 2.24 Å. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Co(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 Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Li(5)-O(12) bond length is 2.11 Å. The Li(5)-O(5) bond length is 2.16 Å. Both Li(5)-O(7) bond lengths are 2.19 Å. Both Li(5)-O(9) bond lengths are 2.13 Å. In the sixth Li site, Li(6) is bonded to one O(13), one O(6), two equivalent O(11), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(6)-O(13) bond length is 2.36 Å. The Li(6)-O(6) bond length is 2.05 Å. Both Li(6)-O(11) bond lengths are 2.10 Å. Both Li(6)-O(2) bond lengths are 2.19 Å. In the seventh Li site, Li(7) is bonded to one O(14), one O(7), two equivalent O(12), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(8)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(7)-O(14) bond length is 2.02 Å. The Li(7)-O(7) bond length is 2.27 Å. Both Li(7)-O(12) bond lengths are 2.21 Å. Both Li(7)-O(3) bond lengths are 2.11 Å. In the eighth Li site, Li(8) is bonded to one O(14), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Li(8)-O(14) bond length is 2.14 Å. The Li(8)-O(2) bond length is 2.12 Å. Both Li(8)-O(10) bond lengths are 2.05 Å. Both Li(8)-O(6) bond lengths are 2.15 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(12) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(1)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 5-10°. The Mn(1)-O(4) bond length is 1.90 Å. The Mn(1)-O(9) bond length is 2.02 Å. Both Mn(1)-O(1) bond lengths are 1.97 Å. Both Mn(1)-O(12) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Mn(2)-O(10) bond length is 1.83 Å. The Mn(2)-O(5) bond length is 2.10 Å. Both Mn(2)-O(2) bond lengths are 1.94 Å. Both Mn(2)-O(8) bond lengths are 1.97 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(13), two equivalent O(3), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 5-13°. The Co(1)-O(1) bond length is 2.12 Å. The Co(1)-O(13) bond length is 2.05 Å. Both Co(1)-O(3) bond lengths are 1.96 Å. Both Co(1)-O(9) bond lengths are 2.03 Å. In the second Co site, Co(2) is bonded to one O(11), one O(3), two equivalent O(13), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)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 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 5-10°. The Co(2)-O(11) bond length is 2.10 Å. The Co(2)-O(3) bond length is 2.18 Å. Both Co(2)-O(13) bond lengths are 1.95 Å. Both Co(2)-O(7) bond lengths are 1.95 Å. In the third Co site, Co(3) is bonded in a 6-coordinate geometry to one O(12), one O(6), two equivalent O(14), and two equivalent O(4) atoms. The Co(3)-O(12) bond length is 2.44 Å. The Co(3)-O(6) bond length is 1.78 Å. Both Co(3)-O(14) bond lengths are 1.97 Å. Both Co(3)-O(4) bond lengths are 2.08 Å. In the fourth Co site, Co(4) is bonded to one O(7), one O(8), two equivalent O(11), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)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(4)O6 octahedra, edges with two equivalent Li(5)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 Co(4)-O(7) bond length is 2.08 Å. The Co(4)-O(8) bond length is 2.07 Å. Both Co(4)-O(11) bond lengths are 2.01 Å. Both Co(4)-O(5) bond lengths are 2.04 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second O site, O(2) is bonded to one Li(2), one Li(8), two equivalent Li(6), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(9)Li3MnCo2 octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(7), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(12)Li3Mn2Co octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, and edges with two equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(1), one Mn(1), and two equivalent Co(3) atoms to form distorted OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(14)Li4Co2 octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-20°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(2), one Mn(2), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(12)Li3Mn2Co octahedra, a cornercorner with one O(10)Li5Mn octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(4), two equivalent Li(8), and one Co(3) atom to form OLi5Co octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(12)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, corners with two equivalent O(10)Li5Mn octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li5Mn octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), one Co(4), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Mn2Co octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, and edges with two equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the eighth O site, O(8) is bonded to one Li(1), two equivalent Li(4), 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(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(5), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(8), and one Mn(2) 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 two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li5Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the eleventh O site, O(11) is bonded to one Li(4), two equivalent Li(6), one Co(2), and two equivalent Co(4) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, and edges with two equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the twelfth O site, O(12) is bonded to one Li(5), two equivalent Li(7), two equivalent Mn(1), and one Co(3) atom to form distorted OLi3Mn2Co octahedra that share a cornercorner with one O(5)Li3MnCo2 octahedra, a cornercorner with one O(6)Li5Co octahedra, corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the thirteenth O site, O(13) is bonded to one Li(6), two equivalent Li(2), 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)Li5Co octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), two equivalent Li(3), 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(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(12)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with two equivalent O(10)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-20°.

[CIF] data_Li4MnCo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.800 _cell_length_b 7.800 _cell_length_c 13.011 _cell_angle_alpha 61.790 _cell_angle_beta 61.790 _cell_angle_gamma 21.358 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnCo2O7 _chemical_formula_sum 'Li8 Mn2 Co4 O14' _cell_volume 252.745 _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 0.648 0.648 0.781 1.0 Li Li1 1 0.925 0.925 0.363 1.0 Li Li2 1 0.224 0.224 0.915 1.0 Li Li3 1 0.068 0.068 0.642 1.0 Li Li4 1 0.358 0.358 0.219 1.0 Li Li5 1 0.499 0.499 0.513 1.0 Li Li6 1 0.784 0.784 0.065 1.0 Li Li7 1 0.854 0.854 0.715 1.0 Mn Mn8 1 0.997 0.997 0.000 1.0 Mn Mn9 1 0.287 0.287 0.578 1.0 Co Co10 1 0.575 0.575 0.141 1.0 Co Co11 1 0.144 0.144 0.288 1.0 Co Co12 1 0.426 0.426 0.838 1.0 Co Co13 1 0.712 0.712 0.432 1.0 O O14 1 0.594 0.594 0.969 1.0 O O15 1 0.883 0.883 0.538 1.0 O O16 1 0.171 0.171 0.108 1.0 O O17 1 0.022 0.022 0.842 1.0 O O18 1 0.316 0.316 0.403 1.0 O O19 1 0.467 0.467 0.686 1.0 O O20 1 0.738 0.738 0.259 1.0 O O21 1 0.692 0.692 0.601 1.0 O O22 1 0.974 0.974 0.166 1.0 O O23 1 0.252 0.252 0.734 1.0 O O24 1 0.112 0.112 0.464 1.0 O O25 1 0.402 0.402 0.038 1.0 O O26 1 0.550 0.550 0.311 1.0 O O27 1 0.827 0.827 0.892 1.0 [/CIF]

Zn(NiO2)2

P1

triclinic

Zn(NiO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Ni(12)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Ni(12)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(15), one O(16), one O(19), one O(6), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and edges with two equivalent Ni(8)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Ni(12)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, and an edgeedge with one Ni(8)O6 octahedra. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(16), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(8)O6 octahedra. In the seventh Ni site, Ni(7) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form NiO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Ni(12)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(11)O6 octahedra, and edges with two equivalent Ni(9)O6 octahedra. In the eighth Ni site, Ni(8) is bonded to one O(10), one O(12), one O(13), one O(16), one O(19), and one O(6) atom to form NiO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(6)O6 octahedra. In the ninth Ni site, Ni(9) is bonded to one O(14), one O(17), one O(20), one O(21), one O(22), and one O(24) atom to form NiO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Ni(12)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(11)O6 octahedra, and edges with two equivalent Ni(7)O6 octahedra. In the tenth Ni site, Ni(10) is bonded to one O(13), one O(14), one O(15), one O(18), one O(19), and one O(20) atom to form NiO6 octahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(11)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, an edgeedge with one Ni(7)O6 octahedra, an edgeedge with one Ni(8)O6 octahedra, and an edgeedge with one Ni(9)O6 octahedra. In the eleventh Ni site, Ni(11) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form NiO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Ni(12)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(7)O6 octahedra, and edges with two equivalent Ni(9)O6 octahedra. In the twelfth Ni site, Ni(12) is bonded to one O(21), one O(23), one O(24), and one O(8) atom to form NiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(11)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra, corners with two equivalent Ni(9)O6 octahedra, and corners with three equivalent Zn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(17), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(11)O6 octahedra, a cornercorner with one Ni(7)O6 octahedra, a cornercorner with one Ni(9)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and corners with three equivalent Zn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. In the second Zn site, Zn(2) is bonded to one O(12), one O(2), one O(6), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra, and corners with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the third Zn site, Zn(3) is bonded to one O(1), one O(21), one O(23), one O(24), one O(3), and one O(4) atom to form ZnO6 octahedra that share corners with three equivalent Ni(12)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(11)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(7)O6 octahedra, and an edgeedge with one Ni(9)O6 octahedra. In the fourth Zn site, Zn(4) is bonded to one O(10), one O(14), one O(18), and one O(20) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(6)O6 octahedra, a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(11)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra, corners with two equivalent Ni(9)O6 octahedra, and corners with three equivalent Ni(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the fifth Zn site, Zn(5) is bonded to one O(11), one O(16), one O(5), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(6)O6 octahedra, a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and corners with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the sixth Zn site, Zn(6) is bonded to one O(13), one O(15), one O(19), and one O(22) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(11)O6 octahedra, a cornercorner with one Ni(7)O6 octahedra, a cornercorner with one Ni(9)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra, and corners with three equivalent Ni(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), one Ni(4), one Zn(1), and one Zn(3) atom to form distorted OZn2Ni2 trigonal pyramids that share a cornercorner with one O(4)Zn2Ni2 trigonal pyramid, a cornercorner with one O(5)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(11)ZnNi3 trigonal pyramids, and an edgeedge with one O(4)Zn2Ni2 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(4), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Zn(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded to one Ni(2), one Ni(4), one Zn(1), and one Zn(3) atom to form distorted OZn2Ni2 trigonal pyramids that share a cornercorner with one O(1)Zn2Ni2 trigonal pyramid, a cornercorner with one O(11)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(5)ZnNi3 trigonal pyramids, and an edgeedge with one O(1)Zn2Ni2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ni(2), one Ni(4), one Ni(5), and one Zn(5) atom to form distorted OZnNi3 trigonal pyramids that share a cornercorner with one O(1)Zn2Ni2 trigonal pyramid, a cornercorner with one O(11)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(4)Zn2Ni2 trigonal pyramids, an edgeedge with one O(11)ZnNi3 trigonal pyramid, and an edgeedge with one O(7)ZnNi3 trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(5), one Ni(8), and one Zn(2) atom. In the seventh O site, O(7) is bonded to one Ni(1), one Ni(2), one Ni(5), and one Zn(5) atom to form distorted OZnNi3 trigonal pyramids that share a cornercorner with one O(1)Zn2Ni2 trigonal pyramid, a cornercorner with one O(4)Zn2Ni2 trigonal pyramid, a cornercorner with one O(11)ZnNi3 trigonal pyramid, a cornercorner with one O(5)ZnNi3 trigonal pyramid, an edgeedge with one O(11)ZnNi3 trigonal pyramid, and an edgeedge with one O(5)ZnNi3 trigonal pyramid. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(12), one Ni(2), and one Ni(4) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(5), one Ni(6), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(6), one Ni(8), and one Zn(4) atom. In the eleventh O site, O(11) is bonded to one Ni(1), one Ni(4), one Ni(5), and one Zn(5) atom to form distorted OZnNi3 trigonal pyramids that share a cornercorner with one O(4)Zn2Ni2 trigonal pyramid, a cornercorner with one O(5)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(1)Zn2Ni2 trigonal pyramids, an edgeedge with one O(5)ZnNi3 trigonal pyramid, and an edgeedge with one O(7)ZnNi3 trigonal pyramid. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ni(5), one Ni(6), one Ni(8), and one Zn(2) atom. In the thirteenth O site, O(13) is bonded to one Ni(10), one Ni(6), one Ni(8), and one Zn(6) atom to form distorted corner-sharing OZnNi3 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Ni(10), one Ni(7), one Ni(9), and one Zn(4) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Ni(10), one Ni(3), one Ni(6), and one Zn(6) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(6), one Ni(8), and one Zn(5) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(7), one Ni(9), and one Zn(1) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ni(10), one Ni(11), one Ni(7), and one Zn(4) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Ni(10), one Ni(3), one Ni(8), and one Zn(6) atom. In the twentieth O site, O(20) is bonded to one Ni(10), one Ni(11), one Ni(9), and one Zn(4) atom to form distorted corner-sharing OZnNi3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(12), one Ni(9), and one Zn(3) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(7), one Ni(9), and one Zn(6) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(12), one Ni(7), and one Zn(3) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Ni(12), one Ni(7), one Ni(9), and one Zn(3) atom.

Zn(NiO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Ni(12)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The Ni(1)-O(1) bond length is 1.95 Å. The Ni(1)-O(11) bond length is 1.94 Å. The Ni(1)-O(2) bond length is 2.05 Å. The Ni(1)-O(3) bond length is 1.95 Å. The Ni(1)-O(7) bond length is 1.95 Å. The Ni(1)-O(8) bond length is 2.07 Å. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Ni(12)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The Ni(2)-O(2) bond length is 1.90 Å. The Ni(2)-O(3) bond length is 1.97 Å. The Ni(2)-O(4) bond length is 1.94 Å. The Ni(2)-O(5) bond length is 1.96 Å. The Ni(2)-O(7) bond length is 1.96 Å. The Ni(2)-O(8) bond length is 1.92 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(15), one O(16), one O(19), one O(6), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and edges with two equivalent Ni(8)O6 octahedra. The Ni(3)-O(10) bond length is 2.08 Å. The Ni(3)-O(15) bond length is 1.95 Å. The Ni(3)-O(16) bond length is 2.09 Å. The Ni(3)-O(19) bond length is 1.92 Å. The Ni(3)-O(6) bond length is 1.89 Å. The Ni(3)-O(9) bond length is 1.96 Å. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one Ni(12)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(5)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The Ni(4)-O(1) bond length is 1.93 Å. The Ni(4)-O(11) bond length is 1.94 Å. The Ni(4)-O(2) bond length is 2.08 Å. The Ni(4)-O(4) bond length is 1.93 Å. The Ni(4)-O(5) bond length is 1.94 Å. The Ni(4)-O(8) bond length is 2.11 Å. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, and an edgeedge with one Ni(8)O6 octahedra. The Ni(5)-O(11) bond length is 2.03 Å. The Ni(5)-O(12) bond length is 1.99 Å. The Ni(5)-O(5) bond length is 2.03 Å. The Ni(5)-O(6) bond length is 2.00 Å. The Ni(5)-O(7) bond length is 2.04 Å. The Ni(5)-O(9) bond length is 2.04 Å. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(16), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(8)O6 octahedra. The Ni(6)-O(10) bond length is 1.92 Å. The Ni(6)-O(12) bond length is 2.08 Å. The Ni(6)-O(13) bond length is 2.09 Å. The Ni(6)-O(15) bond length is 1.94 Å. The Ni(6)-O(16) bond length is 1.93 Å. The Ni(6)-O(9) bond length is 1.94 Å. In the seventh Ni site, Ni(7) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form NiO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Ni(12)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(11)O6 octahedra, and edges with two equivalent Ni(9)O6 octahedra. The Ni(7)-O(14) bond length is 1.91 Å. The Ni(7)-O(17) bond length is 1.93 Å. The Ni(7)-O(18) bond length is 1.89 Å. The Ni(7)-O(22) bond length is 1.91 Å. The Ni(7)-O(23) bond length is 1.90 Å. The Ni(7)-O(24) bond length is 1.88 Å. In the eighth Ni site, Ni(8) is bonded to one O(10), one O(12), one O(13), one O(16), one O(19), and one O(6) atom to form NiO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(6)O6 octahedra. The Ni(8)-O(10) bond length is 1.98 Å. The Ni(8)-O(12) bond length is 1.88 Å. The Ni(8)-O(13) bond length is 1.89 Å. The Ni(8)-O(16) bond length is 1.99 Å. The Ni(8)-O(19) bond length is 2.06 Å. The Ni(8)-O(6) bond length is 2.04 Å. In the ninth Ni site, Ni(9) is bonded to one O(14), one O(17), one O(20), one O(21), one O(22), and one O(24) atom to form NiO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Ni(12)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(11)O6 octahedra, and edges with two equivalent Ni(7)O6 octahedra. The Ni(9)-O(14) bond length is 2.09 Å. The Ni(9)-O(17) bond length is 2.06 Å. The Ni(9)-O(20) bond length is 2.04 Å. The Ni(9)-O(21) bond length is 2.03 Å. The Ni(9)-O(22) bond length is 2.05 Å. The Ni(9)-O(24) bond length is 2.08 Å. In the tenth Ni site, Ni(10) is bonded to one O(13), one O(14), one O(15), one O(18), one O(19), and one O(20) atom to form NiO6 octahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, an edgeedge with one Ni(11)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(6)O6 octahedra, an edgeedge with one Ni(7)O6 octahedra, an edgeedge with one Ni(8)O6 octahedra, and an edgeedge with one Ni(9)O6 octahedra. The Ni(10)-O(13) bond length is 1.91 Å. The Ni(10)-O(14) bond length is 1.93 Å. The Ni(10)-O(15) bond length is 2.09 Å. The Ni(10)-O(18) bond length is 2.08 Å. The Ni(10)-O(19) bond length is 1.94 Å. The Ni(10)-O(20) bond length is 1.92 Å. In the eleventh Ni site, Ni(11) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form NiO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Ni(12)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, an edgeedge with one Ni(10)O6 octahedra, an edgeedge with one Zn(3)O6 octahedra, edges with two equivalent Ni(7)O6 octahedra, and edges with two equivalent Ni(9)O6 octahedra. The Ni(11)-O(17) bond length is 2.01 Å. The Ni(11)-O(18) bond length is 2.00 Å. The Ni(11)-O(20) bond length is 1.93 Å. The Ni(11)-O(21) bond length is 1.89 Å. The Ni(11)-O(22) bond length is 2.01 Å. The Ni(11)-O(23) bond length is 2.03 Å. In the twelfth Ni site, Ni(12) is bonded to one O(21), one O(23), one O(24), and one O(8) atom to form NiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(11)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra, corners with two equivalent Ni(9)O6 octahedra, and corners with three equivalent Zn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Ni(12)-O(21) bond length is 1.92 Å. The Ni(12)-O(23) bond length is 1.99 Å. The Ni(12)-O(24) bond length is 1.92 Å. The Ni(12)-O(8) bond length is 1.94 Å. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(17), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(11)O6 octahedra, a cornercorner with one Ni(7)O6 octahedra, a cornercorner with one Ni(9)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and corners with three equivalent Zn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. The Zn(1)-O(1) bond length is 1.98 Å. The Zn(1)-O(17) bond length is 2.00 Å. The Zn(1)-O(3) bond length is 1.98 Å. The Zn(1)-O(4) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded to one O(12), one O(2), one O(6), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra, and corners with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Zn(2)-O(12) bond length is 1.96 Å. The Zn(2)-O(2) bond length is 1.97 Å. The Zn(2)-O(6) bond length is 1.97 Å. The Zn(2)-O(9) bond length is 1.99 Å. In the third Zn site, Zn(3) is bonded to one O(1), one O(21), one O(23), one O(24), one O(3), and one O(4) atom to form ZnO6 octahedra that share corners with three equivalent Ni(12)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(11)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, an edgeedge with one Ni(7)O6 octahedra, and an edgeedge with one Ni(9)O6 octahedra. The Zn(3)-O(1) bond length is 2.07 Å. The Zn(3)-O(21) bond length is 2.04 Å. The Zn(3)-O(23) bond length is 2.12 Å. The Zn(3)-O(24) bond length is 2.03 Å. The Zn(3)-O(3) bond length is 2.09 Å. The Zn(3)-O(4) bond length is 2.07 Å. In the fourth Zn site, Zn(4) is bonded to one O(10), one O(14), one O(18), and one O(20) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(6)O6 octahedra, a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(11)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra, corners with two equivalent Ni(9)O6 octahedra, and corners with three equivalent Ni(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Zn(4)-O(10) bond length is 1.98 Å. The Zn(4)-O(14) bond length is 2.00 Å. The Zn(4)-O(18) bond length is 1.99 Å. The Zn(4)-O(20) bond length is 1.97 Å. In the fifth Zn site, Zn(5) is bonded to one O(11), one O(16), one O(5), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(6)O6 octahedra, a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and corners with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Zn(5)-O(11) bond length is 1.99 Å. The Zn(5)-O(16) bond length is 2.00 Å. The Zn(5)-O(5) bond length is 2.00 Å. The Zn(5)-O(7) bond length is 1.98 Å. In the sixth Zn site, Zn(6) is bonded to one O(13), one O(15), one O(19), and one O(22) atom to form ZnO4 tetrahedra that share a cornercorner with one Ni(11)O6 octahedra, a cornercorner with one Ni(7)O6 octahedra, a cornercorner with one Ni(9)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra, and corners with three equivalent Ni(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Zn(6)-O(13) bond length is 1.97 Å. The Zn(6)-O(15) bond length is 1.99 Å. The Zn(6)-O(19) bond length is 2.00 Å. The Zn(6)-O(22) bond length is 1.98 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), one Ni(4), one Zn(1), and one Zn(3) atom to form distorted OZn2Ni2 trigonal pyramids that share a cornercorner with one O(4)Zn2Ni2 trigonal pyramid, a cornercorner with one O(5)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(11)ZnNi3 trigonal pyramids, and an edgeedge with one O(4)Zn2Ni2 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(4), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Zn(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded to one Ni(2), one Ni(4), one Zn(1), and one Zn(3) atom to form distorted OZn2Ni2 trigonal pyramids that share a cornercorner with one O(1)Zn2Ni2 trigonal pyramid, a cornercorner with one O(11)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(5)ZnNi3 trigonal pyramids, and an edgeedge with one O(1)Zn2Ni2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ni(2), one Ni(4), one Ni(5), and one Zn(5) atom to form distorted OZnNi3 trigonal pyramids that share a cornercorner with one O(1)Zn2Ni2 trigonal pyramid, a cornercorner with one O(11)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(4)Zn2Ni2 trigonal pyramids, an edgeedge with one O(11)ZnNi3 trigonal pyramid, and an edgeedge with one O(7)ZnNi3 trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(5), one Ni(8), and one Zn(2) atom. In the seventh O site, O(7) is bonded to one Ni(1), one Ni(2), one Ni(5), and one Zn(5) atom to form distorted OZnNi3 trigonal pyramids that share a cornercorner with one O(1)Zn2Ni2 trigonal pyramid, a cornercorner with one O(4)Zn2Ni2 trigonal pyramid, a cornercorner with one O(11)ZnNi3 trigonal pyramid, a cornercorner with one O(5)ZnNi3 trigonal pyramid, an edgeedge with one O(11)ZnNi3 trigonal pyramid, and an edgeedge with one O(5)ZnNi3 trigonal pyramid. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(12), one Ni(2), and one Ni(4) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(5), one Ni(6), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(6), one Ni(8), and one Zn(4) atom. In the eleventh O site, O(11) is bonded to one Ni(1), one Ni(4), one Ni(5), and one Zn(5) atom to form distorted OZnNi3 trigonal pyramids that share a cornercorner with one O(4)Zn2Ni2 trigonal pyramid, a cornercorner with one O(5)ZnNi3 trigonal pyramid, a cornercorner with one O(7)ZnNi3 trigonal pyramid, corners with two equivalent O(1)Zn2Ni2 trigonal pyramids, an edgeedge with one O(5)ZnNi3 trigonal pyramid, and an edgeedge with one O(7)ZnNi3 trigonal pyramid. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ni(5), one Ni(6), one Ni(8), and one Zn(2) atom. In the thirteenth O site, O(13) is bonded to one Ni(10), one Ni(6), one Ni(8), and one Zn(6) atom to form distorted corner-sharing OZnNi3 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Ni(10), one Ni(7), one Ni(9), and one Zn(4) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Ni(10), one Ni(3), one Ni(6), and one Zn(6) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Ni(3), one Ni(6), one Ni(8), and one Zn(5) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(7), one Ni(9), and one Zn(1) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ni(10), one Ni(11), one Ni(7), and one Zn(4) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Ni(10), one Ni(3), one Ni(8), and one Zn(6) atom. In the twentieth O site, O(20) is bonded to one Ni(10), one Ni(11), one Ni(9), and one Zn(4) atom to form distorted corner-sharing OZnNi3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(12), one Ni(9), and one Zn(3) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(7), one Ni(9), and one Zn(6) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Ni(11), one Ni(12), one Ni(7), and one Zn(3) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Ni(12), one Ni(7), one Ni(9), and one Zn(3) atom.

[CIF] data_Zn(NiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.866 _cell_length_b 5.874 _cell_length_c 14.384 _cell_angle_alpha 88.856 _cell_angle_beta 89.165 _cell_angle_gamma 60.817 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(NiO2)2 _chemical_formula_sum 'Zn6 Ni12 O24' _cell_volume 432.624 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.159 0.176 0.044 1.0 Zn Zn1 1 0.501 0.499 0.379 1.0 Zn Zn2 1 0.503 0.499 0.999 1.0 Zn Zn3 1 0.819 0.849 0.709 1.0 Zn Zn4 1 0.163 0.165 0.288 1.0 Zn Zn5 1 0.510 0.495 0.624 1.0 Ni Ni6 1 0.166 0.666 0.167 1.0 Ni Ni7 1 0.665 0.667 0.167 1.0 Ni Ni8 1 0.502 0.996 0.501 1.0 Ni Ni9 1 0.665 0.166 0.168 1.0 Ni Ni10 1 0.831 0.830 0.335 1.0 Ni Ni11 1 0.004 0.996 0.500 1.0 Ni Ni12 1 0.835 0.338 0.832 1.0 Ni Ni13 1 0.003 0.497 0.500 1.0 Ni Ni14 1 0.332 0.835 0.833 1.0 Ni Ni15 1 0.164 0.175 0.666 1.0 Ni Ni16 1 0.330 0.337 0.832 1.0 Ni Ni17 1 0.843 0.821 0.955 1.0 O O18 1 0.349 0.345 0.096 1.0 O O19 1 0.506 0.511 0.242 1.0 O O20 1 0.346 0.810 0.091 1.0 O O21 1 0.802 0.351 0.095 1.0 O O22 1 0.533 0.979 0.244 1.0 O O23 1 0.665 0.695 0.427 1.0 O O24 1 0.979 0.532 0.243 1.0 O O25 1 0.825 0.820 0.090 1.0 O O26 1 0.690 0.133 0.426 1.0 O O27 1 0.854 0.823 0.573 1.0 O O28 1 0.982 0.980 0.240 1.0 O O29 1 0.136 0.662 0.420 1.0 O O30 1 0.876 0.327 0.582 1.0 O O31 1 0.997 0.045 0.752 1.0 O O32 1 0.315 0.859 0.576 1.0 O O33 1 0.152 0.171 0.427 1.0 O O34 1 0.148 0.177 0.905 1.0 O O35 1 0.002 0.483 0.758 1.0 O O36 1 0.337 0.297 0.579 1.0 O O37 1 0.451 0.043 0.750 1.0 O O38 1 0.195 0.632 0.909 1.0 O O39 1 0.520 0.493 0.762 1.0 O O40 1 0.669 0.186 0.904 1.0 O O41 1 0.677 0.635 0.907 1.0 [/CIF]

Fe21HO32

R3m

trigonal

Fe21HO32 crystallizes in the trigonal R3m space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form FeO6 octahedra that share a cornercorner with one Fe(5)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(5)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the fifth Fe site, Fe(5) is bonded to one O(9) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(3)O6 octahedra, and a cornercorner with one Fe(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-64°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and a cornercorner with one Fe(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the seventh Fe site, Fe(7) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the eighth Fe site, Fe(8) is bonded to one O(9) and three equivalent O(10) atoms to form corner-sharing FeO4 tetrahedra. H(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(7) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(7) and three equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(7), and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(6), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Fe(4), two equivalent Fe(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Fe(5) and one Fe(8) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Fe(6) and one Fe(8) atom.

Fe21HO32 crystallizes in the trigonal R3m space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form FeO6 octahedra that share a cornercorner with one Fe(5)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The Fe(1)-O(2) bond length is 2.13 Å. The Fe(1)-O(4) bond length is 2.02 Å. Both Fe(1)-O(5) bond lengths are 2.15 Å. Both Fe(1)-O(8) bond lengths are 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.11 Å. The Fe(2)-O(3) bond length is 2.03 Å. Both Fe(2)-O(5) bond lengths are 2.03 Å. Both Fe(2)-O(7) bond lengths are 2.01 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(5)O4 tetrahedra, a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(3)-O(2) bond length is 2.12 Å. The Fe(3)-O(3) bond length is 2.09 Å. The Fe(3)-O(4) bond length is 2.11 Å. The Fe(3)-O(5) bond length is 2.05 Å. The Fe(3)-O(6) bond length is 1.97 Å. The Fe(3)-O(8) bond length is 1.99 Å. In the fourth Fe site, Fe(4) is bonded to one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. The Fe(4)-O(6) bond length is 1.91 Å. The Fe(4)-O(7) bond length is 1.99 Å. Both Fe(4)-O(8) bond lengths are 1.92 Å. In the fifth Fe site, Fe(5) is bonded to one O(9) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(3)O6 octahedra, and a cornercorner with one Fe(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-64°. The Fe(5)-O(9) bond length is 1.79 Å. All Fe(5)-O(4) bond lengths are 2.00 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and a cornercorner with one Fe(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Fe(6)-O(10) bond length is 1.79 Å. The Fe(6)-O(3) bond length is 2.01 Å. Both Fe(6)-O(5) bond lengths are 2.00 Å. In the seventh Fe site, Fe(7) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-56°. The Fe(7)-O(1) bond length is 1.95 Å. All Fe(7)-O(2) bond lengths are 1.94 Å. In the eighth Fe site, Fe(8) is bonded to one O(9) and three equivalent O(10) atoms to form corner-sharing FeO4 tetrahedra. The Fe(8)-O(9) bond length is 1.86 Å. All Fe(8)-O(10) bond lengths are 1.89 Å. H(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(7) atoms. All H(1)-O(7) bond lengths are 1.55 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(7) and three equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(7), and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(6), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Fe(4), two equivalent Fe(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Fe(5) and one Fe(8) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Fe(6) and one Fe(8) atom.

[CIF] data_Fe21HO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.531 _cell_length_b 8.531 _cell_length_c 8.531 _cell_angle_alpha 89.297 _cell_angle_beta 89.297 _cell_angle_gamma 89.297 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe21HO32 _chemical_formula_sum 'Fe21 H1 O32' _cell_volume 620.774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.616 0.133 0.133 1.0 Fe Fe1 1 0.133 0.616 0.133 1.0 Fe Fe2 1 0.133 0.133 0.616 1.0 Fe Fe3 1 0.624 0.877 0.877 1.0 Fe Fe4 1 0.131 0.380 0.865 1.0 Fe Fe5 1 0.131 0.865 0.380 1.0 Fe Fe6 1 0.380 0.865 0.131 1.0 Fe Fe7 1 0.865 0.380 0.131 1.0 Fe Fe8 1 0.877 0.877 0.624 1.0 Fe Fe9 1 0.380 0.131 0.865 1.0 Fe Fe10 1 0.877 0.624 0.877 1.0 Fe Fe11 1 0.865 0.131 0.380 1.0 Fe Fe12 1 0.501 0.981 0.501 1.0 Fe Fe13 1 0.501 0.501 0.981 1.0 Fe Fe14 1 0.981 0.501 0.501 1.0 Fe Fe15 1 0.249 0.249 0.249 1.0 Fe Fe16 1 0.258 0.750 0.750 1.0 Fe Fe17 1 0.750 0.750 0.258 1.0 Fe Fe18 1 0.750 0.258 0.750 1.0 Fe Fe19 1 0.002 0.002 0.002 1.0 Fe Fe20 1 0.493 0.493 0.493 1.0 H H21 1 0.689 0.689 0.689 1.0 O O22 1 0.872 0.872 0.872 1.0 O O23 1 0.866 0.132 0.132 1.0 O O24 1 0.132 0.132 0.866 1.0 O O25 1 0.132 0.866 0.132 1.0 O O26 1 0.386 0.887 0.887 1.0 O O27 1 0.887 0.386 0.887 1.0 O O28 1 0.887 0.887 0.386 1.0 O O29 1 0.382 0.112 0.112 1.0 O O30 1 0.882 0.619 0.114 1.0 O O31 1 0.882 0.114 0.619 1.0 O O32 1 0.619 0.114 0.882 1.0 O O33 1 0.114 0.619 0.882 1.0 O O34 1 0.112 0.112 0.382 1.0 O O35 1 0.619 0.882 0.114 1.0 O O36 1 0.112 0.382 0.112 1.0 O O37 1 0.114 0.882 0.619 1.0 O O38 1 0.883 0.360 0.360 1.0 O O39 1 0.360 0.883 0.360 1.0 O O40 1 0.360 0.360 0.883 1.0 O O41 1 0.859 0.642 0.642 1.0 O O42 1 0.363 0.100 0.635 1.0 O O43 1 0.363 0.635 0.100 1.0 O O44 1 0.100 0.635 0.363 1.0 O O45 1 0.635 0.100 0.363 1.0 O O46 1 0.642 0.642 0.859 1.0 O O47 1 0.100 0.363 0.635 1.0 O O48 1 0.642 0.859 0.642 1.0 O O49 1 0.635 0.363 0.100 1.0 O O50 1 0.368 0.368 0.368 1.0 O O51 1 0.376 0.627 0.627 1.0 O O52 1 0.627 0.627 0.376 1.0 O O53 1 0.627 0.376 0.627 1.0 [/CIF]

TbBe13

Fm-3c

cubic

TbBe13 crystallizes in the cubic Fm-3c space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to twelve equivalent Be(2) atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. In the second Be site, Be(2) is bonded to one Be(1), nine equivalent Be(2), and two equivalent Tb(1) atoms to form distorted BeTb2Be10 cuboctahedra that share a cornercorner with one Be(1)Be12 cuboctahedra, corners with twenty-seven equivalent Be(2)Tb2Be10 cuboctahedra, edges with eight equivalent Be(2)Tb2Be10 cuboctahedra, faces with two equivalent Be(1)Be12 cuboctahedra, and faces with twenty-three equivalent Be(2)Tb2Be10 cuboctahedra. Tb(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(2) atoms.

TbBe13 crystallizes in the cubic Fm-3c space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to twelve equivalent Be(2) atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be(1)-Be(2) bond lengths are 2.14 Å. In the second Be site, Be(2) is bonded to one Be(1), nine equivalent Be(2), and two equivalent Tb(1) atoms to form distorted BeTb2Be10 cuboctahedra that share a cornercorner with one Be(1)Be12 cuboctahedra, corners with twenty-seven equivalent Be(2)Tb2Be10 cuboctahedra, edges with eight equivalent Be(2)Tb2Be10 cuboctahedra, faces with two equivalent Be(1)Be12 cuboctahedra, and faces with twenty-three equivalent Be(2)Tb2Be10 cuboctahedra. There are a spread of Be(2)-Be(2) bond distances ranging from 2.23-2.32 Å. Both Be(2)-Tb(1) bond lengths are 3.01 Å. Tb(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(2) atoms.

[CIF] data_TbBe13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.222 _cell_length_b 7.222 _cell_length_c 7.222 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbBe13 _chemical_formula_sum 'Tb2 Be26' _cell_volume 266.402 _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 0.250 0.250 0.250 1.0 Tb Tb1 1 0.750 0.750 0.750 1.0 Be Be2 1 0.000 0.000 0.000 1.0 Be Be3 1 0.500 0.500 0.500 1.0 Be Be4 1 0.290 0.063 0.937 1.0 Be Be5 1 0.437 0.563 0.790 1.0 Be Be6 1 0.790 0.210 0.437 1.0 Be Be7 1 0.437 0.790 0.210 1.0 Be Be8 1 0.563 0.210 0.790 1.0 Be Be9 1 0.563 0.790 0.437 1.0 Be Be10 1 0.790 0.563 0.210 1.0 Be Be11 1 0.937 0.290 0.063 1.0 Be Be12 1 0.063 0.937 0.290 1.0 Be Be13 1 0.710 0.290 0.937 1.0 Be Be14 1 0.063 0.710 0.937 1.0 Be Be15 1 0.710 0.063 0.290 1.0 Be Be16 1 0.937 0.063 0.710 1.0 Be Be17 1 0.290 0.937 0.710 1.0 Be Be18 1 0.290 0.710 0.063 1.0 Be Be19 1 0.790 0.437 0.563 1.0 Be Be20 1 0.210 0.790 0.563 1.0 Be Be21 1 0.210 0.437 0.790 1.0 Be Be22 1 0.437 0.210 0.563 1.0 Be Be23 1 0.563 0.437 0.210 1.0 Be Be24 1 0.210 0.563 0.437 1.0 Be Be25 1 0.937 0.710 0.290 1.0 Be Be26 1 0.710 0.937 0.063 1.0 Be Be27 1 0.063 0.290 0.710 1.0 [/CIF]

Rh2Se3

Pbcn

orthorhombic

Rh2Se3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. Rh(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Rh(1) atoms to form a mixture of distorted corner and edge-sharing SeRh4 tetrahedra. In the second Se site, Se(2) is bonded to four equivalent Rh(1) atoms to form a mixture of distorted corner and edge-sharing SeRh4 trigonal pyramids.

Rh2Se3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. Rh(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. There is one shorter (2.44 Å) and one longer (2.54 Å) Rh(1)-Se(2) bond length. There are a spread of Rh(1)-Se(1) bond distances ranging from 2.47-2.53 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Rh(1) atoms to form a mixture of distorted corner and edge-sharing SeRh4 tetrahedra. In the second Se site, Se(2) is bonded to four equivalent Rh(1) atoms to form a mixture of distorted corner and edge-sharing SeRh4 trigonal pyramids.

[CIF] data_Rh2Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.335 _cell_length_b 6.469 _cell_length_c 8.959 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh2Se3 _chemical_formula_sum 'Rh8 Se12' _cell_volume 367.117 _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 Rh Rh0 1 0.748 0.533 0.107 1.0 Rh Rh1 1 0.752 0.033 0.393 1.0 Rh Rh2 1 0.752 0.467 0.607 1.0 Rh Rh3 1 0.748 0.967 0.893 1.0 Rh Rh4 1 0.252 0.467 0.893 1.0 Rh Rh5 1 0.248 0.967 0.607 1.0 Rh Rh6 1 0.248 0.533 0.393 1.0 Rh Rh7 1 0.252 0.033 0.107 1.0 Se Se8 1 0.610 0.895 0.151 1.0 Se Se9 1 0.890 0.395 0.349 1.0 Se Se10 1 0.890 0.105 0.651 1.0 Se Se11 1 0.610 0.605 0.849 1.0 Se Se12 1 0.390 0.105 0.849 1.0 Se Se13 1 0.110 0.605 0.651 1.0 Se Se14 1 0.110 0.895 0.349 1.0 Se Se15 1 0.390 0.395 0.151 1.0 Se Se16 1 0.047 0.750 0.000 1.0 Se Se17 1 0.453 0.250 0.500 1.0 Se Se18 1 0.953 0.250 0.000 1.0 Se Se19 1 0.547 0.750 0.500 1.0 [/CIF]

Li3Fe2(SiO4)2

C2

monoclinic

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and an edgeedge with one Fe(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and an edgeedge with one Si(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(1) atom to form a mixture of corner and edge-sharing OLi2FeSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(2) atom to form distorted corner-sharing OLi2FeSi tetrahedra.

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and an edgeedge with one Fe(1)O4 tetrahedra. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.10 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and an edgeedge with one Si(1)O4 tetrahedra. Both Li(2)-O(2) bond lengths are 2.08 Å. Both Li(2)-O(4) bond lengths are 2.04 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.91 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 2.01 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. Both Si(1)-O(2) bond lengths are 1.67 Å. Both Si(1)-O(3) bond lengths are 1.63 Å. In the second Si site, Si(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. Both Si(2)-O(1) bond lengths are 1.64 Å. Both Si(2)-O(4) bond lengths are 1.67 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(1) atom to form a mixture of corner and edge-sharing OLi2FeSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(2) atom to form distorted corner-sharing OLi2FeSi tetrahedra.

[CIF] data_Li3Fe2(SiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.291 _cell_length_b 5.291 _cell_length_c 6.420 _cell_angle_alpha 89.481 _cell_angle_beta 89.481 _cell_angle_gamma 87.622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Fe2(SiO4)2 _chemical_formula_sum 'Li3 Fe2 Si2 O8' _cell_volume 179.580 _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 0.689 0.692 0.248 1.0 Li Li1 1 0.308 0.311 0.752 1.0 Li Li2 1 0.820 0.180 0.500 1.0 Fe Fe3 1 0.676 0.685 0.759 1.0 Fe Fe4 1 0.315 0.324 0.241 1.0 Si Si5 1 0.183 0.817 0.500 1.0 Si Si6 1 0.826 0.174 0.000 1.0 O O7 1 0.770 0.872 0.997 1.0 O O8 1 0.870 0.788 0.508 1.0 O O9 1 0.313 0.686 0.294 1.0 O O10 1 0.314 0.687 0.706 1.0 O O11 1 0.695 0.298 0.214 1.0 O O12 1 0.702 0.305 0.786 1.0 O O13 1 0.128 0.230 0.003 1.0 O O14 1 0.212 0.130 0.492 1.0 [/CIF]

ZrNbTc2

Fm-3m

cubic

ZrNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) atoms. Nb(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Tc(1) atoms. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent Nb(1) atoms.

ZrNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent Tc(1) atoms. All Zr(1)-Tc(1) bond lengths are 2.79 Å. Nb(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Tc(1) atoms. All Nb(1)-Tc(1) bond lengths are 2.79 Å. Tc(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent Nb(1) atoms.

[CIF] data_ZrNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.563 _cell_length_b 4.563 _cell_length_c 4.563 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbTc2 _chemical_formula_sum 'Zr1 Nb1 Tc2' _cell_volume 67.201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.750 0.750 0.750 1.0 Nb Nb1 1 0.250 0.250 0.250 1.0 Tc Tc2 1 0.000 0.000 0.000 1.0 Tc Tc3 1 0.500 0.500 0.500 1.0 [/CIF]

Li3CrO4

P4_122

tetragonal

Li3CrO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_122 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 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 Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom to form OLi5Cr octahedra that share corners with two equivalent O(1)Li5Cr octahedra, corners with four equivalent O(2)Li4Cr2 octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with two equivalent O(2)Li4Cr2 octahedra, corners with four equivalent O(1)Li5Cr octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 5-16°.

Li3CrO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_122 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Li(1)-O(2) bond lengths are 2.11 Å. There are two shorter (2.06 Å) and two longer (2.12 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Both Li(2)-O(2) bond lengths are 2.17 Å. There are two shorter (2.01 Å) and two longer (2.22 Å) Li(2)-O(1) bond lengths. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Li(3)-O(1) bond lengths are 2.07 Å. There are two shorter (2.00 Å) and two longer (2.23 Å) Li(3)-O(2) bond lengths. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 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 Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Both Cr(1)-O(1) bond lengths are 1.77 Å. There are two shorter (1.91 Å) and two longer (2.05 Å) Cr(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom to form OLi5Cr octahedra that share corners with two equivalent O(1)Li5Cr octahedra, corners with four equivalent O(2)Li4Cr2 octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with two equivalent O(2)Li4Cr2 octahedra, corners with four equivalent O(1)Li5Cr octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 5-16°.

[CIF] data_Li3CrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.797 _cell_length_b 5.797 _cell_length_c 8.233 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CrO4 _chemical_formula_sum 'Li12 Cr4 O16' _cell_volume 276.626 _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 0.250 0.000 1.0 Li Li1 1 0.000 0.750 0.000 1.0 Li Li2 1 0.000 0.250 0.500 1.0 Li Li3 1 0.000 0.750 0.500 1.0 Li Li4 1 0.254 0.500 0.250 1.0 Li Li5 1 0.250 0.000 0.750 1.0 Li Li6 1 0.250 0.000 0.250 1.0 Li Li7 1 0.500 0.254 0.500 1.0 Li Li8 1 0.500 0.746 0.000 1.0 Li Li9 1 0.750 0.000 0.750 1.0 Li Li10 1 0.750 0.000 0.250 1.0 Li Li11 1 0.746 0.500 0.750 1.0 Cr Cr12 1 0.224 0.500 0.750 1.0 Cr Cr13 1 0.500 0.224 0.000 1.0 Cr Cr14 1 0.500 0.776 0.500 1.0 Cr Cr15 1 0.776 0.500 0.250 1.0 O O16 1 0.021 0.271 0.743 1.0 O O17 1 0.021 0.729 0.757 1.0 O O18 1 0.270 0.492 0.979 1.0 O O19 1 0.270 0.508 0.521 1.0 O O20 1 0.271 0.021 0.007 1.0 O O21 1 0.271 0.979 0.493 1.0 O O22 1 0.492 0.270 0.771 1.0 O O23 1 0.492 0.730 0.729 1.0 O O24 1 0.508 0.270 0.229 1.0 O O25 1 0.508 0.730 0.271 1.0 O O26 1 0.729 0.979 0.507 1.0 O O27 1 0.729 0.021 0.993 1.0 O O28 1 0.730 0.492 0.021 1.0 O O29 1 0.730 0.508 0.479 1.0 O O30 1 0.979 0.271 0.257 1.0 O O31 1 0.979 0.729 0.243 1.0 [/CIF]

La3In4Ge

I4/mcm

tetragonal

La3In4Ge crystallizes in the tetragonal I4/mcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to eight equivalent In(1) and two equivalent Ge(1) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to six equivalent In(1) and two equivalent Ge(1) atoms. In(1) is bonded in a 8-coordinate geometry to two equivalent La(1), three equivalent La(2), and three equivalent In(1) atoms. Ge(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form corner-sharing GeLa6 octahedra. The corner-sharing octahedral tilt angles range from 0-37°.

La3In4Ge crystallizes in the tetragonal I4/mcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to eight equivalent In(1) and two equivalent Ge(1) atoms. All La(1)-In(1) bond lengths are 3.43 Å. Both La(1)-Ge(1) bond lengths are 3.04 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to six equivalent In(1) and two equivalent Ge(1) atoms. There are two shorter (3.26 Å) and four longer (3.50 Å) La(2)-In(1) bond lengths. Both La(2)-Ge(1) bond lengths are 3.24 Å. In(1) is bonded in a 8-coordinate geometry to two equivalent La(1), three equivalent La(2), and three equivalent In(1) atoms. There are two shorter (2.93 Å) and one longer (3.08 Å) In(1)-In(1) bond length. Ge(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form corner-sharing GeLa6 octahedra. The corner-sharing octahedral tilt angles range from 0-37°.

[CIF] data_La3In4Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.639 _cell_length_b 8.639 _cell_length_c 8.639 _cell_angle_alpha 119.705 _cell_angle_beta 119.705 _cell_angle_gamma 90.512 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3In4Ge _chemical_formula_sum 'La6 In8 Ge2' _cell_volume 457.841 _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 0.750 0.750 0.000 1.0 La La1 1 0.250 0.250 0.000 1.0 La La2 1 0.334 0.834 0.168 1.0 La La3 1 0.666 0.166 0.832 1.0 La La4 1 0.834 0.666 0.500 1.0 La La5 1 0.166 0.334 0.500 1.0 In In6 1 0.957 0.457 0.785 1.0 In In7 1 0.673 0.173 0.215 1.0 In In8 1 0.457 0.673 0.500 1.0 In In9 1 0.173 0.957 0.500 1.0 In In10 1 0.043 0.543 0.215 1.0 In In11 1 0.327 0.827 0.785 1.0 In In12 1 0.543 0.327 0.500 1.0 In In13 1 0.827 0.043 0.500 1.0 Ge Ge14 1 0.000 0.000 0.000 1.0 Ge Ge15 1 0.500 0.500 0.000 1.0 [/CIF]

MgCr2O4

Imma

orthorhombic

MgCr2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, 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 Mg(1)O6 octahedra and corners with six equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Mg(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 Mg(1), one Cr(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms.

MgCr2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. Both Mg(1)-O(2) bond lengths are 2.09 Å. All Mg(1)-O(1) bond lengths are 2.10 Å. There are two inequivalent Cr sites. In the first Cr site, 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 Mg(1)O6 octahedra and corners with six equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. Both Cr(1)-O(1) bond lengths are 1.90 Å. Both Cr(1)-O(2) bond lengths are 1.99 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. Both Cr(2)-O(1) bond lengths are 2.02 Å. All Cr(2)-O(2) bond lengths are 2.03 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 Mg(1), one Cr(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms.

[CIF] data_MgCr2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.933 _cell_length_b 5.933 _cell_length_c 5.933 _cell_angle_alpha 119.167 _cell_angle_beta 116.666 _cell_angle_gamma 93.661 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr2O4 _chemical_formula_sum 'Mg2 Cr4 O8' _cell_volume 151.897 _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 Mg Mg0 1 0.000 0.500 0.500 1.0 Mg Mg1 1 0.500 0.500 0.000 1.0 Cr Cr2 1 0.624 0.874 0.750 1.0 Cr Cr3 1 0.376 0.126 0.250 1.0 Cr Cr4 1 0.000 0.500 0.000 1.0 Cr Cr5 1 0.000 0.000 0.500 1.0 O O6 1 0.249 0.732 0.983 1.0 O O7 1 0.774 0.244 0.530 1.0 O O8 1 0.249 0.266 0.517 1.0 O O9 1 0.214 0.244 0.970 1.0 O O10 1 0.786 0.756 0.030 1.0 O O11 1 0.226 0.756 0.470 1.0 O O12 1 0.751 0.734 0.483 1.0 O O13 1 0.751 0.268 0.017 1.0 [/CIF]

Sr2GaGeN

P2_1/m

monoclinic

Sr2GaGeN crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to two equivalent Ge(1) and three equivalent N(1) atoms. In the second Sr site, Sr(2) is bonded in a 2-coordinate geometry to three equivalent Ge(1) and two equivalent N(1) atoms. Ga(1) is bonded in a distorted single-bond geometry to two equivalent Ge(1) and one N(1) atom. Ge(1) is bonded in a 7-coordinate geometry to two equivalent Sr(1), three equivalent Sr(2), and two equivalent Ga(1) atoms. N(1) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Ga(1) atom to form distorted edge-sharing NSr5Ga octahedra.

Sr2GaGeN crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to two equivalent Ge(1) and three equivalent N(1) atoms. Both Sr(1)-Ge(1) bond lengths are 3.41 Å. There is one shorter (2.52 Å) and two longer (2.78 Å) Sr(1)-N(1) bond lengths. In the second Sr site, Sr(2) is bonded in a 2-coordinate geometry to three equivalent Ge(1) and two equivalent N(1) atoms. All Sr(2)-Ge(1) bond lengths are 3.38 Å. Both Sr(2)-N(1) bond lengths are 2.73 Å. Ga(1) is bonded in a distorted single-bond geometry to two equivalent Ge(1) and one N(1) atom. Both Ga(1)-Ge(1) bond lengths are 2.49 Å. The Ga(1)-N(1) bond length is 1.89 Å. Ge(1) is bonded in a 7-coordinate geometry to two equivalent Sr(1), three equivalent Sr(2), and two equivalent Ga(1) atoms. N(1) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Ga(1) atom to form distorted edge-sharing NSr5Ga octahedra.

[CIF] data_Sr2GaGeN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.103 _cell_length_b 6.962 _cell_length_c 8.816 _cell_angle_alpha 108.573 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GaGeN _chemical_formula_sum 'Sr4 Ga2 Ge2 N2' _cell_volume 238.679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.298 0.034 1.0 Sr Sr1 1 0.750 0.685 0.378 1.0 Sr Sr2 1 0.250 0.315 0.622 1.0 Sr Sr3 1 0.750 0.702 0.966 1.0 Ga Ga4 1 0.250 0.963 0.248 1.0 Ga Ga5 1 0.750 0.037 0.752 1.0 Ge Ge6 1 0.750 0.177 0.300 1.0 Ge Ge7 1 0.250 0.823 0.700 1.0 N N8 1 0.250 0.676 0.171 1.0 N N9 1 0.750 0.324 0.829 1.0 [/CIF]

CeZnPO

R-3m

trigonal

CeZnPO crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a 4-coordinate geometry to three equivalent P(1) and four equivalent O(1) atoms. Zn(1) is bonded to four equivalent P(1) atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. P(1) is bonded in a 7-coordinate geometry to three equivalent Ce(1) and four equivalent Zn(1) atoms. O(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

CeZnPO crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a 4-coordinate geometry to three equivalent P(1) and four equivalent O(1) atoms. All Ce(1)-P(1) bond lengths are 3.08 Å. There is one shorter (2.36 Å) and three longer (2.38 Å) Ce(1)-O(1) bond lengths. Zn(1) is bonded to four equivalent P(1) atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.55 Å) Zn(1)-P(1) bond length. P(1) is bonded in a 7-coordinate geometry to three equivalent Ce(1) and four equivalent Zn(1) atoms. O(1) is bonded to four equivalent Ce(1) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

[CIF] data_CeZnPO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.585 _cell_length_b 10.585 _cell_length_c 10.585 _cell_angle_alpha 21.705 _cell_angle_beta 21.705 _cell_angle_gamma 21.705 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeZnPO _chemical_formula_sum 'Ce2 Zn2 P2 O2' _cell_volume 142.162 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.619 0.619 0.619 1.0 Ce Ce1 1 0.381 0.381 0.381 1.0 Zn Zn2 1 0.196 0.196 0.196 1.0 Zn Zn3 1 0.804 0.804 0.804 1.0 P P4 1 0.114 0.114 0.114 1.0 P P5 1 0.886 0.886 0.886 1.0 O O6 1 0.695 0.695 0.695 1.0 O O7 1 0.305 0.305 0.305 1.0 [/CIF]

LaPtGa

Pnma

orthorhombic

LaPtGa crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 11-coordinate geometry to five equivalent Pt(1) and six equivalent Ga(1) atoms. Pt(1) is bonded in a 9-coordinate geometry to five equivalent La(1) and four equivalent Ga(1) atoms. Ga(1) is bonded in a 10-coordinate geometry to six equivalent La(1) and four equivalent Pt(1) atoms.

LaPtGa crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 11-coordinate geometry to five equivalent Pt(1) and six equivalent Ga(1) atoms. There are a spread of La(1)-Pt(1) bond distances ranging from 2.98-3.30 Å. There are a spread of La(1)-Ga(1) bond distances ranging from 3.13-3.38 Å. Pt(1) is bonded in a 9-coordinate geometry to five equivalent La(1) and four equivalent Ga(1) atoms. There are a spread of Pt(1)-Ga(1) bond distances ranging from 2.68-2.76 Å. Ga(1) is bonded in a 10-coordinate geometry to six equivalent La(1) and four equivalent Pt(1) atoms.

[CIF] data_LaGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.560 _cell_length_b 7.292 _cell_length_c 7.790 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaPt _chemical_formula_sum 'La4 Ga4 Pt4' _cell_volume 259.047 _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 La La0 1 0.250 0.026 0.694 1.0 La La1 1 0.250 0.526 0.806 1.0 La La2 1 0.750 0.974 0.306 1.0 La La3 1 0.750 0.474 0.194 1.0 Ga Ga4 1 0.250 0.163 0.075 1.0 Ga Ga5 1 0.250 0.663 0.425 1.0 Ga Ga6 1 0.750 0.837 0.925 1.0 Ga Ga7 1 0.750 0.337 0.575 1.0 Pt Pt8 1 0.250 0.285 0.400 1.0 Pt Pt9 1 0.250 0.785 0.100 1.0 Pt Pt10 1 0.750 0.715 0.600 1.0 Pt Pt11 1 0.750 0.215 0.900 1.0 [/CIF]

Mg2WMoO6

P2_1/c

monoclinic

Mg2WMoO6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one W(1), and one Mo(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one W(1), and one Mo(1) atom to form distorted corner-sharing OMg2MoW tetrahedra.

Mg2WMoO6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(2) bond length is 2.05 Å. There is one shorter (2.06 Å) and one longer (2.10 Å) Mg(1)-O(3) bond length. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Both W(1)-O(1) bond lengths are 2.00 Å. Both W(1)-O(2) bond lengths are 1.98 Å. Both W(1)-O(3) bond lengths are 2.07 Å. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Both Mo(1)-O(1) bond lengths are 2.16 Å. Both Mo(1)-O(2) bond lengths are 2.14 Å. Both Mo(1)-O(3) bond lengths are 2.19 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one W(1), and one Mo(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one W(1), and one Mo(1) atom to form distorted corner-sharing OMg2MoW tetrahedra.

[CIF] data_Mg2MoWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.343 _cell_length_b 5.428 _cell_length_c 7.787 _cell_angle_alpha 90.000 _cell_angle_beta 89.872 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2MoWO6 _chemical_formula_sum 'Mg4 Mo2 W2 O12' _cell_volume 225.846 _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 0.009 0.037 0.252 1.0 Mg Mg1 1 0.491 0.537 0.248 1.0 Mg Mg2 1 0.991 0.963 0.748 1.0 Mg Mg3 1 0.509 0.463 0.752 1.0 Mo Mo4 1 0.500 0.000 0.000 1.0 Mo Mo5 1 0.000 0.500 0.500 1.0 W W6 1 0.500 0.000 0.500 1.0 W W7 1 0.000 0.500 0.000 1.0 O O8 1 0.658 0.317 0.427 1.0 O O9 1 0.842 0.817 0.073 1.0 O O10 1 0.342 0.683 0.573 1.0 O O11 1 0.158 0.183 0.927 1.0 O O12 1 0.181 0.162 0.566 1.0 O O13 1 0.319 0.662 0.934 1.0 O O14 1 0.819 0.838 0.434 1.0 O O15 1 0.681 0.338 0.066 1.0 O O16 1 0.129 0.406 0.241 1.0 O O17 1 0.371 0.906 0.259 1.0 O O18 1 0.629 0.094 0.741 1.0 O O19 1 0.871 0.594 0.759 1.0 [/CIF]

ErHoPd2

Fm-3m

cubic

ErHoPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent Ho(1) atoms.

ErHoPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. All Er(1)-Pd(1) bond lengths are 3.00 Å. Ho(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. All Ho(1)-Pd(1) bond lengths are 3.00 Å. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent Ho(1) atoms.

[CIF] data_HoErPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.896 _cell_length_b 4.896 _cell_length_c 4.896 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoErPd2 _chemical_formula_sum 'Ho1 Er1 Pd2' _cell_volume 82.996 _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 0.750 0.750 0.750 1.0 Er Er1 1 0.250 0.250 0.250 1.0 Pd Pd2 1 0.000 0.000 0.000 1.0 Pd Pd3 1 0.500 0.500 0.500 1.0 [/CIF]

Ca5BC4Cl3

Cmcm

orthorhombic

Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(2), and two equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded to one C(2), two equivalent C(1), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(3) and three equivalent Ca(2) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(3) atoms.

Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(2), and two equivalent Cl(2) atoms. Both Ca(1)-B(1) bond lengths are 2.59 Å. All Ca(1)-C(2) bond lengths are 2.84 Å. Both Ca(1)-Cl(2) bond lengths are 2.87 Å. In the second Ca site, Ca(2) is bonded to one C(2), two equivalent C(1), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. The Ca(2)-C(2) bond length is 2.40 Å. Both Ca(2)-C(1) bond lengths are 2.54 Å. There are two shorter (2.87 Å) and one longer (2.98 Å) Ca(2)-Cl(1) bond length. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. There is one shorter (2.77 Å) and one longer (2.86 Å) Ca(3)-C(1) bond length. Both Ca(3)-C(2) bond lengths are 2.51 Å. The Ca(3)-Cl(2) bond length is 2.82 Å. Both Ca(3)-Cl(1) bond lengths are 3.16 Å. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(2) atoms. Both B(1)-C(2) bond lengths are 1.45 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom. The C(1)-C(1) bond length is 1.26 Å. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(3) and three equivalent Ca(2) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(3) atoms.

[CIF] data_Ca5BC4Cl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.293 _cell_length_b 7.293 _cell_length_c 18.689 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 149.101 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5BC4Cl3 _chemical_formula_sum 'Ca10 B2 C8 Cl6' _cell_volume 510.490 _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 0.844 0.156 0.250 1.0 Ca Ca1 1 0.637 0.363 0.563 1.0 Ca Ca2 1 0.945 0.055 0.641 1.0 Ca Ca3 1 0.637 0.363 0.937 1.0 Ca Ca4 1 0.945 0.055 0.859 1.0 Ca Ca5 1 0.363 0.637 0.063 1.0 Ca Ca6 1 0.055 0.945 0.359 1.0 Ca Ca7 1 0.363 0.637 0.437 1.0 Ca Ca8 1 0.156 0.844 0.750 1.0 Ca Ca9 1 0.055 0.945 0.141 1.0 B B10 1 0.534 0.466 0.750 1.0 B B11 1 0.466 0.534 0.250 1.0 C C12 1 0.958 0.042 0.012 1.0 C C13 1 0.958 0.042 0.488 1.0 C C14 1 0.042 0.958 0.512 1.0 C C15 1 0.042 0.958 0.988 1.0 C C16 1 0.550 0.450 0.673 1.0 C C17 1 0.550 0.450 0.827 1.0 C C18 1 0.450 0.550 0.173 1.0 C C19 1 0.450 0.550 0.327 1.0 Cl Cl20 1 0.716 0.284 0.085 1.0 Cl Cl21 1 0.716 0.284 0.415 1.0 Cl Cl22 1 0.806 0.194 0.750 1.0 Cl Cl23 1 0.284 0.716 0.585 1.0 Cl Cl24 1 0.194 0.806 0.250 1.0 Cl Cl25 1 0.284 0.716 0.915 1.0 [/CIF]

H4CoO8V2(H2O)2

C2/c

monoclinic

H4CoO8V2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight water molecules inside a H4CoO8V2 framework. In the H4CoO8V2 framework, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. Co(1) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. 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(3) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(1) and one Co(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Co(1), one H(1), and one H(3) atom.

H4CoO8V2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight water molecules inside a H4CoO8V2 framework. In the H4CoO8V2 framework, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. The V(1)-O(2) bond length is 1.69 Å. The V(1)-O(3) bond length is 1.69 Å. There are a spread of V(1)-O(1) bond distances ranging from 1.91-2.05 Å. Co(1) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Co(1)-O(2) bond lengths are 2.21 Å. Both Co(1)-O(3) bond lengths are 2.06 Å. Both Co(1)-O(4) bond lengths are 2.05 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(3) is bonded in a single-bond geometry to one O(4) atom. The H(3)-O(4) bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(1) and one Co(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Co(1), one H(1), and one H(3) atom.

[CIF] data_V2Co(H4O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.069 _cell_length_b 8.409 _cell_length_c 8.409 _cell_angle_alpha 70.866 _cell_angle_beta 72.434 _cell_angle_gamma 72.434 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Co(H4O5)2 _chemical_formula_sum 'V4 Co2 H16 O20' _cell_volume 438.638 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.000 0.500 1.000 1.0 Co Co1 1 0.500 1.000 0.500 1.0 H H2 1 0.164 0.241 0.566 1.0 H H3 1 0.336 0.434 0.759 1.0 H H4 1 0.836 0.759 0.434 1.0 H H5 1 0.664 0.566 0.241 1.0 H H6 1 0.846 0.178 0.546 1.0 H H7 1 0.654 0.454 0.822 1.0 H H8 1 0.154 0.822 0.454 1.0 H H9 1 0.346 0.546 0.178 1.0 H H10 1 0.836 0.438 0.337 1.0 H H11 1 0.664 0.663 0.562 1.0 H H12 1 0.164 0.562 0.663 1.0 H H13 1 0.336 0.337 0.438 1.0 H H14 1 0.038 0.216 0.399 1.0 H H15 1 0.462 0.601 0.784 1.0 H H16 1 0.962 0.784 0.601 1.0 H H17 1 0.538 0.399 0.216 1.0 O O18 1 0.921 0.982 0.902 1.0 O O19 1 0.579 0.098 0.018 1.0 O O20 1 0.079 0.018 0.098 1.0 O O21 1 0.421 0.902 0.982 1.0 O O22 1 0.816 0.340 0.978 1.0 O O23 1 0.684 0.022 0.660 1.0 O O24 1 0.184 0.660 0.022 1.0 O O25 1 0.316 0.978 0.340 1.0 O O26 1 0.190 0.285 0.119 1.0 O O27 1 0.310 0.881 0.715 1.0 O O28 1 0.810 0.715 0.881 1.0 O O29 1 0.690 0.119 0.285 1.0 O O30 1 0.312 0.232 0.533 1.0 O O31 1 0.188 0.467 0.768 1.0 O O32 1 0.688 0.768 0.467 1.0 O O33 1 0.812 0.533 0.232 1.0 O O34 1 0.932 0.264 0.487 1.0 O O35 1 0.568 0.513 0.736 1.0 O O36 1 0.068 0.736 0.513 1.0 O O37 1 0.432 0.487 0.264 1.0 V V38 1 0.693 0.925 0.869 1.0 V V39 1 0.807 0.131 0.075 1.0 V V40 1 0.307 0.075 0.131 1.0 V V41 1 0.193 0.869 0.925 1.0 [/CIF]

Na2VCuF7

Pnma

orthorhombic

Na2VCuF7 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms to form distorted NaF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent V(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, edges with two equivalent Na(1)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. In the second Na site, Na(2) is bonded to one F(1), one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form distorted NaF7 hexagonal pyramids that share corners with two equivalent Na(1)F6 octahedra, corners with two equivalent V(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-73°. V(1) is bonded to one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. Cu(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and edges with two equivalent Na(2)F7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 40-69°. There are five inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one Cu(1) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to one Na(2) and two equivalent Cu(1) atoms. In the third F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one V(1) atom. In the fourth F site, F(3) is bonded to one Na(2), two equivalent Na(1), and one V(1) atom to form corner-sharing FNa3V tetrahedra. In the fifth F site, F(4) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one Cu(1) atom.

Na2VCuF7 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms to form distorted NaF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent V(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, edges with two equivalent Na(1)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. Both Na(1)-F(2) bond lengths are 2.58 Å. Both Na(1)-F(3) bond lengths are 2.43 Å. Both Na(1)-F(5) bond lengths are 2.50 Å. In the second Na site, Na(2) is bonded to one F(1), one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form distorted NaF7 hexagonal pyramids that share corners with two equivalent Na(1)F6 octahedra, corners with two equivalent V(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, edges with two equivalent Na(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-73°. The Na(2)-F(1) bond length is 2.63 Å. The Na(2)-F(2) bond length is 2.26 Å. The Na(2)-F(3) bond length is 2.25 Å. Both Na(2)-F(4) bond lengths are 2.42 Å. Both Na(2)-F(5) bond lengths are 2.69 Å. V(1) is bonded to one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, edges with two equivalent Na(2)F7 hexagonal pyramids, and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. The V(1)-F(2) bond length is 1.99 Å. The V(1)-F(3) bond length is 2.00 Å. Both V(1)-F(4) bond lengths are 1.96 Å. Both V(1)-F(5) bond lengths are 1.97 Å. Cu(1) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Na(2)F7 hexagonal pyramids, corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and edges with two equivalent Na(2)F7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 40-69°. Both Cu(1)-F(1) bond lengths are 1.94 Å. Both Cu(1)-F(4) bond lengths are 2.03 Å. Both Cu(1)-F(5) bond lengths are 2.13 Å. There are five inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one Cu(1) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to one Na(2) and two equivalent Cu(1) atoms. In the third F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one V(1) atom. In the fourth F site, F(3) is bonded to one Na(2), two equivalent Na(1), and one V(1) atom to form corner-sharing FNa3V tetrahedra. In the fifth F site, F(4) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one Cu(1) atom.

[CIF] data_Na2VCuF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.300 _cell_length_b 7.638 _cell_length_c 10.515 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2VCuF7 _chemical_formula_sum 'Na8 V4 Cu4 F28' _cell_volume 586.304 _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 0.500 0.000 1.0 Na Na1 1 0.500 0.500 0.000 1.0 Na Na2 1 0.000 0.000 0.500 1.0 Na Na3 1 0.500 0.000 0.500 1.0 Na Na4 1 0.250 0.223 0.761 1.0 Na Na5 1 0.750 0.777 0.239 1.0 Na Na6 1 0.750 0.723 0.739 1.0 Na Na7 1 0.250 0.277 0.261 1.0 V V8 1 0.250 0.726 0.762 1.0 V V9 1 0.750 0.274 0.238 1.0 V V10 1 0.750 0.226 0.738 1.0 V V11 1 0.250 0.774 0.262 1.0 Cu Cu12 1 0.000 0.000 0.000 1.0 Cu Cu13 1 0.500 0.000 0.000 1.0 Cu Cu14 1 0.000 0.500 0.500 1.0 Cu Cu15 1 0.500 0.500 0.500 1.0 F F16 1 0.250 0.085 0.990 1.0 F F17 1 0.750 0.915 0.010 1.0 F F18 1 0.750 0.585 0.510 1.0 F F19 1 0.250 0.415 0.490 1.0 F F20 1 0.250 0.954 0.670 1.0 F F21 1 0.750 0.046 0.330 1.0 F F22 1 0.750 0.454 0.830 1.0 F F23 1 0.250 0.546 0.170 1.0 F F24 1 0.250 0.493 0.847 1.0 F F25 1 0.750 0.507 0.153 1.0 F F26 1 0.750 0.993 0.653 1.0 F F27 1 0.250 0.007 0.347 1.0 F F28 1 0.952 0.165 0.853 1.0 F F29 1 0.452 0.835 0.147 1.0 F F30 1 0.048 0.665 0.647 1.0 F F31 1 0.548 0.335 0.353 1.0 F F32 1 0.048 0.835 0.147 1.0 F F33 1 0.548 0.165 0.853 1.0 F F34 1 0.952 0.335 0.353 1.0 F F35 1 0.452 0.665 0.647 1.0 F F36 1 0.050 0.779 0.881 1.0 F F37 1 0.550 0.221 0.119 1.0 F F38 1 0.950 0.279 0.619 1.0 F F39 1 0.450 0.721 0.381 1.0 F F40 1 0.950 0.221 0.119 1.0 F F41 1 0.450 0.779 0.881 1.0 F F42 1 0.050 0.721 0.381 1.0 F F43 1 0.550 0.279 0.619 1.0 [/CIF]

Rb3GaCl6

Fm-3m

cubic

Rb3GaCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to twelve equivalent Cl(1) atoms to form distorted RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Rb(2)Cl6 octahedra, and faces with four equivalent Ga(1)Cl6 octahedra. In the second Rb site, Rb(2) is bonded to six equivalent Cl(1) atoms to form RbCl6 octahedra that share corners with six equivalent Ga(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to six equivalent Cl(1) atoms to form GaCl6 octahedra that share corners with six equivalent Rb(2)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 one Rb(2), four equivalent Rb(1), and one Ga(1) atom.

Rb3GaCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to twelve equivalent Cl(1) atoms to form distorted RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Rb(2)Cl6 octahedra, and faces with four equivalent Ga(1)Cl6 octahedra. All Rb(1)-Cl(1) bond lengths are 3.90 Å. In the second Rb site, Rb(2) is bonded to six equivalent Cl(1) atoms to form RbCl6 octahedra that share corners with six equivalent Ga(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Rb(2)-Cl(1) bond lengths are 3.10 Å. Ga(1) is bonded to six equivalent Cl(1) atoms to form GaCl6 octahedra that share corners with six equivalent Rb(2)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ga(1)-Cl(1) bond lengths are 2.40 Å. Cl(1) is bonded in a distorted linear geometry to one Rb(2), four equivalent Rb(1), and one Ga(1) atom.

[CIF] data_Rb3GaCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.765 _cell_length_b 7.765 _cell_length_c 7.765 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3GaCl6 _chemical_formula_sum 'Rb3 Ga1 Cl6' _cell_volume 331.102 _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 Rb Rb2 1 0.500 0.500 0.500 1.0 Ga Ga3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.782 0.218 0.218 1.0 Cl Cl5 1 0.218 0.218 0.782 1.0 Cl Cl6 1 0.218 0.782 0.782 1.0 Cl Cl7 1 0.218 0.782 0.218 1.0 Cl Cl8 1 0.782 0.218 0.782 1.0 Cl Cl9 1 0.782 0.782 0.218 1.0 [/CIF]

BaV6O11

Cmcm

orthorhombic

BaV6O11 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(5), four equivalent O(2), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent V(3)O6 octahedra, edges with three equivalent V(1)O5 trigonal bipyramids, and faces with six equivalent V(2)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form VO5 trigonal bipyramids that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra, corners with six equivalent V(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second V site, V(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra, corners with three equivalent V(1)O5 trigonal bipyramids, faces with three equivalent Ba(1)O12 cuboctahedra, and a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the fourth V site, V(4) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are five inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one V(3), and one V(4) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and two equivalent V(3) atoms. In the fifth O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(4), and two equivalent V(3) atoms.

BaV6O11 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(5), four equivalent O(2), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent V(3)O6 octahedra, edges with three equivalent V(1)O5 trigonal bipyramids, and faces with six equivalent V(2)O6 octahedra. Both Ba(1)-O(3) bond lengths are 2.91 Å. Both Ba(1)-O(5) bond lengths are 2.80 Å. There are two shorter (2.91 Å) and two longer (2.92 Å) Ba(1)-O(2) bond lengths. All Ba(1)-O(4) bond lengths are 2.80 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form VO5 trigonal bipyramids that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra, corners with six equivalent V(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-56°. The V(1)-O(3) bond length is 1.85 Å. Both V(1)-O(1) bond lengths are 2.18 Å. Both V(1)-O(2) bond lengths are 1.85 Å. In the second V site, V(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra, corners with three equivalent V(1)O5 trigonal bipyramids, faces with three equivalent Ba(1)O12 cuboctahedra, and a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The V(2)-O(3) bond length is 2.04 Å. The V(2)-O(5) bond length is 1.94 Å. Both V(2)-O(2) bond lengths are 2.04 Å. Both V(2)-O(4) bond lengths are 1.94 Å. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. Both V(3)-O(1) bond lengths are 2.03 Å. Both V(3)-O(4) bond lengths are 1.96 Å. Both V(3)-O(5) bond lengths are 1.96 Å. In the fourth V site, V(4) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both V(4)-O(1) bond lengths are 2.03 Å. All V(4)-O(4) bond lengths are 1.96 Å. There are five inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one V(3), and one V(4) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), and two equivalent V(3) atoms. In the fifth O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(4), and two equivalent V(3) atoms.

[CIF] data_BaV6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.818 _cell_length_b 5.818 _cell_length_c 13.258 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.005 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaV6O11 _chemical_formula_sum 'Ba2 V12 O22' _cell_volume 388.625 _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 0.667 0.333 0.750 1.0 Ba Ba1 1 0.333 0.667 0.250 1.0 V V2 1 0.666 0.334 0.250 1.0 V V3 1 0.334 0.666 0.750 1.0 V V4 1 0.000 1.000 0.647 1.0 V V5 1 1.000 0.000 0.147 1.0 V V6 1 0.000 1.000 0.853 1.0 V V7 1 1.000 0.000 0.353 1.0 V V8 1 0.500 0.000 0.000 1.0 V V9 1 0.500 0.500 0.500 1.0 V V10 1 0.000 0.500 0.500 1.0 V V11 1 0.000 0.500 0.000 1.0 V V12 1 0.500 0.500 0.000 1.0 V V13 1 0.500 0.000 0.500 1.0 O O14 1 0.667 0.333 0.086 1.0 O O15 1 0.333 0.667 0.586 1.0 O O16 1 0.667 0.333 0.414 1.0 O O17 1 0.333 0.667 0.914 1.0 O O18 1 0.850 0.701 0.250 1.0 O O19 1 0.150 0.850 0.750 1.0 O O20 1 0.701 0.850 0.750 1.0 O O21 1 0.299 0.150 0.250 1.0 O O22 1 0.850 0.150 0.250 1.0 O O23 1 0.150 0.299 0.750 1.0 O O24 1 0.830 0.659 0.579 1.0 O O25 1 0.170 0.830 0.079 1.0 O O26 1 0.659 0.830 0.079 1.0 O O27 1 0.341 0.170 0.579 1.0 O O28 1 0.170 0.341 0.421 1.0 O O29 1 0.830 0.170 0.921 1.0 O O30 1 0.341 0.170 0.921 1.0 O O31 1 0.659 0.830 0.421 1.0 O O32 1 0.170 0.830 0.421 1.0 O O33 1 0.830 0.659 0.921 1.0 O O34 1 0.170 0.341 0.079 1.0 O O35 1 0.830 0.170 0.579 1.0 [/CIF]

Cs2AuAgCl6

Fm-3m

cubic

Cs2AuAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Au(1)Cl6 octahedra, and faces with four equivalent Ag(1)Cl6 octahedra. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Ag(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent Cl(1) atoms to form AgCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Au(1), and one Ag(1) atom to form a mixture of distorted corner, edge, and face-sharing ClCs4AgAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Cs2AuAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Au(1)Cl6 octahedra, and faces with four equivalent Ag(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.69 Å. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Ag(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Au(1)-Cl(1) bond lengths are 2.58 Å. Ag(1) is bonded to six equivalent Cl(1) atoms to form AgCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-Cl(1) bond lengths are 2.65 Å. Cl(1) is bonded to four equivalent Cs(1), one Au(1), and one Ag(1) atom to form a mixture of distorted corner, edge, and face-sharing ClCs4AgAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Cs2AgAuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.383 _cell_length_b 7.383 _cell_length_c 7.383 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2AgAuCl6 _chemical_formula_sum 'Cs2 Ag1 Au1 Cl6' _cell_volume 284.556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 Au Au3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.753 0.753 0.247 1.0 Cl Cl5 1 0.247 0.753 0.753 1.0 Cl Cl6 1 0.247 0.247 0.753 1.0 Cl Cl7 1 0.753 0.247 0.753 1.0 Cl Cl8 1 0.247 0.753 0.247 1.0 Cl Cl9 1 0.753 0.247 0.247 1.0 [/CIF]

MgV4O7F5

P1

triclinic

MgV4O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(4) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one F(2), and one F(4) atom. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one F(3), and one F(5) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. In the third V site, V(3) is bonded to one O(4), one O(6), one O(7), one F(1), one F(2), and one F(4) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. In the fourth V site, V(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent V(3)O3F3 octahedra and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom.

MgV4O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(4) atom. The Mg(1)-O(2) bond length is 2.14 Å. The Mg(1)-O(4) bond length is 2.08 Å. The Mg(1)-O(5) bond length is 2.03 Å. The Mg(1)-O(6) bond length is 2.18 Å. The Mg(1)-F(1) bond length is 2.02 Å. The Mg(1)-F(4) bond length is 2.11 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one F(2), and one F(4) atom. The V(1)-O(2) bond length is 2.28 Å. The V(1)-O(3) bond length is 1.66 Å. The V(1)-O(4) bond length is 1.79 Å. The V(1)-O(6) bond length is 1.78 Å. The V(1)-F(2) bond length is 1.96 Å. The V(1)-F(4) bond length is 2.24 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one F(3), and one F(5) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. The V(2)-O(1) bond length is 1.91 Å. The V(2)-O(2) bond length is 1.71 Å. The V(2)-O(3) bond length is 2.22 Å. The V(2)-O(5) bond length is 2.06 Å. The V(2)-F(3) bond length is 1.99 Å. The V(2)-F(5) bond length is 1.94 Å. In the third V site, V(3) is bonded to one O(4), one O(6), one O(7), one F(1), one F(2), and one F(4) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. The V(3)-O(4) bond length is 1.98 Å. The V(3)-O(6) bond length is 1.93 Å. The V(3)-O(7) bond length is 1.68 Å. The V(3)-F(1) bond length is 2.15 Å. The V(3)-F(2) bond length is 2.01 Å. The V(3)-F(4) bond length is 2.01 Å. In the fourth V site, V(4) is bonded to one O(1), one O(5), one O(7), one F(1), one F(3), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent V(3)O3F3 octahedra and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. The V(4)-O(1) bond length is 1.77 Å. The V(4)-O(5) bond length is 1.84 Å. The V(4)-O(7) bond length is 1.94 Å. The V(4)-F(1) bond length is 2.18 Å. The V(4)-F(3) bond length is 1.98 Å. The V(4)-F(5) bond length is 2.04 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom.

[CIF] data_MgV4O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.139 _cell_length_b 7.591 _cell_length_c 5.378 _cell_angle_alpha 93.168 _cell_angle_beta 87.291 _cell_angle_gamma 91.991 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV4O7F5 _chemical_formula_sum 'Mg1 V4 O7 F5' _cell_volume 209.132 _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 0.496 0.289 0.907 1.0 V V1 1 0.453 0.519 0.478 1.0 V V2 1 0.513 0.021 0.499 1.0 V V3 1 0.024 0.523 0.003 1.0 V V4 1 0.998 0.987 0.001 1.0 O O5 1 0.717 0.962 0.201 1.0 O O6 1 0.594 0.241 0.518 1.0 O O7 1 0.408 0.734 0.495 1.0 O O8 1 0.312 0.440 0.193 1.0 O O9 1 0.297 0.059 0.828 1.0 O O10 1 0.227 0.442 0.711 1.0 O O11 1 0.089 0.741 0.999 1.0 F F12 1 0.867 0.257 0.999 1.0 F F13 1 0.805 0.533 0.323 1.0 F F14 1 0.801 0.942 0.695 1.0 F F15 1 0.696 0.526 0.814 1.0 F F16 1 0.202 0.041 0.313 1.0 [/CIF]

Ca2FeO8Cl

P-1

triclinic

Ca2FeO8Cl crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and three equivalent O(1) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(1), and one O(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one O(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one O(1), and one Cl(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. Cl(1) is bonded in a linear geometry to two equivalent O(3) atoms.

Ca2FeO8Cl crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and three equivalent O(1) atoms. The Ca(1)-O(3) bond length is 2.28 Å. There is one shorter (2.45 Å) and one longer (2.51 Å) Ca(1)-O(2) bond length. Both Ca(1)-O(4) bond lengths are 2.33 Å. There are a spread of Ca(1)-O(1) bond distances ranging from 2.50-2.64 Å. Fe(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Fe(1)-O(1) bond lengths are 1.92 Å. Both Fe(1)-O(2) bond lengths are 2.07 Å. Both Fe(1)-O(3) bond lengths are 1.91 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(1), and one O(3) atom. The O(1)-O(3) bond length is 1.87 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one O(2) atom. The O(2)-O(2) bond length is 1.40 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one O(1), and one Cl(1) atom. The O(3)-Cl(1) bond length is 2.16 Å. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. Cl(1) is bonded in a linear geometry to two equivalent O(3) atoms.

[CIF] data_Ca2FeClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.882 _cell_length_b 6.210 _cell_length_c 7.153 _cell_angle_alpha 65.798 _cell_angle_beta 74.550 _cell_angle_gamma 67.305 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeClO8 _chemical_formula_sum 'Ca2 Fe1 Cl1 O8' _cell_volume 180.962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.358 0.435 0.811 1.0 Ca Ca1 1 0.642 0.565 0.189 1.0 Fe Fe2 1 0.000 0.000 0.000 1.0 Cl Cl3 1 0.000 0.000 0.500 1.0 O O4 1 0.866 0.356 0.903 1.0 O O5 1 0.449 0.976 0.931 1.0 O O6 1 0.066 0.820 0.821 1.0 O O7 1 0.134 0.644 0.097 1.0 O O8 1 0.551 0.024 0.069 1.0 O O9 1 0.934 0.180 0.179 1.0 O O10 1 0.576 0.648 0.491 1.0 O O11 1 0.424 0.352 0.509 1.0 [/CIF]

Rb3Os2Br9

P6_3/mmc

hexagonal

Rb3Os2Br9 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to three equivalent Br(1) and nine equivalent Br(2) atoms to form distorted RbBr12 cuboctahedra that share corners with three equivalent Rb(2)Br12 cuboctahedra, corners with six equivalent Rb(1)Br12 cuboctahedra, corners with three equivalent Os(1)Br6 octahedra, faces with three equivalent Rb(2)Br12 cuboctahedra, faces with four equivalent Rb(1)Br12 cuboctahedra, and faces with four equivalent Os(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Rb site, Rb(2) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with six equivalent Rb(2)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with six equivalent Os(1)Br6 octahedra. Os(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form OsBr6 octahedra that share corners with three equivalent Rb(1)Br12 cuboctahedra, faces with three equivalent Rb(2)Br12 cuboctahedra, faces with four equivalent Rb(1)Br12 cuboctahedra, and a faceface with one Os(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Os(1) atoms. In the second Br site, Br(2) is bonded to one Rb(2), three equivalent Rb(1), and one Os(1) atom to form a mixture of distorted corner, edge, and face-sharing BrRb4Os square pyramids.

Rb3Os2Br9 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to three equivalent Br(1) and nine equivalent Br(2) atoms to form distorted RbBr12 cuboctahedra that share corners with three equivalent Rb(2)Br12 cuboctahedra, corners with six equivalent Rb(1)Br12 cuboctahedra, corners with three equivalent Os(1)Br6 octahedra, faces with three equivalent Rb(2)Br12 cuboctahedra, faces with four equivalent Rb(1)Br12 cuboctahedra, and faces with four equivalent Os(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Rb(1)-Br(1) bond lengths are 4.02 Å. There are three shorter (3.56 Å) and six longer (3.79 Å) Rb(1)-Br(2) bond lengths. In the second Rb site, Rb(2) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with six equivalent Rb(2)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with six equivalent Os(1)Br6 octahedra. All Rb(2)-Br(1) bond lengths are 3.74 Å. All Rb(2)-Br(2) bond lengths are 3.62 Å. Os(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form OsBr6 octahedra that share corners with three equivalent Rb(1)Br12 cuboctahedra, faces with three equivalent Rb(2)Br12 cuboctahedra, faces with four equivalent Rb(1)Br12 cuboctahedra, and a faceface with one Os(1)Br6 octahedra. All Os(1)-Br(1) bond lengths are 2.54 Å. All Os(1)-Br(2) bond lengths are 2.51 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Os(1) atoms. In the second Br site, Br(2) is bonded to one Rb(2), three equivalent Rb(1), and one Os(1) atom to form a mixture of distorted corner, edge, and face-sharing BrRb4Os square pyramids.

[CIF] data_Rb3Os2Br9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.489 _cell_length_b 7.489 _cell_length_c 18.221 _cell_angle_alpha 89.999 _cell_angle_beta 90.002 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Os2Br9 _chemical_formula_sum 'Rb6 Os4 Br18' _cell_volume 884.911 _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 0.333 0.667 0.564 1.0 Rb Rb1 1 0.667 0.333 0.064 1.0 Rb Rb2 1 0.667 0.333 0.436 1.0 Rb Rb3 1 0.333 0.667 0.936 1.0 Rb Rb4 1 0.000 0.000 0.250 1.0 Rb Rb5 1 0.000 0.000 0.750 1.0 Os Os6 1 0.667 0.333 0.824 1.0 Os Os7 1 0.333 0.667 0.324 1.0 Os Os8 1 0.333 0.667 0.176 1.0 Os Os9 1 0.667 0.333 0.676 1.0 Br Br10 1 0.499 0.999 0.250 1.0 Br Br11 1 0.501 0.499 0.750 1.0 Br Br12 1 0.999 0.499 0.750 1.0 Br Br13 1 0.001 0.501 0.250 1.0 Br Br14 1 0.499 0.501 0.250 1.0 Br Br15 1 0.501 0.001 0.750 1.0 Br Br16 1 0.824 0.176 0.904 1.0 Br Br17 1 0.824 0.648 0.904 1.0 Br Br18 1 0.352 0.176 0.904 1.0 Br Br19 1 0.648 0.824 0.404 1.0 Br Br20 1 0.824 0.648 0.596 1.0 Br Br21 1 0.176 0.824 0.096 1.0 Br Br22 1 0.648 0.824 0.096 1.0 Br Br23 1 0.352 0.176 0.596 1.0 Br Br24 1 0.824 0.176 0.596 1.0 Br Br25 1 0.176 0.352 0.404 1.0 Br Br26 1 0.176 0.824 0.404 1.0 Br Br27 1 0.176 0.352 0.096 1.0 [/CIF]

NaNb2PO8

P2_1

monoclinic

NaNb2PO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(7), and one O(8) atom. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Nb(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the second Nb site, Nb(2) is bonded to one O(11), one O(13), one O(14), one O(2), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Nb(4)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-23°. In the third Nb site, Nb(3) is bonded to one O(1), one O(3), one O(5), one O(9), and two equivalent O(16) atoms to form NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(12), one O(13), one O(2), one O(4), and one O(8) atom to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-23°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(14), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-34°. In the second P site, P(2) is bonded to one O(1), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Nb(3)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-25°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Nb(3), and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Nb(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one Nb(1), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Nb(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(2), one Nb(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Na(1), one Nb(1), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Na(2), one Nb(2), and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Nb(4), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Na(2), one Nb(2), and one Nb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one Nb(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Nb(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to two equivalent Nb(3) atoms.

NaNb2PO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(9) atom. The Na(1)-O(1) bond length is 2.49 Å. The Na(1)-O(10) bond length is 2.61 Å. The Na(1)-O(12) bond length is 2.76 Å. The Na(1)-O(4) bond length is 2.39 Å. The Na(1)-O(5) bond length is 2.53 Å. The Na(1)-O(9) bond length is 2.55 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(7), and one O(8) atom. The Na(2)-O(11) bond length is 2.68 Å. The Na(2)-O(12) bond length is 2.87 Å. The Na(2)-O(13) bond length is 2.47 Å. The Na(2)-O(14) bond length is 2.49 Å. The Na(2)-O(15) bond length is 2.52 Å. The Na(2)-O(7) bond length is 2.53 Å. The Na(2)-O(8) bond length is 2.66 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Nb(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-20°. The Nb(1)-O(10) bond length is 2.08 Å. The Nb(1)-O(15) bond length is 2.18 Å. The Nb(1)-O(3) bond length is 1.95 Å. The Nb(1)-O(5) bond length is 1.87 Å. The Nb(1)-O(7) bond length is 2.23 Å. The Nb(1)-O(9) bond length is 1.85 Å. In the second Nb site, Nb(2) is bonded to one O(11), one O(13), one O(14), one O(2), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Nb(4)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-23°. The Nb(2)-O(11) bond length is 2.00 Å. The Nb(2)-O(13) bond length is 2.17 Å. The Nb(2)-O(14) bond length is 2.14 Å. The Nb(2)-O(2) bond length is 1.91 Å. There is one shorter (1.87 Å) and one longer (1.99 Å) Nb(2)-O(6) bond length. In the third Nb site, Nb(3) is bonded to one O(1), one O(3), one O(5), one O(9), and two equivalent O(16) atoms to form NbO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-20°. The Nb(3)-O(1) bond length is 2.15 Å. The Nb(3)-O(3) bond length is 1.90 Å. The Nb(3)-O(5) bond length is 2.05 Å. The Nb(3)-O(9) bond length is 2.11 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) Nb(3)-O(16) bond length. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(12), one O(13), one O(2), one O(4), and one O(8) atom to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-23°. The Nb(4)-O(11) bond length is 1.90 Å. The Nb(4)-O(12) bond length is 2.24 Å. The Nb(4)-O(13) bond length is 1.84 Å. The Nb(4)-O(2) bond length is 1.94 Å. The Nb(4)-O(4) bond length is 2.20 Å. The Nb(4)-O(8) bond length is 2.08 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(14), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-34°. The P(1)-O(10) bond length is 1.57 Å. The P(1)-O(12) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Nb(3)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-25°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(15) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.56 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Nb(3), and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Nb(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one Nb(1), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Nb(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(2), one Nb(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Na(1), one Nb(1), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Na(2), one Nb(2), and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Nb(4), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Na(2), one Nb(2), and one Nb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one Nb(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Nb(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to two equivalent Nb(3) atoms.

[CIF] data_NaNb2PO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.511 _cell_length_b 6.852 _cell_length_c 18.247 _cell_angle_alpha 89.767 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNb2PO8 _chemical_formula_sum 'Na4 Nb8 P4 O32' _cell_volume 689.023 _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 0.714 0.288 0.716 1.0 Na Na1 1 0.250 0.789 0.783 1.0 Na Na2 1 0.750 0.211 0.217 1.0 Na Na3 1 0.214 0.712 0.284 1.0 Nb Nb4 1 0.234 0.490 0.627 1.0 Nb Nb5 1 0.748 0.339 0.039 1.0 Nb Nb6 1 0.744 0.164 0.539 1.0 Nb Nb7 1 0.241 0.009 0.126 1.0 Nb Nb8 1 0.244 0.836 0.461 1.0 Nb Nb9 1 0.734 0.510 0.373 1.0 Nb Nb10 1 0.741 0.991 0.874 1.0 Nb Nb11 1 0.248 0.661 0.961 1.0 P P12 1 0.721 0.692 0.186 1.0 P P13 1 0.221 0.308 0.814 1.0 P P14 1 0.733 0.810 0.687 1.0 P P15 1 0.233 0.190 0.313 1.0 O O16 1 0.746 0.992 0.638 1.0 O O17 1 0.236 0.842 0.040 1.0 O O18 1 0.222 0.658 0.541 1.0 O O19 1 0.246 0.008 0.362 1.0 O O20 1 0.466 0.787 0.181 1.0 O O21 1 0.470 0.668 0.398 1.0 O O22 1 0.947 0.523 0.992 1.0 O O23 1 0.966 0.213 0.819 1.0 O O24 1 0.465 0.315 0.318 1.0 O O25 1 0.965 0.685 0.682 1.0 O O26 1 0.715 0.884 0.768 1.0 O O27 1 0.479 0.325 0.596 1.0 O O28 1 0.970 0.332 0.602 1.0 O O29 1 0.447 0.477 0.008 1.0 O O30 1 0.257 0.377 0.733 1.0 O O31 1 0.507 0.808 0.908 1.0 O O32 1 0.426 0.163 0.830 1.0 O O33 1 0.007 0.192 0.092 1.0 O O34 1 0.013 0.847 0.896 1.0 O O35 1 0.736 0.158 0.960 1.0 O O36 1 0.735 0.508 0.138 1.0 O O37 1 0.499 0.691 0.674 1.0 O O38 1 0.513 0.153 0.104 1.0 O O39 1 0.757 0.623 0.267 1.0 O O40 1 0.003 0.017 0.498 1.0 O O41 1 0.215 0.116 0.232 1.0 O O42 1 0.999 0.309 0.326 1.0 O O43 1 0.979 0.675 0.404 1.0 O O44 1 0.503 0.983 0.502 1.0 O O45 1 0.235 0.492 0.862 1.0 O O46 1 0.722 0.342 0.459 1.0 O O47 1 0.926 0.837 0.170 1.0 [/CIF]

MgCo6O7F5

P1

triclinic

MgCo6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(7), one F(1), one F(3), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Co(1)O3F3 octahedra, corners with two equivalent Co(3)O3F3 octahedra, and faces with two equivalent Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(6), one O(7), one F(1), one F(2), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, an edgeedge with one Co(2)O3F3 octahedra, and an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(7), one F(1), one F(3), and one F(5) atom to form CoO3F3 octahedra that share an edgeedge with one Co(1)O3F3 octahedra, an edgeedge with one Co(3)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(4), one O(5), one F(2), one F(4), and one F(5) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, an edgeedge with one Co(1)O3F3 octahedra, and an edgeedge with one Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and one F(3) atom. In the fifth Co site, Co(5) is bonded to one O(3), one O(4), one O(5), one O(6), one F(2), and one F(4) atom to form distorted corner-sharing CoO4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. In the sixth Co site, Co(6) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one F(3), and one F(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(6) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Mg(1), one Co(2), one Co(4), and one Co(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one Co(5) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), one Co(3), and one Co(6) atom.

MgCo6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(7), one F(1), one F(3), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Co(1)O3F3 octahedra, corners with two equivalent Co(3)O3F3 octahedra, and faces with two equivalent Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(2) bond length is 1.98 Å. The Mg(1)-O(7) bond length is 2.07 Å. The Mg(1)-F(1) bond length is 2.01 Å. The Mg(1)-F(3) bond length is 1.95 Å. The Mg(1)-F(5) bond length is 2.01 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(6), one O(7), one F(1), one F(2), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, an edgeedge with one Co(2)O3F3 octahedra, and an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. The Co(1)-O(3) bond length is 1.97 Å. The Co(1)-O(6) bond length is 1.93 Å. The Co(1)-O(7) bond length is 2.02 Å. The Co(1)-F(1) bond length is 2.09 Å. The Co(1)-F(2) bond length is 2.09 Å. The Co(1)-F(4) bond length is 1.96 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(7), one F(1), one F(3), and one F(5) atom to form CoO3F3 octahedra that share an edgeedge with one Co(1)O3F3 octahedra, an edgeedge with one Co(3)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The Co(2)-O(1) bond length is 1.89 Å. The Co(2)-O(2) bond length is 1.90 Å. The Co(2)-O(7) bond length is 1.92 Å. The Co(2)-F(1) bond length is 2.03 Å. The Co(2)-F(3) bond length is 2.08 Å. The Co(2)-F(5) bond length is 2.12 Å. In the third Co site, Co(3) is bonded to one O(1), one O(4), one O(5), one F(2), one F(4), and one F(5) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, an edgeedge with one Co(1)O3F3 octahedra, and an edgeedge with one Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. The Co(3)-O(1) bond length is 2.05 Å. The Co(3)-O(4) bond length is 2.03 Å. The Co(3)-O(5) bond length is 2.05 Å. The Co(3)-F(2) bond length is 2.05 Å. The Co(3)-F(4) bond length is 2.07 Å. The Co(3)-F(5) bond length is 2.16 Å. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and one F(3) atom. The Co(4)-O(2) bond length is 2.01 Å. The Co(4)-O(3) bond length is 1.92 Å. The Co(4)-O(6) bond length is 1.97 Å. The Co(4)-O(7) bond length is 1.99 Å. The Co(4)-F(3) bond length is 2.52 Å. In the fifth Co site, Co(5) is bonded to one O(3), one O(4), one O(5), one O(6), one F(2), and one F(4) atom to form distorted corner-sharing CoO4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. The Co(5)-O(3) bond length is 1.86 Å. The Co(5)-O(4) bond length is 1.84 Å. The Co(5)-O(5) bond length is 1.85 Å. The Co(5)-O(6) bond length is 1.90 Å. The Co(5)-F(2) bond length is 2.15 Å. The Co(5)-F(4) bond length is 2.50 Å. In the sixth Co site, Co(6) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one F(3), and one F(5) atom. The Co(6)-O(1) bond length is 2.00 Å. The Co(6)-O(2) bond length is 1.94 Å. The Co(6)-O(4) bond length is 1.83 Å. The Co(6)-O(5) bond length is 1.82 Å. The Co(6)-F(3) bond length is 2.02 Å. The Co(6)-F(5) bond length is 2.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(6) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Mg(1), one Co(2), one Co(4), and one Co(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one Co(5) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), one Co(3), and one Co(6) atom.

[CIF] data_MgCo6O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.902 _cell_length_b 4.959 _cell_length_c 8.750 _cell_angle_alpha 89.095 _cell_angle_beta 88.876 _cell_angle_gamma 98.189 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo6O7F5 _chemical_formula_sum 'Mg1 Co6 O7 F5' _cell_volume 210.438 _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 0.002 0.510 0.337 1.0 Co Co1 1 0.968 0.991 0.005 1.0 Co Co2 1 0.051 0.024 0.341 1.0 Co Co3 1 0.007 0.993 0.666 1.0 Co Co4 1 0.541 0.392 0.145 1.0 Co Co5 1 0.469 0.511 0.835 1.0 Co Co6 1 0.461 0.547 0.519 1.0 O O7 1 0.178 0.796 0.491 1.0 O O8 1 0.336 0.327 0.346 1.0 O O9 1 0.299 0.265 0.983 1.0 O O10 1 0.299 0.327 0.675 1.0 O O11 1 0.662 0.706 0.675 1.0 O O12 1 0.676 0.687 0.996 1.0 O O13 1 0.865 0.204 0.187 1.0 F F14 1 0.156 0.779 0.172 1.0 F F15 1 0.170 0.788 0.839 1.0 F F16 1 0.702 0.730 0.347 1.0 F F17 1 0.809 0.181 0.837 1.0 F F18 1 0.835 0.240 0.498 1.0 [/CIF]

CeNi2B3

I4mm

tetragonal

CeNi2B3 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. In the third Ce site, Ce(3) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ni(2), two equivalent B(1), and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(2), two equivalent Ni(1), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 5-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(1), one Ni(2), one B(2), and two equivalent B(1) atoms.

CeNi2B3 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. Both Ce(1)-Ni(1) bond lengths are 2.98 Å. All Ce(1)-Ni(2) bond lengths are 2.86 Å. All Ce(1)-B(2) bond lengths are 2.89 Å. There are four shorter (2.95 Å) and four longer (3.20 Å) Ce(1)-B(1) bond lengths. In the second Ce site, Ce(2) is bonded in a 16-coordinate geometry to four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. All Ce(2)-Ni(2) bond lengths are 2.86 Å. All Ce(2)-B(2) bond lengths are 2.97 Å. All Ce(2)-B(1) bond lengths are 2.81 Å. In the third Ce site, Ce(3) is bonded in a 20-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent B(2), and eight equivalent B(1) atoms. All Ce(3)-Ni(1) bond lengths are 3.22 Å. All Ce(3)-Ni(2) bond lengths are 2.96 Å. All Ce(3)-B(2) bond lengths are 2.94 Å. All Ce(3)-B(1) bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(3), two equivalent Ni(2), two equivalent B(1), and two equivalent B(2) atoms. Both Ni(1)-Ni(2) bond lengths are 2.47 Å. Both Ni(1)-B(1) bond lengths are 2.14 Å. Both Ni(1)-B(2) bond lengths are 2.07 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. The Ni(2)-B(2) bond length is 1.98 Å. Both Ni(2)-B(1) bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(2), two equivalent Ni(1), and two equivalent B(1) atoms. Both B(2)-B(1) bond lengths are 1.74 Å. In the second B site, B(1) is bonded in a 5-coordinate geometry to one Ce(2), one Ce(3), two equivalent Ce(1), one Ni(1), one Ni(2), one B(2), and two equivalent B(1) atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B(1)-B(1) bond length.

[CIF] data_CeNi2B3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.218 _cell_length_b 7.218 _cell_length_c 7.218 _cell_angle_alpha 116.125 _cell_angle_beta 116.125 _cell_angle_gamma 96.854 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeNi2B3 _chemical_formula_sum 'Ce4 Ni8 B12' _cell_volume 279.306 _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 0.742 0.242 0.500 1.0 Ce Ce1 1 0.242 0.742 0.500 1.0 Ce Ce2 1 0.184 0.184 0.000 1.0 Ce Ce3 1 0.802 0.802 0.000 1.0 Ni Ni4 1 0.519 0.746 0.227 1.0 Ni Ni5 1 0.519 0.293 0.773 1.0 Ni Ni6 1 0.293 0.519 0.773 1.0 Ni Ni7 1 0.746 0.519 0.227 1.0 Ni Ni8 1 0.109 0.109 0.545 1.0 Ni Ni9 1 0.563 0.563 0.455 1.0 Ni Ni10 1 0.563 0.109 0.000 1.0 Ni Ni11 1 0.109 0.563 0.000 1.0 B B12 1 0.899 0.735 0.618 1.0 B B13 1 0.118 0.281 0.382 1.0 B B14 1 0.118 0.735 0.836 1.0 B B15 1 0.899 0.281 0.164 1.0 B B16 1 0.281 0.899 0.164 1.0 B B17 1 0.735 0.118 0.836 1.0 B B18 1 0.735 0.899 0.618 1.0 B B19 1 0.281 0.118 0.382 1.0 B B20 1 0.864 0.864 0.457 1.0 B B21 1 0.408 0.408 0.543 1.0 B B22 1 0.408 0.864 0.000 1.0 B B23 1 0.864 0.408 0.000 1.0 [/CIF]

CeMg2

Cmcm

orthorhombic

CeMg2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 12-coordinate geometry to seven equivalent Mg(1) and five equivalent Ce(1) atoms. Ce(1) is bonded to ten equivalent Mg(1) and two equivalent Ce(1) atoms to form a mixture of edge and face-sharing CeCe2Mg10 cuboctahedra.

CeMg2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 12-coordinate geometry to seven equivalent Mg(1) and five equivalent Ce(1) atoms. There are a spread of Mg(1)-Mg(1) bond distances ranging from 3.09-3.55 Å. There are a spread of Mg(1)-Ce(1) bond distances ranging from 3.38-3.54 Å. Ce(1) is bonded to ten equivalent Mg(1) and two equivalent Ce(1) atoms to form a mixture of edge and face-sharing CeCe2Mg10 cuboctahedra. Both Ce(1)-Ce(1) bond lengths are 2.98 Å.

[CIF] data_CeMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.956 _cell_length_b 5.956 _cell_length_c 5.126 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.210 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg2 _chemical_formula_sum 'Ce2 Mg4' _cell_volume 157.153 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.629 0.629 0.750 1.0 Ce Ce1 1 0.371 0.371 0.250 1.0 Mg Mg2 1 0.973 0.317 0.750 1.0 Mg Mg3 1 0.317 0.973 0.750 1.0 Mg Mg4 1 0.683 0.027 0.250 1.0 Mg Mg5 1 0.027 0.683 0.250 1.0 [/CIF]

Rb2Ba6Sb5HO

I4/mcm

tetragonal

Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a 8-coordinate geometry to six equivalent Sb(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to two equivalent Sb(2), three equivalent Sb(1), and one O(1) atom. In the second Ba site, Ba(2) is bonded to four equivalent Sb(1) and one H(1) atom to form distorted corner-sharing BaSb4H square pyramids. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to three equivalent Rb(1), two equivalent Ba(2), three equivalent Ba(1), and one Sb(1) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. H(1) is bonded in a linear geometry to two equivalent Ba(2) atoms. O(1) is bonded in a tetrahedral geometry to four equivalent Ba(1) atoms.

Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a 8-coordinate geometry to six equivalent Sb(1) atoms. There are four shorter (3.89 Å) and two longer (4.00 Å) Rb(1)-Sb(1) bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to two equivalent Sb(2), three equivalent Sb(1), and one O(1) atom. Both Ba(1)-Sb(2) bond lengths are 3.71 Å. There are two shorter (3.58 Å) and one longer (3.85 Å) Ba(1)-Sb(1) bond length. The Ba(1)-O(1) bond length is 2.56 Å. In the second Ba site, Ba(2) is bonded to four equivalent Sb(1) and one H(1) atom to form distorted corner-sharing BaSb4H square pyramids. All Ba(2)-Sb(1) bond lengths are 3.58 Å. The Ba(2)-H(1) bond length is 2.64 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to three equivalent Rb(1), two equivalent Ba(2), three equivalent Ba(1), and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 2.91 Å. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. H(1) is bonded in a linear geometry to two equivalent Ba(2) atoms. O(1) is bonded in a tetrahedral geometry to four equivalent Ba(1) atoms.

[CIF] data_Rb2Ba6Sb5HO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.578 _cell_length_b 15.578 _cell_length_c 15.578 _cell_angle_alpha 146.807 _cell_angle_beta 146.807 _cell_angle_gamma 47.650 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ba6Sb5HO _chemical_formula_sum 'Rb4 Ba12 Sb10 H2 O2' _cell_volume 1128.549 _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 0.667 0.167 0.835 1.0 Rb Rb1 1 0.333 0.833 0.165 1.0 Rb Rb2 1 0.167 0.333 0.500 1.0 Rb Rb3 1 0.833 0.667 0.500 1.0 Ba Ba4 1 0.465 0.965 0.817 1.0 Ba Ba5 1 0.148 0.648 0.183 1.0 Ba Ba6 1 0.965 0.148 0.500 1.0 Ba Ba7 1 0.648 0.465 0.500 1.0 Ba Ba8 1 0.535 0.035 0.183 1.0 Ba Ba9 1 0.852 0.352 0.817 1.0 Ba Ba10 1 0.035 0.852 0.500 1.0 Ba Ba11 1 0.352 0.535 0.500 1.0 Ba Ba12 1 0.407 0.407 0.000 1.0 Ba Ba13 1 0.907 0.907 0.000 1.0 Ba Ba14 1 0.593 0.593 0.000 1.0 Ba Ba15 1 0.093 0.093 0.000 1.0 Sb Sb16 1 0.013 0.513 0.731 1.0 Sb Sb17 1 0.782 0.282 0.269 1.0 Sb Sb18 1 0.513 0.782 0.500 1.0 Sb Sb19 1 0.282 0.013 0.500 1.0 Sb Sb20 1 0.987 0.487 0.269 1.0 Sb Sb21 1 0.218 0.718 0.731 1.0 Sb Sb22 1 0.487 0.218 0.500 1.0 Sb Sb23 1 0.718 0.987 0.500 1.0 Sb Sb24 1 0.250 0.250 0.000 1.0 Sb Sb25 1 0.750 0.750 0.000 1.0 H H26 1 0.500 0.500 0.000 1.0 H H27 1 0.000 0.000 0.000 1.0 O O28 1 0.250 0.750 0.500 1.0 O O29 1 0.750 0.250 0.500 1.0 [/CIF]

(YbTe)2Te

P4/mmm

tetragonal

(YbTe)2Te is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one 13494-80-9 atom and two ytterbium telluride molecules.

(YbTe)2Te is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one 13494-80-9 atom and two ytterbium telluride molecules.

[CIF] data_Yb2Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.081 _cell_length_b 11.081 _cell_length_c 34.795 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Te3 _chemical_formula_sum 'Yb2 Te3' _cell_volume 4272.729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.500 0.500 0.283 1.0 Yb Yb1 1 0.500 0.500 0.717 1.0 Te Te2 1 0.500 0.500 0.640 1.0 Te Te3 1 0.500 0.500 0.360 1.0 Te Te4 1 0.500 0.500 0.000 1.0 [/CIF]

MgCuBi(WO4)2

P1

triclinic

MgCuBi(WO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MgO6 octahedra that share edges with two equivalent W(1)O6 octahedra and edges with two equivalent W(2)O6 octahedra. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form WO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with two equivalent W(2)O6 octahedra. In the second W site, W(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form WO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. Cu(1) is bonded in a linear geometry to one O(2) and one O(7) atom. Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Mg(1), one W(1), one W(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMgCuW2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted water-like geometry to one Mg(1), one W(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Mg(1), one W(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(1), and one Bi(1) atom. In the sixth O site, O(6) is bonded to one Mg(1), one W(1), one W(2), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OMgBiW2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one W(1), one W(2), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(2), and one Bi(1) atom.

MgCuBi(WO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MgO6 octahedra that share edges with two equivalent W(1)O6 octahedra and edges with two equivalent W(2)O6 octahedra. The Mg(1)-O(2) bond length is 2.20 Å. The Mg(1)-O(3) bond length is 2.14 Å. The Mg(1)-O(4) bond length is 2.13 Å. The Mg(1)-O(5) bond length is 2.07 Å. The Mg(1)-O(6) bond length is 2.18 Å. The Mg(1)-O(8) bond length is 2.04 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form WO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with two equivalent W(2)O6 octahedra. The W(1)-O(1) bond length is 2.06 Å. The W(1)-O(2) bond length is 2.18 Å. The W(1)-O(3) bond length is 1.82 Å. The W(1)-O(5) bond length is 2.04 Å. The W(1)-O(6) bond length is 2.09 Å. The W(1)-O(7) bond length is 2.05 Å. In the second W site, W(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form WO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. The W(2)-O(1) bond length is 2.13 Å. The W(2)-O(2) bond length is 2.07 Å. The W(2)-O(4) bond length is 1.83 Å. The W(2)-O(6) bond length is 2.07 Å. The W(2)-O(7) bond length is 2.05 Å. The W(2)-O(8) bond length is 2.04 Å. Cu(1) is bonded in a linear geometry to one O(2) and one O(7) atom. The Cu(1)-O(2) bond length is 1.87 Å. The Cu(1)-O(7) bond length is 1.85 Å. Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Bi(1)-O(1) bond length is 2.29 Å. The Bi(1)-O(3) bond length is 2.80 Å. The Bi(1)-O(4) bond length is 2.82 Å. The Bi(1)-O(5) bond length is 2.20 Å. The Bi(1)-O(6) bond length is 2.63 Å. The Bi(1)-O(8) bond length is 2.18 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Mg(1), one W(1), one W(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMgCuW2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted water-like geometry to one Mg(1), one W(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Mg(1), one W(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(1), and one Bi(1) atom. In the sixth O site, O(6) is bonded to one Mg(1), one W(1), one W(2), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OMgBiW2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one W(1), one W(2), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one W(2), and one Bi(1) atom.

[CIF] data_MgCuBi(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.375 _cell_length_b 6.275 _cell_length_c 6.234 _cell_angle_alpha 107.398 _cell_angle_beta 112.826 _cell_angle_gamma 91.777 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuBi(WO4)2 _chemical_formula_sum 'Mg1 Cu1 Bi1 W2 O8' _cell_volume 182.318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.901 0.838 0.638 1.0 Cu Cu1 1 0.153 0.237 0.118 1.0 Bi Bi2 1 0.583 0.701 0.019 1.0 W W3 1 0.876 0.349 0.582 1.0 W W4 1 0.374 0.062 0.596 1.0 O O5 1 0.660 0.369 0.794 1.0 O O6 1 0.155 0.176 0.805 1.0 O O7 1 0.683 0.509 0.390 1.0 O O8 1 0.113 0.809 0.407 1.0 O O9 1 0.135 0.642 0.826 1.0 O O10 1 0.639 0.027 0.424 1.0 O O11 1 0.134 0.254 0.412 1.0 O O12 1 0.643 0.907 0.810 1.0 [/CIF]

Yb(AlCl4)2

I4_1/acd

tetragonal

Yb(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure consists of a Yb(AlCl4)2 framework. Yb(1) is bonded in a 8-coordinate geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to one Yb(1) and one Al(1) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Yb(1) and one Al(1) atom.

Yb(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure consists of a Yb(AlCl4)2 framework. Yb(1) is bonded in a 8-coordinate geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. All Yb(1)-Cl(1) bond lengths are 3.07 Å. All Yb(1)-Cl(2) bond lengths are 2.76 Å. Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atoms. Both Al(1)-Cl(1) bond lengths are 2.13 Å. Both Al(1)-Cl(2) bond lengths are 2.15 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to one Yb(1) and one Al(1) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Yb(1) and one Al(1) atom.

[CIF] data_Yb(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.612 _cell_length_b 12.612 _cell_length_c 12.612 _cell_angle_alpha 126.669 _cell_angle_beta 126.669 _cell_angle_gamma 78.790 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(AlCl4)2 _chemical_formula_sum 'Yb4 Al8 Cl32' _cell_volume 1248.841 _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 Yb Yb0 1 0.250 0.750 0.500 1.0 Yb Yb1 1 0.500 0.500 0.000 1.0 Yb Yb2 1 1.000 1.000 1.000 1.0 Yb Yb3 1 0.750 0.250 0.500 1.0 Al Al4 1 0.625 0.851 0.726 1.0 Al Al5 1 0.125 0.399 0.774 1.0 Al Al6 1 0.101 0.375 0.226 1.0 Al Al7 1 0.125 0.899 0.274 1.0 Al Al8 1 0.149 0.875 0.774 1.0 Al Al9 1 0.625 0.351 0.226 1.0 Al Al10 1 0.601 0.375 0.726 1.0 Al Al11 1 0.649 0.875 0.274 1.0 Cl Cl12 1 0.995 0.530 0.283 1.0 Cl Cl13 1 0.128 0.933 0.634 1.0 Cl Cl14 1 0.780 0.745 0.783 1.0 Cl Cl15 1 0.495 0.212 0.466 1.0 Cl Cl16 1 0.799 0.433 0.805 1.0 Cl Cl17 1 0.628 0.994 0.195 1.0 Cl Cl18 1 0.244 0.378 0.695 1.0 Cl Cl19 1 0.006 0.201 0.634 1.0 Cl Cl20 1 0.755 0.720 0.217 1.0 Cl Cl21 1 0.246 0.712 0.717 1.0 Cl Cl22 1 0.280 0.496 0.034 1.0 Cl Cl23 1 0.122 0.256 0.305 1.0 Cl Cl24 1 0.451 0.756 0.134 1.0 Cl Cl25 1 0.970 0.505 0.717 1.0 Cl Cl26 1 0.788 0.254 0.283 1.0 Cl Cl27 1 0.299 0.494 0.366 1.0 Cl Cl28 1 0.462 0.245 0.966 1.0 Cl Cl29 1 0.183 0.878 0.134 1.0 Cl Cl30 1 0.744 0.049 0.866 1.0 Cl Cl31 1 0.067 0.701 0.195 1.0 Cl Cl32 1 0.683 0.549 0.305 1.0 Cl Cl33 1 0.622 0.317 0.866 1.0 Cl Cl34 1 0.746 0.030 0.534 1.0 Cl Cl35 1 0.506 0.872 0.805 1.0 Cl Cl36 1 0.470 0.754 0.466 1.0 Cl Cl37 1 0.004 0.220 0.966 1.0 Cl Cl38 1 0.288 0.005 0.534 1.0 Cl Cl39 1 0.567 0.372 0.366 1.0 Cl Cl40 1 0.962 0.996 0.217 1.0 Cl Cl41 1 0.255 0.038 0.034 1.0 Cl Cl42 1 0.504 0.538 0.783 1.0 Cl Cl43 1 0.951 0.817 0.695 1.0 [/CIF]

NaLi5Mn2P2(CO7)2

P1

triclinic

NaLi5Mn2P2(CO7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(24), one O(25), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(23), one O(26), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(12), one O(5), and one O(9) 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(12), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(2), one O(6), and one O(7) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(2), one O(6), and one O(8) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(21), one O(23), and one O(27) atom. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(22), one O(23), and one O(27) atom. In the eighth Li site, Li(8) is bonded in a distorted see-saw-like geometry to one O(17), one O(18), one O(20), and one O(28) atom. In the ninth Li site, Li(9) is bonded in a 5-coordinate geometry to one O(19), one O(20), one O(27), one O(4), and one O(5) atom. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(21), one O(22), one O(28), one O(3), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 66°. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(12), one O(16), one O(19), and one O(20) atom. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Li(1), one Li(2), one Li(3), and one C(3) atom. In the second O site, O(2) is bonded to one Na(1), one Li(4), one Li(5), and one C(4) atom to form distorted ONaLi2C trigonal pyramids that share a cornercorner with one O(7)Li2MnP trigonal pyramid, a cornercorner with one O(9)NaLiMnP trigonal pyramid, and an edgeedge with one O(13)Li2MnP tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(10), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(9), one Mn(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(9), one Mn(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(10), one Li(4), one Li(5), one Mn(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Mn(1), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, a cornercorner with one O(13)Li2MnP tetrahedra, a cornercorner with one O(16)Li2MnP tetrahedra, a cornercorner with one O(23)Li3MnC trigonal bipyramid, and a cornercorner with one O(2)NaLi2C trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(1), one Li(2), one Mn(2), and one P(2) atom to form distorted ONaLiMnP trigonal pyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, a cornercorner with one O(13)Li2MnP tetrahedra, a cornercorner with one O(18)NaLiMnP tetrahedra, and a cornercorner with one O(2)NaLi2C trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Li(3), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Mn(3), and one P(1) atom to form OLi2MnP tetrahedra that share a cornercorner with one O(23)Li3MnC trigonal bipyramid, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(7)Li2MnP trigonal pyramid, and a cornercorner with one O(9)NaLiMnP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Mn(4), and one P(2) atom to form OLi2MnP tetrahedra that share a cornercorner with one O(22)Li2MnP trigonal pyramid, a cornercorner with one O(7)Li2MnP trigonal pyramid, a cornercorner with one O(9)NaLiMnP trigonal pyramid, and an edgeedge with one O(2)NaLi2C trigonal pyramid. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Mn(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Mn(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Li(6), one Li(7), one Mn(1), and one P(3) atom to form OLi2MnP tetrahedra that share corners with two equivalent O(23)Li3MnC trigonal bipyramids, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, a cornercorner with one O(7)Li2MnP trigonal pyramid, and an edgeedge with one O(27)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Li(8), one Mn(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Na(2), one Li(8), one Mn(2), and one P(4) atom to form distorted ONaLiMnP tetrahedra that share a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, a cornercorner with one O(9)NaLiMnP trigonal pyramid, and an edgeedge with one O(28)NaLi2C tetrahedra. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(2), one Li(9), one Mn(3), and one P(3) atom. In the twentieth O site, O(20) is bonded to one Li(8), one Li(9), one Mn(3), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, a cornercorner with one O(16)Li2MnP tetrahedra, a cornercorner with one O(27)Li3C tetrahedra, a cornercorner with one O(28)NaLi2C tetrahedra, a cornercorner with one O(18)NaLiMnP tetrahedra, and a cornercorner with one O(23)Li3MnC trigonal bipyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(2), one Li(10), one Li(6), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Li(10), one Li(7), one Mn(4), and one P(4) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(13)Li2MnP tetrahedra, a cornercorner with one O(16)Li2MnP tetrahedra, a cornercorner with one O(27)Li3C tetrahedra, a cornercorner with one O(28)NaLi2C tetrahedra, a cornercorner with one O(18)NaLiMnP tetrahedra, and a cornercorner with one O(23)Li3MnC trigonal bipyramid. In the twenty-third O site, O(23) is bonded to one Li(1), one Li(6), one Li(7), one Mn(3), and one C(3) atom to form distorted OLi3MnC trigonal bipyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, corners with two equivalent O(16)Li2MnP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, and a cornercorner with one O(7)Li2MnP trigonal pyramid. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), one Mn(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Li(1), one Mn(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Li(6), one Li(7), one Li(9), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(23)Li3MnC trigonal bipyramids, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, and an edgeedge with one O(16)Li2MnP tetrahedra. In the twenty-eighth O site, O(28) is bonded to one Na(2), one Li(10), one Li(8), and one C(2) atom to form distorted ONaLi2C tetrahedra that share a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, and an edgeedge with one O(18)NaLiMnP tetrahedra.

NaLi5Mn2P2(CO7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(24), one O(25), and one O(9) atom. The Na(1)-O(1) bond length is 2.82 Å. The Na(1)-O(10) bond length is 2.48 Å. The Na(1)-O(2) bond length is 2.31 Å. The Na(1)-O(24) bond length is 2.45 Å. The Na(1)-O(25) bond length is 2.20 Å. The Na(1)-O(9) bond length is 2.36 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. The Na(2)-O(17) bond length is 2.33 Å. The Na(2)-O(18) bond length is 2.44 Å. The Na(2)-O(19) bond length is 2.38 Å. The Na(2)-O(21) bond length is 2.90 Å. The Na(2)-O(24) bond length is 2.38 Å. The Na(2)-O(25) bond length is 2.56 Å. The Na(2)-O(28) bond length is 2.33 Å. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(23), one O(26), one O(7), and one O(8) atom. The Li(1)-O(1) bond length is 2.16 Å. The Li(1)-O(23) bond length is 2.30 Å. The Li(1)-O(26) bond length is 1.98 Å. The Li(1)-O(7) bond length is 2.37 Å. The Li(1)-O(8) bond length is 2.39 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(12), one O(5), and one O(9) atom. The Li(2)-O(1) bond length is 2.09 Å. The Li(2)-O(11) bond length is 2.12 Å. The Li(2)-O(12) bond length is 2.25 Å. The Li(2)-O(5) bond length is 2.59 Å. The Li(2)-O(9) bond length is 2.11 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(12), and one O(5) atom. The Li(3)-O(1) bond length is 2.09 Å. The Li(3)-O(10) bond length is 2.09 Å. The Li(3)-O(11) bond length is 2.12 Å. The Li(3)-O(12) bond length is 2.29 Å. The Li(3)-O(5) bond length is 2.59 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(2), one O(6), and one O(7) atom. The Li(4)-O(13) bond length is 2.18 Å. The Li(4)-O(14) bond length is 2.25 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(6) bond length is 2.63 Å. The Li(4)-O(7) bond length is 2.08 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(2), one O(6), and one O(8) atom. The Li(5)-O(13) bond length is 2.21 Å. The Li(5)-O(14) bond length is 2.28 Å. The Li(5)-O(2) bond length is 2.04 Å. The Li(5)-O(6) bond length is 2.55 Å. The Li(5)-O(8) bond length is 2.09 Å. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(21), one O(23), and one O(27) atom. The Li(6)-O(15) bond length is 2.29 Å. The Li(6)-O(16) bond length is 2.19 Å. The Li(6)-O(21) bond length is 2.19 Å. The Li(6)-O(23) bond length is 2.51 Å. The Li(6)-O(27) bond length is 2.05 Å. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(22), one O(23), and one O(27) atom. The Li(7)-O(15) bond length is 2.30 Å. The Li(7)-O(16) bond length is 2.13 Å. The Li(7)-O(22) bond length is 2.07 Å. The Li(7)-O(23) bond length is 2.49 Å. The Li(7)-O(27) bond length is 2.06 Å. In the eighth Li site, Li(8) is bonded in a distorted see-saw-like geometry to one O(17), one O(18), one O(20), and one O(28) atom. The Li(8)-O(17) bond length is 2.11 Å. The Li(8)-O(18) bond length is 2.09 Å. The Li(8)-O(20) bond length is 2.12 Å. The Li(8)-O(28) bond length is 2.03 Å. In the ninth Li site, Li(9) is bonded in a 5-coordinate geometry to one O(19), one O(20), one O(27), one O(4), and one O(5) atom. The Li(9)-O(19) bond length is 2.43 Å. The Li(9)-O(20) bond length is 2.32 Å. The Li(9)-O(27) bond length is 2.05 Å. The Li(9)-O(4) bond length is 1.99 Å. The Li(9)-O(5) bond length is 2.39 Å. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(21), one O(22), one O(28), one O(3), and one O(6) atom. The Li(10)-O(21) bond length is 2.38 Å. The Li(10)-O(22) bond length is 2.30 Å. The Li(10)-O(28) bond length is 2.03 Å. The Li(10)-O(3) bond length is 1.98 Å. The Li(10)-O(6) bond length is 2.55 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom. The Mn(1)-O(14) bond length is 2.20 Å. The Mn(1)-O(16) bond length is 2.13 Å. The Mn(1)-O(3) bond length is 2.51 Å. The Mn(1)-O(5) bond length is 2.21 Å. The Mn(1)-O(7) bond length is 2.14 Å. The Mn(1)-O(8) bond length is 2.13 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom. The Mn(2)-O(10) bond length is 2.12 Å. The Mn(2)-O(12) bond length is 2.23 Å. The Mn(2)-O(18) bond length is 2.13 Å. The Mn(2)-O(4) bond length is 2.56 Å. The Mn(2)-O(6) bond length is 2.19 Å. The Mn(2)-O(9) bond length is 2.13 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom. The Mn(3)-O(11) bond length is 2.15 Å. The Mn(3)-O(17) bond length is 2.25 Å. The Mn(3)-O(19) bond length is 2.12 Å. The Mn(3)-O(20) bond length is 2.14 Å. The Mn(3)-O(23) bond length is 2.29 Å. The Mn(3)-O(25) bond length is 2.31 Å. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Mn(4)-O(13) bond length is 2.17 Å. The Mn(4)-O(15) bond length is 2.21 Å. The Mn(4)-O(21) bond length is 2.14 Å. The Mn(4)-O(22) bond length is 2.13 Å. The Mn(4)-O(24) bond length is 2.26 Å. The Mn(4)-O(26) bond length is 2.43 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. The C(1)-O(27) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.29 Å. The C(1)-O(5) bond length is 1.31 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. The C(2)-O(28) bond length is 1.30 Å. The C(2)-O(4) bond length is 1.30 Å. The C(2)-O(6) bond length is 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. The C(3)-O(1) bond length is 1.31 Å. The C(3)-O(23) bond length is 1.30 Å. The C(3)-O(25) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. The C(4)-O(2) bond length is 1.30 Å. The C(4)-O(24) bond length is 1.30 Å. The C(4)-O(26) bond length is 1.29 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. The P(1)-O(11) bond length is 1.57 Å. The P(1)-O(15) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 66°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(17) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.56 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(12), one O(16), one O(19), and one O(20) atom. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(16) bond length is 1.57 Å. The P(3)-O(19) bond length is 1.55 Å. The P(3)-O(20) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. The P(4)-O(14) bond length is 1.56 Å. The P(4)-O(18) bond length is 1.56 Å. The P(4)-O(21) bond length is 1.56 Å. The P(4)-O(22) bond length is 1.56 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Li(1), one Li(2), one Li(3), and one C(3) atom. In the second O site, O(2) is bonded to one Na(1), one Li(4), one Li(5), and one C(4) atom to form distorted ONaLi2C trigonal pyramids that share a cornercorner with one O(7)Li2MnP trigonal pyramid, a cornercorner with one O(9)NaLiMnP trigonal pyramid, and an edgeedge with one O(13)Li2MnP tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(10), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(9), one Mn(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(9), one Mn(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(10), one Li(4), one Li(5), one Mn(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Mn(1), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, a cornercorner with one O(13)Li2MnP tetrahedra, a cornercorner with one O(16)Li2MnP tetrahedra, a cornercorner with one O(23)Li3MnC trigonal bipyramid, and a cornercorner with one O(2)NaLi2C trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Na(1), one Li(2), one Mn(2), and one P(2) atom to form distorted ONaLiMnP trigonal pyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, a cornercorner with one O(13)Li2MnP tetrahedra, a cornercorner with one O(18)NaLiMnP tetrahedra, and a cornercorner with one O(2)NaLi2C trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Li(3), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Mn(3), and one P(1) atom to form OLi2MnP tetrahedra that share a cornercorner with one O(23)Li3MnC trigonal bipyramid, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(7)Li2MnP trigonal pyramid, and a cornercorner with one O(9)NaLiMnP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Mn(4), and one P(2) atom to form OLi2MnP tetrahedra that share a cornercorner with one O(22)Li2MnP trigonal pyramid, a cornercorner with one O(7)Li2MnP trigonal pyramid, a cornercorner with one O(9)NaLiMnP trigonal pyramid, and an edgeedge with one O(2)NaLi2C trigonal pyramid. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Mn(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Mn(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Li(6), one Li(7), one Mn(1), and one P(3) atom to form OLi2MnP tetrahedra that share corners with two equivalent O(23)Li3MnC trigonal bipyramids, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, a cornercorner with one O(7)Li2MnP trigonal pyramid, and an edgeedge with one O(27)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Li(8), one Mn(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Na(2), one Li(8), one Mn(2), and one P(4) atom to form distorted ONaLiMnP tetrahedra that share a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, a cornercorner with one O(9)NaLiMnP trigonal pyramid, and an edgeedge with one O(28)NaLi2C tetrahedra. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(2), one Li(9), one Mn(3), and one P(3) atom. In the twentieth O site, O(20) is bonded to one Li(8), one Li(9), one Mn(3), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, a cornercorner with one O(16)Li2MnP tetrahedra, a cornercorner with one O(27)Li3C tetrahedra, a cornercorner with one O(28)NaLi2C tetrahedra, a cornercorner with one O(18)NaLiMnP tetrahedra, and a cornercorner with one O(23)Li3MnC trigonal bipyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(2), one Li(10), one Li(6), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Li(10), one Li(7), one Mn(4), and one P(4) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(13)Li2MnP tetrahedra, a cornercorner with one O(16)Li2MnP tetrahedra, a cornercorner with one O(27)Li3C tetrahedra, a cornercorner with one O(28)NaLi2C tetrahedra, a cornercorner with one O(18)NaLiMnP tetrahedra, and a cornercorner with one O(23)Li3MnC trigonal bipyramid. In the twenty-third O site, O(23) is bonded to one Li(1), one Li(6), one Li(7), one Mn(3), and one C(3) atom to form distorted OLi3MnC trigonal bipyramids that share a cornercorner with one O(11)Li2MnP tetrahedra, corners with two equivalent O(16)Li2MnP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, and a cornercorner with one O(7)Li2MnP trigonal pyramid. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), one Mn(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Li(1), one Mn(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Li(6), one Li(7), one Li(9), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(23)Li3MnC trigonal bipyramids, a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, and an edgeedge with one O(16)Li2MnP tetrahedra. In the twenty-eighth O site, O(28) is bonded to one Na(2), one Li(10), one Li(8), and one C(2) atom to form distorted ONaLi2C tetrahedra that share a cornercorner with one O(20)Li2MnP trigonal pyramid, a cornercorner with one O(22)Li2MnP trigonal pyramid, and an edgeedge with one O(18)NaLiMnP tetrahedra.

[CIF] data_NaLi5Mn2P2(CO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.643 _cell_length_b 8.650 _cell_length_c 10.018 _cell_angle_alpha 91.920 _cell_angle_beta 90.139 _cell_angle_gamma 90.352 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLi5Mn2P2(CO7)2 _chemical_formula_sum 'Na2 Li10 Mn4 P4 C4 O28' _cell_volume 575.301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.245 0.914 0.376 1.0 Na Na1 1 0.500 0.248 0.376 1.0 Li Li2 1 0.249 0.921 0.872 1.0 Li Li3 1 0.026 0.733 0.616 1.0 Li Li4 1 0.474 0.733 0.616 1.0 Li Li5 1 0.025 0.732 0.111 1.0 Li Li6 1 0.475 0.734 0.112 1.0 Li Li7 1 0.523 0.263 0.883 1.0 Li Li8 1 0.974 0.265 0.884 1.0 Li Li9 1 0.973 0.272 0.388 1.0 Li Li10 1 0.756 0.083 0.631 1.0 Li Li11 1 0.763 0.088 0.125 1.0 Mn Mn12 1 0.751 0.650 0.886 1.0 Mn Mn13 1 0.747 0.643 0.389 1.0 Mn Mn14 1 0.245 0.354 0.619 1.0 Mn Mn15 1 0.249 0.352 0.109 1.0 P P16 1 0.251 0.595 0.855 1.0 P P17 1 0.243 0.586 0.357 1.0 P P18 1 0.749 0.409 0.651 1.0 P P19 1 0.754 0.409 0.142 1.0 C C20 1 0.750 0.963 0.864 1.0 C C21 1 0.759 0.956 0.361 1.0 C C22 1 0.249 0.048 0.642 1.0 C C23 1 0.250 0.039 0.127 1.0 O O24 1 0.251 0.898 0.657 1.0 O O25 1 0.250 0.890 0.146 1.0 O O26 1 0.753 0.920 0.987 1.0 O O27 1 0.750 0.920 0.486 1.0 O O28 1 0.751 0.860 0.766 1.0 O O29 1 0.744 0.849 0.268 1.0 O O30 1 0.067 0.689 0.907 1.0 O O31 1 0.436 0.690 0.907 1.0 O O32 1 0.062 0.684 0.410 1.0 O O33 1 0.432 0.672 0.413 1.0 O O34 1 0.249 0.589 0.698 1.0 O O35 1 0.752 0.579 0.603 1.0 O O36 1 0.247 0.582 0.201 1.0 O O37 1 0.751 0.578 0.095 1.0 O O38 1 0.252 0.425 0.900 1.0 O O39 1 0.756 0.418 0.808 1.0 O O40 1 0.230 0.416 0.403 1.0 O O41 1 0.767 0.418 0.298 1.0 O O42 1 0.560 0.317 0.605 1.0 O O43 1 0.929 0.312 0.597 1.0 O O44 1 0.566 0.313 0.097 1.0 O O45 1 0.934 0.313 0.085 1.0 O O46 1 0.244 0.139 0.747 1.0 O O47 1 0.251 0.135 0.230 1.0 O O48 1 0.252 0.106 0.525 1.0 O O49 1 0.250 0.092 0.008 1.0 O O50 1 0.748 0.109 0.835 1.0 O O51 1 0.782 0.099 0.327 1.0 [/CIF]

UPr2Se4

I-42d

tetragonal

UPr2Se4 crystallizes in the tetragonal I-42d space group. U(1) is bonded to eight equivalent Se(1) atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent U(1)Se8 hexagonal bipyramids, and faces with eight equivalent Pr(1)Se8 hexagonal bipyramids. Pr(1) is bonded to eight equivalent Se(1) atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent U(1)Se8 hexagonal bipyramids, corners with four equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent Pr(1)Se8 hexagonal bipyramids, faces with four equivalent U(1)Se8 hexagonal bipyramids, and faces with four equivalent Pr(1)Se8 hexagonal bipyramids. Se(1) is bonded to two equivalent U(1) and four equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing SePr4U2 octahedra. The corner-sharing octahedral tilt angles range from 15-50°.

UPr2Se4 crystallizes in the tetragonal I-42d space group. U(1) is bonded to eight equivalent Se(1) atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent U(1)Se8 hexagonal bipyramids, and faces with eight equivalent Pr(1)Se8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.12 Å) U(1)-Se(1) bond lengths. Pr(1) is bonded to eight equivalent Se(1) atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent U(1)Se8 hexagonal bipyramids, corners with four equivalent Pr(1)Se8 hexagonal bipyramids, edges with four equivalent Pr(1)Se8 hexagonal bipyramids, faces with four equivalent U(1)Se8 hexagonal bipyramids, and faces with four equivalent Pr(1)Se8 hexagonal bipyramids. There are a spread of Pr(1)-Se(1) bond distances ranging from 3.02-3.19 Å. Se(1) is bonded to two equivalent U(1) and four equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing SePr4U2 octahedra. The corner-sharing octahedral tilt angles range from 15-50°.

[CIF] data_Pr2USe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.708 _cell_length_b 7.708 _cell_length_c 7.708 _cell_angle_alpha 109.339 _cell_angle_beta 109.339 _cell_angle_gamma 109.736 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2USe4 _chemical_formula_sum 'Pr4 U2 Se8' _cell_volume 352.470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.499 0.875 0.124 1.0 Pr Pr1 1 0.751 0.375 0.876 1.0 Pr Pr2 1 0.125 0.249 0.624 1.0 Pr Pr3 1 0.625 0.501 0.376 1.0 U U4 1 0.250 0.750 0.500 1.0 U U5 1 0.000 0.000 0.000 1.0 Se Se6 1 0.030 0.631 0.751 1.0 Se Se7 1 0.529 0.630 0.749 1.0 Se Se8 1 0.881 0.780 0.251 1.0 Se Se9 1 0.369 0.120 0.399 1.0 Se Se10 1 0.721 0.970 0.601 1.0 Se Se11 1 0.880 0.279 0.249 1.0 Se Se12 1 0.370 0.119 0.899 1.0 Se Se13 1 0.220 0.471 0.101 1.0 [/CIF]

TiS

P6_3/mmc

hexagonal

TiS is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. S(1) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing STi6 pentagonal pyramids.

TiS is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ti(1)-S(1) bond lengths are 2.48 Å. S(1) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing STi6 pentagonal pyramids.

[CIF] data_TiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.267 _cell_length_b 3.267 _cell_length_c 6.431 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiS _chemical_formula_sum 'Ti2 S2' _cell_volume 59.459 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.000 0.000 0.000 1.0 Ti Ti1 1 0.000 0.000 0.500 1.0 S S2 1 0.333 0.667 0.250 1.0 S S3 1 0.667 0.333 0.750 1.0 [/CIF]

PaSb3

P6_3/mmc

hexagonal

PaSb3 crystallizes in the hexagonal P6_3/mmc space group. Pa(1) is bonded to twelve equivalent Sb(1) atoms to form a mixture of corner and face-sharing PaSb12 cuboctahedra. Sb(1) is bonded in a 8-coordinate geometry to four equivalent Pa(1) and four equivalent Sb(1) atoms.

PaSb3 crystallizes in the hexagonal P6_3/mmc space group. Pa(1) is bonded to twelve equivalent Sb(1) atoms to form a mixture of corner and face-sharing PaSb12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.46 Å) Pa(1)-Sb(1) bond lengths. Sb(1) is bonded in a 8-coordinate geometry to four equivalent Pa(1) and four equivalent Sb(1) atoms. There are two shorter (3.05 Å) and two longer (3.30 Å) Sb(1)-Sb(1) bond lengths.

[CIF] data_PaSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.356 _cell_length_b 6.356 _cell_length_c 5.966 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PaSb3 _chemical_formula_sum 'Pa2 Sb6' _cell_volume 208.760 _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 Pa Pa0 1 0.667 0.333 0.250 1.0 Pa Pa1 1 0.333 0.667 0.750 1.0 Sb Sb2 1 0.827 0.173 0.750 1.0 Sb Sb3 1 0.347 0.173 0.750 1.0 Sb Sb4 1 0.827 0.653 0.750 1.0 Sb Sb5 1 0.173 0.827 0.250 1.0 Sb Sb6 1 0.653 0.827 0.250 1.0 Sb Sb7 1 0.173 0.347 0.250 1.0 [/CIF]

Li9Mn2Co5O16

C2

monoclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)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 1-8°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the fourth Li site, Li(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)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 5-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)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 5-10°. In the seventh Li site, Li(7) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the third Co site, Co(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, an edgeedge with one Co(1)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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Li(6), one Mn(1), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with three equivalent O(6)Li3Co3 octahedra, and edges with three equivalent O(8)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(7), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4MnCo octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(8)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4MnCo octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with three equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with three equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(5), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4MnCo octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(6)Li3Co3 octahedra, and edges with three equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(6), one Li(7), one Mn(1), and one Co(4) atom to form OLi4MnCo octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4MnCo octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-7°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Li(1)-O(1) bond length is 2.13 Å. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.10 Å. The Li(1)-O(6) bond length is 2.12 Å. The Li(1)-O(8) bond length is 2.08 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)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 1-8°. Both Li(2)-O(2) bond lengths are 2.21 Å. Both Li(2)-O(3) bond lengths are 2.17 Å. Both Li(2)-O(5) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Li(3)-O(2) bond length is 2.13 Å. The Li(3)-O(3) bond length is 2.05 Å. The Li(3)-O(4) bond length is 2.23 Å. The Li(3)-O(6) bond length is 2.18 Å. The Li(3)-O(7) bond length is 2.15 Å. The Li(3)-O(8) bond length is 2.15 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)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 5-8°. Both Li(4)-O(4) bond lengths are 2.31 Å. Both Li(4)-O(5) bond lengths are 2.06 Å. Both Li(4)-O(7) bond lengths are 2.08 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Li(5)-O(1) bond lengths are 2.16 Å. Both Li(5)-O(6) bond lengths are 2.17 Å. Both Li(5)-O(7) bond lengths are 2.15 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)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 5-10°. Both Li(6)-O(1) bond lengths are 2.14 Å. Both Li(6)-O(3) bond lengths are 2.11 Å. Both Li(6)-O(8) bond lengths are 2.29 Å. In the seventh Li site, Li(7) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. Both Li(7)-O(2) bond lengths are 2.05 Å. Both Li(7)-O(3) bond lengths are 2.19 Å. Both Li(7)-O(8) bond lengths are 2.06 Å. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Mn(1)-O(1) bond length is 1.94 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 1.98 Å. The Mn(1)-O(5) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.96 Å. The Mn(1)-O(8) bond length is 1.92 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Co(1)-O(2) bond lengths are 1.90 Å. Both Co(1)-O(4) bond lengths are 1.97 Å. Both Co(1)-O(5) bond lengths are 2.14 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Co(2)-O(1) bond length is 2.04 Å. The Co(2)-O(2) bond length is 1.97 Å. The Co(2)-O(3) bond length is 1.94 Å. The Co(2)-O(5) bond length is 2.02 Å. The Co(2)-O(6) bond length is 2.16 Å. The Co(2)-O(7) bond length is 2.06 Å. In the third Co site, Co(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, an edgeedge with one Co(1)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(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. Both Co(3)-O(4) bond lengths are 2.00 Å. Both Co(3)-O(6) bond lengths are 1.96 Å. Both Co(3)-O(7) bond lengths are 2.13 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Co(4)-O(1) bond lengths are 2.14 Å. Both Co(4)-O(6) bond lengths are 1.95 Å. Both Co(4)-O(8) bond lengths are 1.94 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Li(6), one Mn(1), one Co(2), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with three equivalent O(6)Li3Co3 octahedra, and edges with three equivalent O(8)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(7), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4MnCo octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(6), one Li(7), one Mn(1), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(8)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4MnCo octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with three equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with three equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(5), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4MnCo octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li4MnCo octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(6)Li3Co3 octahedra, and edges with three equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(6), one Li(7), one Mn(1), and one Co(4) atom to form OLi4MnCo octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4MnCo octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li4MnCo octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-7°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.714 _cell_length_b 7.714 _cell_length_c 5.176 _cell_angle_alpha 76.249 _cell_angle_beta 76.249 _cell_angle_gamma 96.481 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 285.885 _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 0.875 0.627 0.501 1.0 Li Li1 1 1.000 0.000 0.500 1.0 Li Li2 1 0.120 0.365 0.508 1.0 Li Li3 1 0.248 0.752 0.500 1.0 Li Li4 1 0.373 0.125 0.499 1.0 Li Li5 1 0.500 0.500 0.500 1.0 Li Li6 1 0.635 0.880 0.492 1.0 Li Li7 1 0.753 0.247 0.500 1.0 Li Li8 1 0.876 0.124 0.000 1.0 Mn Mn9 1 0.996 0.500 0.994 1.0 Mn Mn10 1 0.500 0.004 0.006 1.0 Co Co11 1 0.124 0.876 0.000 1.0 Co Co12 1 0.240 0.244 0.998 1.0 Co Co13 1 0.377 0.623 0.000 1.0 Co Co14 1 0.624 0.376 0.000 1.0 Co Co15 1 0.756 0.760 0.002 1.0 O O16 1 0.764 0.508 0.231 1.0 O O17 1 0.887 0.869 0.224 1.0 O O18 1 0.013 0.268 0.233 1.0 O O19 1 0.123 0.626 0.207 1.0 O O20 1 0.262 0.003 0.238 1.0 O O21 1 0.383 0.382 0.224 1.0 O O22 1 0.501 0.763 0.236 1.0 O O23 1 0.617 0.130 0.215 1.0 O O24 1 0.997 0.738 0.762 1.0 O O25 1 0.131 0.113 0.776 1.0 O O26 1 0.237 0.499 0.764 1.0 O O27 1 0.374 0.877 0.793 1.0 O O28 1 0.492 0.236 0.769 1.0 O O29 1 0.618 0.617 0.776 1.0 O O30 1 0.732 0.987 0.767 1.0 O O31 1 0.870 0.383 0.785 1.0 [/CIF]

LaSrCoO4

P1

triclinic

LaSrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(9), two equivalent O(16), two equivalent O(5), and two equivalent O(8) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(10), one O(2), one O(9), two equivalent O(13), two equivalent O(5), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(3), two equivalent O(14), two equivalent O(6), and two equivalent O(7) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(4), two equivalent O(15), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(5), one O(9), two equivalent O(1), two equivalent O(13), and two equivalent O(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(6), two equivalent O(14), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(7), two equivalent O(15), two equivalent O(3), and two equivalent O(4) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(12), one O(8), one O(9), two equivalent O(1), two equivalent O(16), and two equivalent O(4) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(14), one O(2), one O(6), and two equivalent O(10) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Co site, Co(2) is bonded to one O(14), one O(15), one O(3), one O(7), and two equivalent O(11) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Co site, Co(3) is bonded to one O(1), one O(13), one O(16), one O(5), and two equivalent O(9) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the fourth Co site, Co(4) is bonded to one O(15), one O(16), one O(4), one O(8), and two equivalent O(12) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent La(1), two equivalent La(4), and one Co(3) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(9)Sr2La2Co2 octahedra, a cornercorner with one O(5)Sr4LaCo octahedra, corners with two equivalent O(10)Sr2La2Co2 octahedra, corners with two equivalent O(13)Sr2La2Co2 octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with three equivalent O(12)Sr2La2Co2 octahedra, corners with four equivalent O(16)Sr2La2Co2 octahedra, an edgeedge with one O(2)SrLa4Co octahedra, an edgeedge with one O(4)SrLa4Co octahedra, edges with two equivalent O(5)Sr4LaCo octahedra, edges with two equivalent O(8)Sr4LaCo octahedra, edges with two equivalent O(1)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the second O site, O(2) is bonded to one Sr(2), two equivalent La(1), two equivalent La(2), and one Co(1) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(10)Sr2La2Co2 octahedra, a cornercorner with one O(6)Sr4LaCo octahedra, corners with two equivalent O(11)Sr2La2Co2 octahedra, corners with two equivalent O(14)Sr2La2Co2 octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with three equivalent O(9)Sr2La2Co2 octahedra, corners with four equivalent O(13)Sr2La2Co2 octahedra, an edgeedge with one O(1)SrLa4Co octahedra, an edgeedge with one O(3)SrLa4Co octahedra, edges with two equivalent O(5)Sr4LaCo octahedra, edges with two equivalent O(6)Sr4LaCo octahedra, edges with two equivalent O(2)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, and faces with two equivalent O(10)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to one Sr(3), two equivalent La(2), two equivalent La(3), and one Co(2) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(11)Sr2La2Co2 octahedra, a cornercorner with one O(7)Sr4LaCo octahedra, corners with two equivalent O(12)Sr2La2Co2 octahedra, corners with two equivalent O(15)Sr2La2Co2 octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with three equivalent O(10)Sr2La2Co2 octahedra, corners with four equivalent O(14)Sr2La2Co2 octahedra, an edgeedge with one O(2)SrLa4Co octahedra, an edgeedge with one O(4)SrLa4Co octahedra, edges with two equivalent O(6)Sr4LaCo octahedra, edges with two equivalent O(7)Sr4LaCo octahedra, edges with two equivalent O(3)SrLa4Co octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, and faces with two equivalent O(11)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the fourth O site, O(4) is bonded to one Sr(4), two equivalent La(3), two equivalent La(4), and one Co(4) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(12)Sr2La2Co2 octahedra, a cornercorner with one O(8)Sr4LaCo octahedra, corners with two equivalent O(16)Sr2La2Co2 octahedra, corners with two equivalent O(9)Sr2La2Co2 octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with three equivalent O(11)Sr2La2Co2 octahedra, corners with four equivalent O(15)Sr2La2Co2 octahedra, an edgeedge with one O(1)SrLa4Co octahedra, an edgeedge with one O(3)SrLa4Co octahedra, edges with two equivalent O(7)Sr4LaCo octahedra, edges with two equivalent O(8)Sr4LaCo octahedra, edges with two equivalent O(4)SrLa4Co octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(12)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Sr(2), one La(1), and one Co(3) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(9)Sr2La2Co2 octahedra, a cornercorner with one O(1)SrLa4Co octahedra, corners with two equivalent O(12)Sr2La2Co2 octahedra, corners with two equivalent O(16)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with three equivalent O(10)Sr2La2Co2 octahedra, corners with four equivalent O(13)Sr2La2Co2 octahedra, an edgeedge with one O(6)Sr4LaCo octahedra, an edgeedge with one O(8)Sr4LaCo octahedra, edges with two equivalent O(5)Sr4LaCo octahedra, edges with two equivalent O(1)SrLa4Co octahedra, edges with two equivalent O(2)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the sixth O site, O(6) is bonded to two equivalent Sr(2), two equivalent Sr(3), one La(2), and one Co(1) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(10)Sr2La2Co2 octahedra, a cornercorner with one O(2)SrLa4Co octahedra, corners with two equivalent O(13)Sr2La2Co2 octahedra, corners with two equivalent O(9)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with three equivalent O(11)Sr2La2Co2 octahedra, corners with four equivalent O(14)Sr2La2Co2 octahedra, an edgeedge with one O(5)Sr4LaCo octahedra, an edgeedge with one O(7)Sr4LaCo octahedra, edges with two equivalent O(6)Sr4LaCo octahedra, edges with two equivalent O(2)SrLa4Co octahedra, edges with two equivalent O(3)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, and faces with two equivalent O(10)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the seventh O site, O(7) is bonded to two equivalent Sr(3), two equivalent Sr(4), one La(3), and one Co(2) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(11)Sr2La2Co2 octahedra, a cornercorner with one O(3)SrLa4Co octahedra, corners with two equivalent O(10)Sr2La2Co2 octahedra, corners with two equivalent O(14)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with three equivalent O(12)Sr2La2Co2 octahedra, corners with four equivalent O(15)Sr2La2Co2 octahedra, an edgeedge with one O(6)Sr4LaCo octahedra, an edgeedge with one O(8)Sr4LaCo octahedra, edges with two equivalent O(7)Sr4LaCo octahedra, edges with two equivalent O(3)SrLa4Co octahedra, edges with two equivalent O(4)SrLa4Co octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, and faces with two equivalent O(11)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the eighth O site, O(8) is bonded to two equivalent Sr(1), two equivalent Sr(4), one La(4), and one Co(4) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(12)Sr2La2Co2 octahedra, a cornercorner with one O(4)SrLa4Co octahedra, corners with two equivalent O(11)Sr2La2Co2 octahedra, corners with two equivalent O(15)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with three equivalent O(9)Sr2La2Co2 octahedra, corners with four equivalent O(16)Sr2La2Co2 octahedra, an edgeedge with one O(5)Sr4LaCo octahedra, an edgeedge with one O(7)Sr4LaCo octahedra, edges with two equivalent O(8)Sr4LaCo octahedra, edges with two equivalent O(1)SrLa4Co octahedra, edges with two equivalent O(4)SrLa4Co octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(12)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(2), one La(1), one La(4), and two equivalent Co(3) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(5)Sr4LaCo octahedra, a cornercorner with one O(1)SrLa4Co octahedra, corners with two equivalent O(9)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with three equivalent O(8)Sr4LaCo octahedra, corners with three equivalent O(2)SrLa4Co octahedra, an edgeedge with one O(10)Sr2La2Co2 octahedra, an edgeedge with one O(12)Sr2La2Co2 octahedra, faces with two equivalent O(13)Sr2La2Co2 octahedra, faces with two equivalent O(16)Sr2La2Co2 octahedra, faces with two equivalent O(5)Sr4LaCo octahedra, and faces with two equivalent O(1)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 6-54°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(3), one La(1), one La(2), and two equivalent Co(1) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(6)Sr4LaCo octahedra, a cornercorner with one O(2)SrLa4Co octahedra, corners with two equivalent O(10)Sr2La2Co2 octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with three equivalent O(5)Sr4LaCo octahedra, corners with three equivalent O(3)SrLa4Co octahedra, an edgeedge with one O(11)Sr2La2Co2 octahedra, an edgeedge with one O(9)Sr2La2Co2 octahedra, faces with two equivalent O(13)Sr2La2Co2 octahedra, faces with two equivalent O(14)Sr2La2Co2 octahedra, faces with two equivalent O(6)Sr4LaCo octahedra, and faces with two equivalent O(2)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 6-53°. In the eleventh O site, O(11) is bonded to one Sr(3), one Sr(4), one La(2), one La(3), and two equivalent Co(2) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(7)Sr4LaCo octahedra, a cornercorner with one O(3)SrLa4Co octahedra, corners with two equivalent O(11)Sr2La2Co2 octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with three equivalent O(6)Sr4LaCo octahedra, corners with three equivalent O(4)SrLa4Co octahedra, an edgeedge with one O(10)Sr2La2Co2 octahedra, an edgeedge with one O(12)Sr2La2Co2 octahedra, faces with two equivalent O(14)Sr2La2Co2 octahedra, faces with two equivalent O(15)Sr2La2Co2 octahedra, faces with two equivalent O(7)Sr4LaCo octahedra, and faces with two equivalent O(3)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 7-54°. In the twelfth O site, O(12) is bonded to one Sr(1), one Sr(4), one La(3), one La(4), and two equivalent Co(4) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(8)Sr4LaCo octahedra, a cornercorner with one O(4)SrLa4Co octahedra, corners with two equivalent O(12)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with three equivalent O(7)Sr4LaCo octahedra, corners with three equivalent O(1)SrLa4Co octahedra, an edgeedge with one O(11)Sr2La2Co2 octahedra, an edgeedge with one O(9)Sr2La2Co2 octahedra, faces with two equivalent O(15)Sr2La2Co2 octahedra, faces with two equivalent O(16)Sr2La2Co2 octahedra, faces with two equivalent O(8)Sr4LaCo octahedra, and faces with two equivalent O(4)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 6-53°. In the thirteenth O site, O(13) is bonded to two equivalent Sr(2), two equivalent La(1), one Co(1), and one Co(3) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(14)Sr2La2Co2 octahedra, a cornercorner with one O(16)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with four equivalent O(5)Sr4LaCo octahedra, corners with four equivalent O(2)SrLa4Co octahedra, edges with two equivalent O(13)Sr2La2Co2 octahedra, a faceface with one O(5)Sr4LaCo octahedra, a faceface with one O(6)Sr4LaCo octahedra, a faceface with one O(1)SrLa4Co octahedra, a faceface with one O(2)SrLa4Co octahedra, faces with two equivalent O(10)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the fourteenth O site, O(14) is bonded to two equivalent Sr(3), two equivalent La(2), one Co(1), and one Co(2) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(13)Sr2La2Co2 octahedra, a cornercorner with one O(15)Sr2La2Co2 octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with four equivalent O(6)Sr4LaCo octahedra, corners with four equivalent O(3)SrLa4Co octahedra, edges with two equivalent O(14)Sr2La2Co2 octahedra, a faceface with one O(6)Sr4LaCo octahedra, a faceface with one O(7)Sr4LaCo octahedra, a faceface with one O(2)SrLa4Co octahedra, a faceface with one O(3)SrLa4Co octahedra, faces with two equivalent O(10)Sr2La2Co2 octahedra, and faces with two equivalent O(11)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the fifteenth O site, O(15) is bonded to two equivalent Sr(4), two equivalent La(3), one Co(2), and one Co(4) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(14)Sr2La2Co2 octahedra, a cornercorner with one O(16)Sr2La2Co2 octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with four equivalent O(7)Sr4LaCo octahedra, corners with four equivalent O(4)SrLa4Co octahedra, edges with two equivalent O(15)Sr2La2Co2 octahedra, a faceface with one O(7)Sr4LaCo octahedra, a faceface with one O(8)Sr4LaCo octahedra, a faceface with one O(3)SrLa4Co octahedra, a faceface with one O(4)SrLa4Co octahedra, faces with two equivalent O(11)Sr2La2Co2 octahedra, and faces with two equivalent O(12)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the sixteenth O site, O(16) is bonded to two equivalent Sr(1), two equivalent La(4), one Co(3), and one Co(4) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(13)Sr2La2Co2 octahedra, a cornercorner with one O(15)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with four equivalent O(8)Sr4LaCo octahedra, corners with four equivalent O(1)SrLa4Co octahedra, edges with two equivalent O(16)Sr2La2Co2 octahedra, a faceface with one O(5)Sr4LaCo octahedra, a faceface with one O(8)Sr4LaCo octahedra, a faceface with one O(1)SrLa4Co octahedra, a faceface with one O(4)SrLa4Co octahedra, faces with two equivalent O(12)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°.

LaSrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(9), two equivalent O(16), two equivalent O(5), and two equivalent O(8) atoms. The Sr(1)-O(1) bond length is 2.43 Å. The Sr(1)-O(12) bond length is 2.66 Å. The Sr(1)-O(9) bond length is 2.66 Å. Both Sr(1)-O(16) bond lengths are 2.65 Å. Both Sr(1)-O(5) bond lengths are 2.78 Å. There is one shorter (2.74 Å) and one longer (2.76 Å) Sr(1)-O(8) bond length. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(10), one O(2), one O(9), two equivalent O(13), two equivalent O(5), and two equivalent O(6) atoms. The Sr(2)-O(10) bond length is 2.68 Å. The Sr(2)-O(2) bond length is 2.47 Å. The Sr(2)-O(9) bond length is 2.65 Å. There is one shorter (2.68 Å) and one longer (2.69 Å) Sr(2)-O(13) bond length. There is one shorter (2.75 Å) and one longer (2.77 Å) Sr(2)-O(5) bond length. There is one shorter (2.74 Å) and one longer (2.75 Å) Sr(2)-O(6) bond length. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(3), two equivalent O(14), two equivalent O(6), and two equivalent O(7) atoms. The Sr(3)-O(10) bond length is 2.66 Å. The Sr(3)-O(11) bond length is 2.66 Å. The Sr(3)-O(3) bond length is 2.43 Å. Both Sr(3)-O(14) bond lengths are 2.65 Å. There is one shorter (2.75 Å) and one longer (2.76 Å) Sr(3)-O(6) bond length. There is one shorter (2.77 Å) and one longer (2.78 Å) Sr(3)-O(7) bond length. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(4), two equivalent O(15), two equivalent O(7), and two equivalent O(8) atoms. The Sr(4)-O(11) bond length is 2.66 Å. The Sr(4)-O(12) bond length is 2.67 Å. The Sr(4)-O(4) bond length is 2.47 Å. Both Sr(4)-O(15) bond lengths are 2.68 Å. There is one shorter (2.75 Å) and one longer (2.76 Å) Sr(4)-O(7) bond length. There is one shorter (2.74 Å) and one longer (2.75 Å) Sr(4)-O(8) bond length. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(5), one O(9), two equivalent O(1), two equivalent O(13), and two equivalent O(2) atoms. The La(1)-O(10) bond length is 2.56 Å. The La(1)-O(5) bond length is 2.32 Å. The La(1)-O(9) bond length is 2.59 Å. Both La(1)-O(1) bond lengths are 2.78 Å. Both La(1)-O(13) bond lengths are 2.54 Å. There is one shorter (2.76 Å) and one longer (2.78 Å) La(1)-O(2) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(6), two equivalent O(14), two equivalent O(2), and two equivalent O(3) atoms. The La(2)-O(10) bond length is 2.56 Å. The La(2)-O(11) bond length is 2.56 Å. The La(2)-O(6) bond length is 2.39 Å. There is one shorter (2.58 Å) and one longer (2.59 Å) La(2)-O(14) bond length. Both La(2)-O(2) bond lengths are 2.73 Å. There is one shorter (2.71 Å) and one longer (2.72 Å) La(2)-O(3) bond length. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(7), two equivalent O(15), two equivalent O(3), and two equivalent O(4) atoms. The La(3)-O(11) bond length is 2.58 Å. The La(3)-O(12) bond length is 2.56 Å. The La(3)-O(7) bond length is 2.32 Å. Both La(3)-O(15) bond lengths are 2.54 Å. There is one shorter (2.77 Å) and one longer (2.78 Å) La(3)-O(3) bond length. There is one shorter (2.76 Å) and one longer (2.78 Å) La(3)-O(4) bond length. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(12), one O(8), one O(9), two equivalent O(1), two equivalent O(16), and two equivalent O(4) atoms. The La(4)-O(12) bond length is 2.56 Å. The La(4)-O(8) bond length is 2.39 Å. The La(4)-O(9) bond length is 2.56 Å. There is one shorter (2.70 Å) and one longer (2.72 Å) La(4)-O(1) bond length. There is one shorter (2.58 Å) and one longer (2.59 Å) La(4)-O(16) bond length. Both La(4)-O(4) bond lengths are 2.73 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(14), one O(2), one O(6), and two equivalent O(10) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Co(1)-O(13) bond length is 1.88 Å. The Co(1)-O(14) bond length is 1.87 Å. The Co(1)-O(2) bond length is 2.05 Å. The Co(1)-O(6) bond length is 2.09 Å. Both Co(1)-O(10) bond lengths are 1.93 Å. In the second Co site, Co(2) is bonded to one O(14), one O(15), one O(3), one O(7), and two equivalent O(11) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Co(2)-O(14) bond length is 1.99 Å. The Co(2)-O(15) bond length is 2.00 Å. The Co(2)-O(3) bond length is 2.11 Å. The Co(2)-O(7) bond length is 2.12 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Co(2)-O(11) bond length. In the third Co site, Co(3) is bonded to one O(1), one O(13), one O(16), one O(5), and two equivalent O(9) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Co(3)-O(1) bond length is 2.11 Å. The Co(3)-O(13) bond length is 2.00 Å. The Co(3)-O(16) bond length is 1.99 Å. The Co(3)-O(5) bond length is 2.12 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Co(3)-O(9) bond length. In the fourth Co site, Co(4) is bonded to one O(15), one O(16), one O(4), one O(8), and two equivalent O(12) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Co(4)-O(15) bond length is 1.88 Å. The Co(4)-O(16) bond length is 1.87 Å. The Co(4)-O(4) bond length is 2.05 Å. The Co(4)-O(8) bond length is 2.09 Å. Both Co(4)-O(12) bond lengths are 1.93 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent La(1), two equivalent La(4), and one Co(3) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(9)Sr2La2Co2 octahedra, a cornercorner with one O(5)Sr4LaCo octahedra, corners with two equivalent O(10)Sr2La2Co2 octahedra, corners with two equivalent O(13)Sr2La2Co2 octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with three equivalent O(12)Sr2La2Co2 octahedra, corners with four equivalent O(16)Sr2La2Co2 octahedra, an edgeedge with one O(2)SrLa4Co octahedra, an edgeedge with one O(4)SrLa4Co octahedra, edges with two equivalent O(5)Sr4LaCo octahedra, edges with two equivalent O(8)Sr4LaCo octahedra, edges with two equivalent O(1)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the second O site, O(2) is bonded to one Sr(2), two equivalent La(1), two equivalent La(2), and one Co(1) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(10)Sr2La2Co2 octahedra, a cornercorner with one O(6)Sr4LaCo octahedra, corners with two equivalent O(11)Sr2La2Co2 octahedra, corners with two equivalent O(14)Sr2La2Co2 octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with three equivalent O(9)Sr2La2Co2 octahedra, corners with four equivalent O(13)Sr2La2Co2 octahedra, an edgeedge with one O(1)SrLa4Co octahedra, an edgeedge with one O(3)SrLa4Co octahedra, edges with two equivalent O(5)Sr4LaCo octahedra, edges with two equivalent O(6)Sr4LaCo octahedra, edges with two equivalent O(2)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, and faces with two equivalent O(10)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to one Sr(3), two equivalent La(2), two equivalent La(3), and one Co(2) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(11)Sr2La2Co2 octahedra, a cornercorner with one O(7)Sr4LaCo octahedra, corners with two equivalent O(12)Sr2La2Co2 octahedra, corners with two equivalent O(15)Sr2La2Co2 octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with three equivalent O(10)Sr2La2Co2 octahedra, corners with four equivalent O(14)Sr2La2Co2 octahedra, an edgeedge with one O(2)SrLa4Co octahedra, an edgeedge with one O(4)SrLa4Co octahedra, edges with two equivalent O(6)Sr4LaCo octahedra, edges with two equivalent O(7)Sr4LaCo octahedra, edges with two equivalent O(3)SrLa4Co octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, and faces with two equivalent O(11)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the fourth O site, O(4) is bonded to one Sr(4), two equivalent La(3), two equivalent La(4), and one Co(4) atom to form distorted OSrLa4Co octahedra that share a cornercorner with one O(12)Sr2La2Co2 octahedra, a cornercorner with one O(8)Sr4LaCo octahedra, corners with two equivalent O(16)Sr2La2Co2 octahedra, corners with two equivalent O(9)Sr2La2Co2 octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with three equivalent O(11)Sr2La2Co2 octahedra, corners with four equivalent O(15)Sr2La2Co2 octahedra, an edgeedge with one O(1)SrLa4Co octahedra, an edgeedge with one O(3)SrLa4Co octahedra, edges with two equivalent O(7)Sr4LaCo octahedra, edges with two equivalent O(8)Sr4LaCo octahedra, edges with two equivalent O(4)SrLa4Co octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(12)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Sr(2), one La(1), and one Co(3) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(9)Sr2La2Co2 octahedra, a cornercorner with one O(1)SrLa4Co octahedra, corners with two equivalent O(12)Sr2La2Co2 octahedra, corners with two equivalent O(16)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with three equivalent O(10)Sr2La2Co2 octahedra, corners with four equivalent O(13)Sr2La2Co2 octahedra, an edgeedge with one O(6)Sr4LaCo octahedra, an edgeedge with one O(8)Sr4LaCo octahedra, edges with two equivalent O(5)Sr4LaCo octahedra, edges with two equivalent O(1)SrLa4Co octahedra, edges with two equivalent O(2)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the sixth O site, O(6) is bonded to two equivalent Sr(2), two equivalent Sr(3), one La(2), and one Co(1) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(10)Sr2La2Co2 octahedra, a cornercorner with one O(2)SrLa4Co octahedra, corners with two equivalent O(13)Sr2La2Co2 octahedra, corners with two equivalent O(9)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with three equivalent O(11)Sr2La2Co2 octahedra, corners with four equivalent O(14)Sr2La2Co2 octahedra, an edgeedge with one O(5)Sr4LaCo octahedra, an edgeedge with one O(7)Sr4LaCo octahedra, edges with two equivalent O(6)Sr4LaCo octahedra, edges with two equivalent O(2)SrLa4Co octahedra, edges with two equivalent O(3)SrLa4Co octahedra, a faceface with one O(13)Sr2La2Co2 octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, and faces with two equivalent O(10)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the seventh O site, O(7) is bonded to two equivalent Sr(3), two equivalent Sr(4), one La(3), and one Co(2) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(11)Sr2La2Co2 octahedra, a cornercorner with one O(3)SrLa4Co octahedra, corners with two equivalent O(10)Sr2La2Co2 octahedra, corners with two equivalent O(14)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with three equivalent O(12)Sr2La2Co2 octahedra, corners with four equivalent O(15)Sr2La2Co2 octahedra, an edgeedge with one O(6)Sr4LaCo octahedra, an edgeedge with one O(8)Sr4LaCo octahedra, edges with two equivalent O(7)Sr4LaCo octahedra, edges with two equivalent O(3)SrLa4Co octahedra, edges with two equivalent O(4)SrLa4Co octahedra, a faceface with one O(14)Sr2La2Co2 octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, and faces with two equivalent O(11)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the eighth O site, O(8) is bonded to two equivalent Sr(1), two equivalent Sr(4), one La(4), and one Co(4) atom to form distorted OSr4LaCo octahedra that share a cornercorner with one O(12)Sr2La2Co2 octahedra, a cornercorner with one O(4)SrLa4Co octahedra, corners with two equivalent O(11)Sr2La2Co2 octahedra, corners with two equivalent O(15)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with three equivalent O(9)Sr2La2Co2 octahedra, corners with four equivalent O(16)Sr2La2Co2 octahedra, an edgeedge with one O(5)Sr4LaCo octahedra, an edgeedge with one O(7)Sr4LaCo octahedra, edges with two equivalent O(8)Sr4LaCo octahedra, edges with two equivalent O(1)SrLa4Co octahedra, edges with two equivalent O(4)SrLa4Co octahedra, a faceface with one O(15)Sr2La2Co2 octahedra, a faceface with one O(16)Sr2La2Co2 octahedra, and faces with two equivalent O(12)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(2), one La(1), one La(4), and two equivalent Co(3) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(5)Sr4LaCo octahedra, a cornercorner with one O(1)SrLa4Co octahedra, corners with two equivalent O(9)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with three equivalent O(8)Sr4LaCo octahedra, corners with three equivalent O(2)SrLa4Co octahedra, an edgeedge with one O(10)Sr2La2Co2 octahedra, an edgeedge with one O(12)Sr2La2Co2 octahedra, faces with two equivalent O(13)Sr2La2Co2 octahedra, faces with two equivalent O(16)Sr2La2Co2 octahedra, faces with two equivalent O(5)Sr4LaCo octahedra, and faces with two equivalent O(1)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 6-54°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(3), one La(1), one La(2), and two equivalent Co(1) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(6)Sr4LaCo octahedra, a cornercorner with one O(2)SrLa4Co octahedra, corners with two equivalent O(10)Sr2La2Co2 octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with three equivalent O(5)Sr4LaCo octahedra, corners with three equivalent O(3)SrLa4Co octahedra, an edgeedge with one O(11)Sr2La2Co2 octahedra, an edgeedge with one O(9)Sr2La2Co2 octahedra, faces with two equivalent O(13)Sr2La2Co2 octahedra, faces with two equivalent O(14)Sr2La2Co2 octahedra, faces with two equivalent O(6)Sr4LaCo octahedra, and faces with two equivalent O(2)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 6-53°. In the eleventh O site, O(11) is bonded to one Sr(3), one Sr(4), one La(2), one La(3), and two equivalent Co(2) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(7)Sr4LaCo octahedra, a cornercorner with one O(3)SrLa4Co octahedra, corners with two equivalent O(11)Sr2La2Co2 octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with three equivalent O(6)Sr4LaCo octahedra, corners with three equivalent O(4)SrLa4Co octahedra, an edgeedge with one O(10)Sr2La2Co2 octahedra, an edgeedge with one O(12)Sr2La2Co2 octahedra, faces with two equivalent O(14)Sr2La2Co2 octahedra, faces with two equivalent O(15)Sr2La2Co2 octahedra, faces with two equivalent O(7)Sr4LaCo octahedra, and faces with two equivalent O(3)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 7-54°. In the twelfth O site, O(12) is bonded to one Sr(1), one Sr(4), one La(3), one La(4), and two equivalent Co(4) atoms to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(8)Sr4LaCo octahedra, a cornercorner with one O(4)SrLa4Co octahedra, corners with two equivalent O(12)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with three equivalent O(7)Sr4LaCo octahedra, corners with three equivalent O(1)SrLa4Co octahedra, an edgeedge with one O(11)Sr2La2Co2 octahedra, an edgeedge with one O(9)Sr2La2Co2 octahedra, faces with two equivalent O(15)Sr2La2Co2 octahedra, faces with two equivalent O(16)Sr2La2Co2 octahedra, faces with two equivalent O(8)Sr4LaCo octahedra, and faces with two equivalent O(4)SrLa4Co octahedra. The corner-sharing octahedral tilt angles range from 6-53°. In the thirteenth O site, O(13) is bonded to two equivalent Sr(2), two equivalent La(1), one Co(1), and one Co(3) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(14)Sr2La2Co2 octahedra, a cornercorner with one O(16)Sr2La2Co2 octahedra, corners with two equivalent O(6)Sr4LaCo octahedra, corners with two equivalent O(1)SrLa4Co octahedra, corners with four equivalent O(5)Sr4LaCo octahedra, corners with four equivalent O(2)SrLa4Co octahedra, edges with two equivalent O(13)Sr2La2Co2 octahedra, a faceface with one O(5)Sr4LaCo octahedra, a faceface with one O(6)Sr4LaCo octahedra, a faceface with one O(1)SrLa4Co octahedra, a faceface with one O(2)SrLa4Co octahedra, faces with two equivalent O(10)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the fourteenth O site, O(14) is bonded to two equivalent Sr(3), two equivalent La(2), one Co(1), and one Co(2) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(13)Sr2La2Co2 octahedra, a cornercorner with one O(15)Sr2La2Co2 octahedra, corners with two equivalent O(7)Sr4LaCo octahedra, corners with two equivalent O(2)SrLa4Co octahedra, corners with four equivalent O(6)Sr4LaCo octahedra, corners with four equivalent O(3)SrLa4Co octahedra, edges with two equivalent O(14)Sr2La2Co2 octahedra, a faceface with one O(6)Sr4LaCo octahedra, a faceface with one O(7)Sr4LaCo octahedra, a faceface with one O(2)SrLa4Co octahedra, a faceface with one O(3)SrLa4Co octahedra, faces with two equivalent O(10)Sr2La2Co2 octahedra, and faces with two equivalent O(11)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the fifteenth O site, O(15) is bonded to two equivalent Sr(4), two equivalent La(3), one Co(2), and one Co(4) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(14)Sr2La2Co2 octahedra, a cornercorner with one O(16)Sr2La2Co2 octahedra, corners with two equivalent O(8)Sr4LaCo octahedra, corners with two equivalent O(3)SrLa4Co octahedra, corners with four equivalent O(7)Sr4LaCo octahedra, corners with four equivalent O(4)SrLa4Co octahedra, edges with two equivalent O(15)Sr2La2Co2 octahedra, a faceface with one O(7)Sr4LaCo octahedra, a faceface with one O(8)Sr4LaCo octahedra, a faceface with one O(3)SrLa4Co octahedra, a faceface with one O(4)SrLa4Co octahedra, faces with two equivalent O(11)Sr2La2Co2 octahedra, and faces with two equivalent O(12)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the sixteenth O site, O(16) is bonded to two equivalent Sr(1), two equivalent La(4), one Co(3), and one Co(4) atom to form distorted OSr2La2Co2 octahedra that share a cornercorner with one O(13)Sr2La2Co2 octahedra, a cornercorner with one O(15)Sr2La2Co2 octahedra, corners with two equivalent O(5)Sr4LaCo octahedra, corners with two equivalent O(4)SrLa4Co octahedra, corners with four equivalent O(8)Sr4LaCo octahedra, corners with four equivalent O(1)SrLa4Co octahedra, edges with two equivalent O(16)Sr2La2Co2 octahedra, a faceface with one O(5)Sr4LaCo octahedra, a faceface with one O(8)Sr4LaCo octahedra, a faceface with one O(1)SrLa4Co octahedra, a faceface with one O(4)SrLa4Co octahedra, faces with two equivalent O(12)Sr2La2Co2 octahedra, and faces with two equivalent O(9)Sr2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°.

[CIF] data_SrLaCoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.863 _cell_length_b 3.866 _cell_length_c 6.823 _cell_angle_alpha 106.308 _cell_angle_beta 106.417 _cell_angle_gamma 90.144 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaCoO4 _chemical_formula_sum 'Sr1 La1 Co1 O4' _cell_volume 93.443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.003 0.003 0.006 1.0 La La1 1 0.359 0.358 0.719 1.0 O O2 1 0.838 0.838 0.674 1.0 O O3 1 0.170 0.171 0.342 1.0 O O4 1 0.494 0.995 0.989 1.0 O O5 1 0.994 0.494 0.988 1.0 Sr Sr6 1 0.642 0.642 0.282 1.0 [/CIF]

K2O

C2/c

monoclinic

K2O is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/c space group. K(1) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. O(1) is bonded to six equivalent K(1) atoms to form a mixture of distorted corner and edge-sharing OK6 pentagonal pyramids.

K2O is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/c space group. K(1) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. There is one shorter (2.66 Å) and two longer (2.70 Å) K(1)-O(1) bond lengths. O(1) is bonded to six equivalent K(1) atoms to form a mixture of distorted corner and edge-sharing OK6 pentagonal pyramids.

[CIF] data_K2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.227 _cell_length_b 5.227 _cell_length_c 7.590 _cell_angle_alpha 70.350 _cell_angle_beta 70.350 _cell_angle_gamma 90.033 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2O _chemical_formula_sum 'K4 O2' _cell_volume 182.409 _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 0.076 0.321 0.852 1.0 K K1 1 0.679 0.924 0.648 1.0 K K2 1 0.924 0.679 0.148 1.0 K K3 1 0.321 0.076 0.352 1.0 O O4 1 0.129 0.871 0.750 1.0 O O5 1 0.871 0.129 0.250 1.0 [/CIF]

Ba7MnFe6F34

C2/m

monoclinic

Ba7MnFe6F34 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(3), one F(6), one F(7), one F(8), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(4), two equivalent F(6), two equivalent F(7), and two equivalent F(8) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent F(2), four equivalent F(7), and four equivalent F(9) atoms. Mn(1) is bonded to two equivalent F(1) and four equivalent F(10) atoms to form MnF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share a cornercorner with one Mn(1)F6 octahedra and a cornercorner with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are ten inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Fe(2) atom. In the second F site, F(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Fe(2) atom. In the third F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Fe(1) atom. In the fifth F site, F(7) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom. In the sixth F site, F(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Fe(1) atom. In the seventh F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(3), and one Fe(1) atom. In the eighth F site, F(10) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(1), and one Fe(1) atom. In the ninth F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Mn(1) atom. In the tenth F site, F(2) is bonded in a distorted single-bond geometry to one Ba(3) and one Fe(2) atom.

Ba7MnFe6F34 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(1), one F(10), one F(3), one F(6), one F(7), one F(8), one F(9), and two equivalent F(4) atoms. The Ba(1)-F(1) bond length is 2.64 Å. The Ba(1)-F(10) bond length is 2.92 Å. The Ba(1)-F(3) bond length is 3.03 Å. The Ba(1)-F(6) bond length is 2.65 Å. The Ba(1)-F(7) bond length is 3.07 Å. The Ba(1)-F(8) bond length is 2.75 Å. The Ba(1)-F(9) bond length is 2.65 Å. There is one shorter (2.72 Å) and one longer (2.81 Å) Ba(1)-F(4) bond length. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(4), two equivalent F(6), two equivalent F(7), and two equivalent F(8) atoms. The Ba(2)-F(3) bond length is 2.83 Å. Both Ba(2)-F(4) bond lengths are 3.05 Å. Both Ba(2)-F(6) bond lengths are 2.75 Å. Both Ba(2)-F(7) bond lengths are 2.72 Å. Both Ba(2)-F(8) bond lengths are 2.81 Å. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent F(2), four equivalent F(7), and four equivalent F(9) atoms. Both Ba(3)-F(2) bond lengths are 2.72 Å. All Ba(3)-F(7) bond lengths are 2.77 Å. All Ba(3)-F(9) bond lengths are 2.91 Å. Mn(1) is bonded to two equivalent F(1) and four equivalent F(10) atoms to form MnF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 37°. Both Mn(1)-F(1) bond lengths are 2.07 Å. All Mn(1)-F(10) bond lengths are 2.24 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share a cornercorner with one Mn(1)F6 octahedra and a cornercorner with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 37°. The Fe(1)-F(10) bond length is 1.99 Å. The Fe(1)-F(5) bond length is 2.01 Å. The Fe(1)-F(6) bond length is 1.94 Å. The Fe(1)-F(7) bond length is 1.98 Å. The Fe(1)-F(8) bond length is 1.94 Å. The Fe(1)-F(9) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 37°. The Fe(2)-F(2) bond length is 1.93 Å. The Fe(2)-F(3) bond length is 1.97 Å. Both Fe(2)-F(4) bond lengths are 1.96 Å. Both Fe(2)-F(5) bond lengths are 1.97 Å. There are ten inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Fe(2) atom. In the second F site, F(4) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Fe(2) atom. In the third F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Fe(1) atom. In the fifth F site, F(7) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom. In the sixth F site, F(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Fe(1) atom. In the seventh F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(3), and one Fe(1) atom. In the eighth F site, F(10) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(1), and one Fe(1) atom. In the ninth F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Mn(1) atom. In the tenth F site, F(2) is bonded in a distorted single-bond geometry to one Ba(3) and one Fe(2) atom.

[CIF] data_Ba7MnFe6F34 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.427 _cell_length_b 10.427 _cell_length_c 7.847 _cell_angle_alpha 79.893 _cell_angle_beta 79.893 _cell_angle_gamma 67.541 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7MnFe6F34 _chemical_formula_sum 'Ba7 Mn1 Fe6 F34' _cell_volume 770.628 _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 0.160 0.555 0.296 1.0 Ba Ba1 1 0.445 0.840 0.704 1.0 Ba Ba2 1 0.840 0.445 0.704 1.0 Ba Ba3 1 0.555 0.160 0.296 1.0 Ba Ba4 1 0.262 0.262 0.875 1.0 Ba Ba5 1 0.738 0.738 0.125 1.0 Ba Ba6 1 0.000 0.000 0.000 1.0 Mn Mn7 1 0.500 0.500 0.500 1.0 Fe Fe8 1 0.353 0.866 0.201 1.0 Fe Fe9 1 0.866 0.353 0.201 1.0 Fe Fe10 1 0.647 0.134 0.799 1.0 Fe Fe11 1 0.172 0.172 0.460 1.0 Fe Fe12 1 0.828 0.828 0.540 1.0 Fe Fe13 1 0.134 0.647 0.799 1.0 F F14 1 0.432 0.432 0.314 1.0 F F15 1 0.568 0.568 0.686 1.0 F F16 1 0.108 0.108 0.694 1.0 F F17 1 0.892 0.892 0.306 1.0 F F18 1 0.251 0.251 0.240 1.0 F F19 1 0.749 0.749 0.760 1.0 F F20 1 0.882 0.647 0.455 1.0 F F21 1 0.353 0.118 0.545 1.0 F F22 1 0.118 0.353 0.545 1.0 F F23 1 0.647 0.882 0.455 1.0 F F24 1 0.014 0.770 0.617 1.0 F F25 1 0.230 0.986 0.383 1.0 F F26 1 0.986 0.230 0.383 1.0 F F27 1 0.770 0.014 0.617 1.0 F F28 1 0.490 0.753 0.033 1.0 F F29 1 0.247 0.510 0.967 1.0 F F30 1 0.510 0.247 0.967 1.0 F F31 1 0.753 0.490 0.033 1.0 F F32 1 0.736 0.998 0.994 1.0 F F33 1 0.002 0.264 0.006 1.0 F F34 1 0.264 0.002 0.006 1.0 F F35 1 0.998 0.736 0.994 1.0 F F36 1 0.483 0.959 0.196 1.0 F F37 1 0.041 0.517 0.804 1.0 F F38 1 0.517 0.041 0.804 1.0 F F39 1 0.959 0.483 0.196 1.0 F F40 1 0.789 0.210 0.797 1.0 F F41 1 0.790 0.211 0.203 1.0 F F42 1 0.211 0.790 0.203 1.0 F F43 1 0.210 0.789 0.797 1.0 F F44 1 0.447 0.724 0.389 1.0 F F45 1 0.276 0.553 0.611 1.0 F F46 1 0.553 0.276 0.611 1.0 F F47 1 0.724 0.447 0.389 1.0 [/CIF]

KLa(FeO3)4

Amm2

orthorhombic

KLa(FeO3)4 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one K(1), one La(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one K(1), one La(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to one K(1), one La(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Fe(1) atoms.

KLa(FeO3)4 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Both K(1)-O(2) bond lengths are 2.82 Å. Both K(1)-O(3) bond lengths are 2.85 Å. All K(1)-O(1) bond lengths are 2.85 Å. There are two shorter (2.72 Å) and two longer (2.74 Å) K(1)-O(4) bond lengths. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Both La(1)-O(2) bond lengths are 2.62 Å. Both La(1)-O(3) bond lengths are 2.60 Å. All La(1)-O(1) bond lengths are 2.61 Å. There are two shorter (2.70 Å) and two longer (2.76 Å) La(1)-O(5) bond lengths. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(3) bond length is 1.94 Å. The Fe(1)-O(4) bond length is 1.89 Å. The Fe(1)-O(5) bond length is 1.96 Å. Both Fe(1)-O(1) bond lengths are 1.93 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one K(1), one La(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one K(1), one La(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to one K(1), one La(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Fe(1) atoms.

[CIF] data_KLa(FeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.461 _cell_length_b 5.461 _cell_length_c 7.697 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.209 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLa(FeO3)4 _chemical_formula_sum 'K1 La1 Fe4 O12' _cell_volume 229.518 _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 1.000 1.000 0.000 1.0 La La1 1 0.501 0.501 0.500 1.0 Fe Fe2 1 0.500 0.000 0.755 1.0 Fe Fe3 1 0.500 0.000 0.245 1.0 Fe Fe4 1 0.000 0.500 0.245 1.0 Fe Fe5 1 0.000 0.500 0.755 1.0 O O6 1 0.740 0.260 0.739 1.0 O O7 1 0.260 0.740 0.739 1.0 O O8 1 0.260 0.740 0.261 1.0 O O9 1 0.740 0.260 0.261 1.0 O O10 1 0.742 0.742 0.741 1.0 O O11 1 0.257 0.257 0.733 1.0 O O12 1 0.257 0.257 0.267 1.0 O O13 1 0.742 0.742 0.259 1.0 O O14 1 0.498 0.004 0.000 1.0 O O15 1 0.504 0.995 0.500 1.0 O O16 1 0.004 0.498 0.000 1.0 O O17 1 0.995 0.504 0.500 1.0 [/CIF]

Ba7Ca2Mn5O20

R-3m

trigonal

Ba7Ca2Mn5O20 crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1) and nine equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Ba site, Ba(2) is bonded to six equivalent O(2) atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent Mn(1)O4 tetrahedra and faces with two equivalent Ca(1)O6 octahedra. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(4), three equivalent O(1), and six equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. Ca(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O4 tetrahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O6 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4) and three equivalent O(2) atoms to form MnO4 tetrahedra that share corners with three equivalent Ba(2)O6 cuboctahedra and corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Mn site, Mn(3) is bonded to six equivalent O(3) atoms to form MnO6 octahedra that share faces with six equivalent Ba(1)O12 cuboctahedra and faces with two equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Ca(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), one Ca(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(4), three equivalent Ba(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3) and one Mn(1) atom.

Ba7Ca2Mn5O20 crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1) and nine equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ba(1)-O(1) bond lengths are 3.13 Å. There are six shorter (2.96 Å) and three longer (3.01 Å) Ba(1)-O(3) bond lengths. In the second Ba site, Ba(2) is bonded to six equivalent O(2) atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent Mn(1)O4 tetrahedra and faces with two equivalent Ca(1)O6 octahedra. All Ba(2)-O(2) bond lengths are 2.84 Å. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(4), three equivalent O(1), and six equivalent O(2) atoms. The Ba(3)-O(4) bond length is 2.75 Å. All Ba(3)-O(1) bond lengths are 2.73 Å. All Ba(3)-O(2) bond lengths are 3.02 Å. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Ba(4)-O(3) bond lengths are 2.71 Å. All Ba(4)-O(1) bond lengths are 3.00 Å. Ca(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O4 tetrahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O6 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ca(1)-O(1) bond lengths are 2.19 Å. All Ca(1)-O(2) bond lengths are 2.46 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4) and three equivalent O(2) atoms to form MnO4 tetrahedra that share corners with three equivalent Ba(2)O6 cuboctahedra and corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 23°. The Mn(1)-O(4) bond length is 1.69 Å. All Mn(1)-O(2) bond lengths are 1.73 Å. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn(2)-O(1) bond lengths are 1.88 Å. All Mn(2)-O(3) bond lengths are 2.02 Å. In the third Mn site, Mn(3) is bonded to six equivalent O(3) atoms to form MnO6 octahedra that share faces with six equivalent Ba(1)O12 cuboctahedra and faces with two equivalent Mn(2)O6 octahedra. All Mn(3)-O(3) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Ca(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), one Ca(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(4), three equivalent Ba(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3) and one Mn(1) atom.

[CIF] data_Ba7Ca2Mn5O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.755 _cell_length_b 17.755 _cell_length_c 17.755 _cell_angle_alpha 19.147 _cell_angle_beta 19.147 _cell_angle_gamma 19.147 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7Ca2Mn5O20 _chemical_formula_sum 'Ba7 Ca2 Mn5 O20' _cell_volume 526.327 _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 0.854 0.854 0.854 1.0 Ba Ba1 1 0.146 0.146 0.146 1.0 Ba Ba2 1 0.000 0.000 0.000 1.0 Ba Ba3 1 0.388 0.388 0.388 1.0 Ba Ba4 1 0.773 0.773 0.773 1.0 Ba Ba5 1 0.227 0.227 0.227 1.0 Ba Ba6 1 0.612 0.612 0.612 1.0 Ca Ca7 1 0.075 0.075 0.075 1.0 Ca Ca8 1 0.925 0.925 0.925 1.0 Mn Mn9 1 0.697 0.697 0.697 1.0 Mn Mn10 1 0.303 0.303 0.303 1.0 Mn Mn11 1 0.549 0.549 0.549 1.0 Mn Mn12 1 0.451 0.451 0.451 1.0 Mn Mn13 1 0.500 0.500 0.500 1.0 O O14 1 0.723 0.262 0.723 1.0 O O15 1 0.392 0.867 0.867 1.0 O O16 1 0.262 0.723 0.723 1.0 O O17 1 0.867 0.867 0.392 1.0 O O18 1 0.738 0.277 0.277 1.0 O O19 1 0.377 0.817 0.377 1.0 O O20 1 0.817 0.377 0.377 1.0 O O21 1 0.623 0.183 0.623 1.0 O O22 1 0.723 0.723 0.262 1.0 O O23 1 0.277 0.738 0.277 1.0 O O24 1 0.665 0.665 0.665 1.0 O O25 1 0.133 0.608 0.133 1.0 O O26 1 0.377 0.377 0.817 1.0 O O27 1 0.867 0.392 0.867 1.0 O O28 1 0.133 0.133 0.608 1.0 O O29 1 0.183 0.623 0.623 1.0 O O30 1 0.608 0.133 0.133 1.0 O O31 1 0.335 0.335 0.335 1.0 O O32 1 0.623 0.623 0.183 1.0 O O33 1 0.277 0.277 0.738 1.0 [/CIF]

YbAu3

P6_3/mmc

hexagonal

YbAu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to twelve equivalent Au(1) atoms to form a mixture of corner and face-sharing YbAu12 cuboctahedra. Au(1) is bonded in a distorted see-saw-like geometry to four equivalent Yb(1) atoms.

YbAu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to twelve equivalent Au(1) atoms to form a mixture of corner and face-sharing YbAu12 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.04 Å) Yb(1)-Au(1) bond lengths. Au(1) is bonded in a distorted see-saw-like geometry to four equivalent Yb(1) atoms.

[CIF] data_YbAu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.932 _cell_length_b 5.932 _cell_length_c 4.992 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAu3 _chemical_formula_sum 'Yb2 Au6' _cell_volume 152.126 _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 0.333 0.667 0.750 1.0 Yb Yb1 1 0.667 0.333 0.250 1.0 Au Au2 1 0.165 0.331 0.250 1.0 Au Au3 1 0.669 0.835 0.250 1.0 Au Au4 1 0.165 0.835 0.250 1.0 Au Au5 1 0.835 0.669 0.750 1.0 Au Au6 1 0.331 0.165 0.750 1.0 Au Au7 1 0.835 0.165 0.750 1.0 [/CIF]

Li3Co2O5

P-1

triclinic

Li3Co2O5 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(5), and three equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Li site, Li(3) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one 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(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(5), and three equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), three equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li4Co2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(5)Li3Co3 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, an edgeedge with one O(1)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), two equivalent Li(4), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li4Co2 octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with four equivalent O(1)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), and three equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with three equivalent O(5)Li3Co3 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, edges with three equivalent O(4)Li3Co3 octahedra, and edges with three equivalent O(1)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.

Li3Co2O5 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(5), and three equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(1)-O(3) bond length is 2.20 Å. There is one shorter (2.15 Å) and one longer (2.21 Å) Li(1)-O(5) bond length. There are a spread of Li(1)-O(1) bond distances ranging from 2.09-2.17 Å. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Li(2)-O(4) bond lengths are 2.09 Å. There are two shorter (2.16 Å) and two longer (2.21 Å) Li(2)-O(2) bond lengths. In the third Li site, Li(3) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one 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(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(3)-O(2) bond length is 2.07 Å. The Li(3)-O(5) bond length is 2.19 Å. There is one shorter (2.03 Å) and one longer (2.09 Å) Li(3)-O(3) bond length. There is one shorter (2.15 Å) and one longer (2.25 Å) Li(3)-O(4) bond length. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Li(4)-O(1) bond lengths are 2.08 Å. There are two shorter (2.05 Å) and two longer (2.18 Å) Li(4)-O(3) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Co(1)-O(3) bond length is 1.77 Å. The Co(1)-O(5) bond length is 2.07 Å. There is one shorter (1.87 Å) and one longer (2.09 Å) Co(1)-O(1) bond length. There is one shorter (1.94 Å) and one longer (2.15 Å) Co(1)-O(2) bond length. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(5), and three equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Co(2)-O(2) bond length is 2.01 Å. There is one shorter (1.95 Å) and one longer (2.11 Å) Co(2)-O(5) bond length. There are a spread of Co(2)-O(4) bond distances ranging from 1.93-2.14 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), three equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li4Co2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(5)Li3Co3 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, an edgeedge with one O(1)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), two equivalent Li(4), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li4Co2 octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with four equivalent O(1)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), and three equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with three equivalent O(5)Li3Co3 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, edges with three equivalent O(4)Li3Co3 octahedra, and edges with three equivalent O(1)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.

[CIF] data_Li3Co2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.944 _cell_length_b 6.525 _cell_length_c 9.830 _cell_angle_alpha 78.638 _cell_angle_beta 86.714 _cell_angle_gamma 77.176 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Co2O5 _chemical_formula_sum 'Li6 Co4 O10' _cell_volume 180.496 _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 0.805 0.892 0.402 1.0 Li Li1 1 0.000 0.500 0.000 1.0 Li Li2 1 0.413 0.693 0.203 1.0 Li Li3 1 0.587 0.307 0.797 1.0 Li Li4 1 0.195 0.108 0.598 1.0 Li Li5 1 0.500 0.500 0.500 1.0 Co Co6 1 0.904 0.687 0.693 1.0 Co Co7 1 0.096 0.313 0.307 1.0 Co Co8 1 0.294 0.899 0.898 1.0 Co Co9 1 0.706 0.101 0.102 1.0 O O10 1 0.326 0.794 0.564 1.0 O O11 1 0.538 0.385 0.162 1.0 O O12 1 0.960 0.576 0.344 1.0 O O13 1 0.141 0.189 0.960 1.0 O O14 1 0.743 0.980 0.755 1.0 O O15 1 0.257 0.020 0.245 1.0 O O16 1 0.462 0.615 0.838 1.0 O O17 1 0.859 0.811 0.040 1.0 O O18 1 0.040 0.424 0.656 1.0 O O19 1 0.674 0.206 0.436 1.0 [/CIF]

K2Be2O3

P2_1/c

monoclinic

K2Be2O3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one Be(1), two equivalent O(1), and four equivalent O(2) atoms. Be(1) is bonded in a distorted trigonal planar geometry to one K(1), one O(1), and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Be(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent K(1) and two equivalent Be(1) atoms.

K2Be2O3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one Be(1), two equivalent O(1), and four equivalent O(2) atoms. The K(1)-Be(1) bond length is 3.02 Å. There is one shorter (2.73 Å) and one longer (3.20 Å) K(1)-O(1) bond length. There are a spread of K(1)-O(2) bond distances ranging from 2.68-3.27 Å. Be(1) is bonded in a distorted trigonal planar geometry to one K(1), one O(1), and two equivalent O(2) atoms. The Be(1)-O(1) bond length is 1.49 Å. Both Be(1)-O(2) bond lengths are 1.58 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Be(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent K(1) and two equivalent Be(1) atoms.

[CIF] data_K2Be2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.188 _cell_length_b 4.956 _cell_length_c 6.437 _cell_angle_alpha 64.966 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Be2O3 _chemical_formula_sum 'K4 Be4 O6' _cell_volume 236.684 _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 0.354 0.785 0.921 1.0 K K1 1 0.146 0.785 0.421 1.0 K K2 1 0.854 0.215 0.579 1.0 K K3 1 0.646 0.215 0.079 1.0 Be Be4 1 0.509 0.697 0.504 1.0 Be Be5 1 0.009 0.303 0.996 1.0 Be Be6 1 0.991 0.697 0.004 1.0 Be Be7 1 0.491 0.303 0.496 1.0 O O8 1 0.500 0.000 0.500 1.0 O O9 1 0.000 0.000 0.000 1.0 O O10 1 0.959 0.611 0.797 1.0 O O11 1 0.459 0.389 0.703 1.0 O O12 1 0.541 0.611 0.297 1.0 O O13 1 0.041 0.389 0.203 1.0 [/CIF]