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Ti3Mn2Co(PO4)6

R3

trigonal

Ti3Mn2Co(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. Co(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-48°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Co(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom.

Ti3Mn2Co(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(1)-O(2) bond lengths are 2.06 Å. All Ti(1)-O(5) bond lengths are 1.91 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(2)-O(1) bond lengths are 1.89 Å. All Ti(2)-O(4) bond lengths are 2.04 Å. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(3)-O(7) bond lengths are 2.09 Å. All Ti(3)-O(8) bond lengths are 1.88 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Mn(1)-O(2) bond lengths are 2.31 Å. All Mn(1)-O(6) bond lengths are 2.19 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. All Mn(2)-O(4) bond lengths are 2.29 Å. All Mn(2)-O(7) bond lengths are 2.27 Å. Co(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Co(1)-O(3) bond lengths are 1.97 Å. All Co(1)-O(6) bond lengths are 2.12 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-48°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Co(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom.

[CIF] data_Ti3Mn2Co(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.657 _cell_length_b 8.657 _cell_length_c 8.657 _cell_angle_alpha 60.041 _cell_angle_beta 60.041 _cell_angle_gamma 60.041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Mn2Co(PO4)6 _chemical_formula_sum 'Ti3 Mn2 Co1 P6 O24' _cell_volume 459.144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.144 0.144 0.144 1.0 Ti Ti1 1 0.354 0.354 0.354 1.0 Ti Ti2 1 0.647 0.647 0.647 1.0 Mn Mn3 1 0.996 0.996 0.996 1.0 Mn Mn4 1 0.499 0.499 0.499 1.0 Co Co5 1 0.856 0.856 0.856 1.0 P P6 1 0.542 0.250 0.957 1.0 P P7 1 0.957 0.542 0.250 1.0 P P8 1 0.250 0.957 0.542 1.0 P P9 1 0.752 0.044 0.459 1.0 P P10 1 0.044 0.459 0.752 1.0 P P11 1 0.459 0.752 0.044 1.0 O O12 1 0.314 0.119 0.494 1.0 O O13 1 0.494 0.314 0.119 1.0 O O14 1 0.914 0.058 0.263 1.0 O O15 1 0.119 0.494 0.314 1.0 O O16 1 0.806 0.013 0.614 1.0 O O17 1 0.584 0.236 0.436 1.0 O O18 1 0.058 0.263 0.914 1.0 O O19 1 0.236 0.436 0.584 1.0 O O20 1 0.377 0.194 1.000 1.0 O O21 1 0.436 0.584 0.236 1.0 O O22 1 0.733 0.091 0.946 1.0 O O23 1 1.000 0.377 0.194 1.0 O O24 1 0.013 0.614 0.806 1.0 O O25 1 0.263 0.914 0.058 1.0 O O26 1 0.554 0.417 0.765 1.0 O O27 1 0.614 0.806 0.013 1.0 O O28 1 0.765 0.554 0.417 1.0 O O29 1 0.946 0.733 0.091 1.0 O O30 1 0.417 0.765 0.554 1.0 O O31 1 0.194 1.000 0.377 1.0 O O32 1 0.878 0.500 0.693 1.0 O O33 1 0.091 0.946 0.733 1.0 O O34 1 0.500 0.693 0.878 1.0 O O35 1 0.693 0.878 0.500 1.0 [/CIF]

Mn3O5F

C2/m

monoclinic

Mn3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(4)O4F2 octahedra, corners with five equivalent Mn(2)O5F octahedra, an edgeedge with one Mn(3)O4F2 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Mn site, Mn(2) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(3)O4F2 octahedra, corners with five equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(4)O4F2 octahedra, and an edgeedge with one Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the third Mn site, Mn(3) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with six equivalent Mn(2)O5F octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(3)O4F2 octahedra, corners with six equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom.

Mn3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(4)O4F2 octahedra, corners with five equivalent Mn(2)O5F octahedra, an edgeedge with one Mn(3)O4F2 octahedra, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. The Mn(1)-O(2) bond length is 2.09 Å. The Mn(1)-O(3) bond length is 1.93 Å. Both Mn(1)-O(1) bond lengths are 1.94 Å. Both Mn(1)-O(4) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(3)O4F2 octahedra, corners with five equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(4)O4F2 octahedra, and an edgeedge with one Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. The Mn(2)-O(3) bond length is 1.93 Å. Both Mn(2)-O(1) bond lengths are 1.93 Å. There is one shorter (1.86 Å) and one longer (1.98 Å) Mn(2)-O(2) bond length. The Mn(2)-F(1) bond length is 1.98 Å. In the third Mn site, Mn(3) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with six equivalent Mn(2)O5F octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. All Mn(3)-O(1) bond lengths are 1.94 Å. Both Mn(3)-F(1) bond lengths are 2.08 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(3)O4F2 octahedra, corners with six equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-57°. Both Mn(4)-O(3) bond lengths are 2.00 Å. Both Mn(4)-O(4) bond lengths are 1.93 Å. Both Mn(4)-F(1) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom.

[CIF] data_Mn3O5F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.458 _cell_length_b 5.458 _cell_length_c 7.249 _cell_angle_alpha 71.256 _cell_angle_beta 71.256 _cell_angle_gamma 70.658 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3O5F _chemical_formula_sum 'Mn6 O10 F2' _cell_volume 187.294 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.670 0.670 0.840 1.0 Mn Mn1 1 0.348 0.348 0.673 1.0 Mn Mn2 1 0.652 0.652 0.327 1.0 Mn Mn3 1 0.330 0.330 0.160 1.0 Mn Mn4 1 0.000 0.000 0.500 1.0 Mn Mn5 1 0.000 0.000 0.000 1.0 O O6 1 0.640 0.030 0.669 1.0 O O7 1 0.970 0.360 0.331 1.0 O O8 1 0.569 0.569 0.624 1.0 O O9 1 0.235 0.235 0.961 1.0 O O10 1 0.765 0.765 0.039 1.0 O O11 1 0.431 0.431 0.376 1.0 O O12 1 0.360 0.970 0.331 1.0 O O13 1 0.030 0.640 0.669 1.0 O O14 1 0.694 0.306 0.000 1.0 O O15 1 0.306 0.694 0.000 1.0 F F16 1 0.880 0.880 0.305 1.0 F F17 1 0.120 0.120 0.695 1.0 [/CIF]

Ti3NiSb2(PO4)6

R3

trigonal

Ti3NiSb2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Ni(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(4) and three equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Sb(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Sb(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom.

Ti3NiSb2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(1)-O(2) bond lengths are 2.08 Å. All Ti(1)-O(5) bond lengths are 1.97 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(2)-O(1) bond lengths are 1.92 Å. All Ti(2)-O(4) bond lengths are 2.10 Å. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(3)-O(7) bond lengths are 2.13 Å. All Ti(3)-O(8) bond lengths are 1.94 Å. Ni(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ni(1)-O(3) bond lengths are 1.96 Å. All Ni(1)-O(6) bond lengths are 2.18 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Sb(1)-O(2) bond lengths are 2.53 Å. All Sb(1)-O(6) bond lengths are 2.19 Å. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(4) and three equivalent O(7) atoms. All Sb(2)-O(4) bond lengths are 2.30 Å. All Sb(2)-O(7) bond lengths are 2.45 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.59 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Sb(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Sb(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Sb(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom.

[CIF] data_Ti3NiSb2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.874 _cell_length_b 8.874 _cell_length_c 8.874 _cell_angle_alpha 58.853 _cell_angle_beta 58.853 _cell_angle_gamma 58.853 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3NiSb2(PO4)6 _chemical_formula_sum 'Ti3 Ni1 Sb2 P6 O24' _cell_volume 481.150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.146 0.146 0.146 1.0 Ti Ti1 1 0.351 0.351 0.351 1.0 Ti Ti2 1 0.649 0.649 0.649 1.0 Ni Ni3 1 0.850 0.850 0.850 1.0 Sb Sb4 1 0.991 0.991 0.991 1.0 Sb Sb5 1 0.496 0.496 0.496 1.0 P P6 1 0.042 0.461 0.752 1.0 P P7 1 0.461 0.752 0.042 1.0 P P8 1 0.251 0.959 0.541 1.0 P P9 1 0.541 0.251 0.959 1.0 P P10 1 0.959 0.541 0.251 1.0 P P11 1 0.752 0.042 0.461 1.0 O O12 1 0.118 0.501 0.306 1.0 O O13 1 0.306 0.118 0.501 1.0 O O14 1 0.063 0.269 0.915 1.0 O O15 1 0.501 0.306 0.118 1.0 O O16 1 0.015 0.615 0.799 1.0 O O17 1 0.234 0.435 0.581 1.0 O O18 1 0.269 0.915 0.063 1.0 O O19 1 0.435 0.581 0.234 1.0 O O20 1 0.195 0.997 0.384 1.0 O O21 1 0.581 0.234 0.435 1.0 O O22 1 0.086 0.942 0.733 1.0 O O23 1 0.384 0.195 0.997 1.0 O O24 1 0.615 0.799 0.015 1.0 O O25 1 0.915 0.063 0.269 1.0 O O26 1 0.417 0.770 0.560 1.0 O O27 1 0.799 0.015 0.615 1.0 O O28 1 0.560 0.417 0.770 1.0 O O29 1 0.733 0.086 0.942 1.0 O O30 1 0.770 0.560 0.417 1.0 O O31 1 0.997 0.384 0.195 1.0 O O32 1 0.495 0.696 0.885 1.0 O O33 1 0.942 0.733 0.086 1.0 O O34 1 0.696 0.885 0.495 1.0 O O35 1 0.885 0.495 0.696 1.0 [/CIF]

LiNbF5

C2/m

monoclinic

LiNbF5 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one F(3), one F(5), and two equivalent F(1) atoms to form LiF4 tetrahedra that share a cornercorner with one Nb(2)F6 octahedra, corners with three equivalent Nb(1)F6 octahedra, and an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-51°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbF6 octahedra that share corners with two equivalent Nb(2)F6 octahedra and corners with six equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second Nb site, Nb(2) is bonded to one F(4), one F(6), two equivalent F(2), and two equivalent F(5) atoms to form NbF6 octahedra that share corners with two equivalent Nb(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Nb(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Nb(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Nb(2) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Nb(2) atom.

LiNbF5 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one F(3), one F(5), and two equivalent F(1) atoms to form LiF4 tetrahedra that share a cornercorner with one Nb(2)F6 octahedra, corners with three equivalent Nb(1)F6 octahedra, and an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-51°. The Li(1)-F(3) bond length is 1.83 Å. The Li(1)-F(5) bond length is 1.84 Å. There is one shorter (1.92 Å) and one longer (2.00 Å) Li(1)-F(1) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbF6 octahedra that share corners with two equivalent Nb(2)F6 octahedra and corners with six equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. Both Nb(1)-F(1) bond lengths are 2.07 Å. Both Nb(1)-F(2) bond lengths are 2.06 Å. Both Nb(1)-F(3) bond lengths are 1.99 Å. In the second Nb site, Nb(2) is bonded to one F(4), one F(6), two equivalent F(2), and two equivalent F(5) atoms to form NbF6 octahedra that share corners with two equivalent Nb(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. The Nb(2)-F(4) bond length is 1.92 Å. The Nb(2)-F(6) bond length is 1.91 Å. Both Nb(2)-F(2) bond lengths are 2.17 Å. Both Nb(2)-F(5) bond lengths are 1.98 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Nb(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Nb(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Nb(2) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Nb(2) atom.

[CIF] data_LiNbF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.155 _cell_length_b 9.155 _cell_length_c 5.280 _cell_angle_alpha 84.407 _cell_angle_beta 84.407 _cell_angle_gamma 114.629 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbF5 _chemical_formula_sum 'Li4 Nb4 F20' _cell_volume 395.657 _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 0.858 0.482 0.429 1.0 Li Li1 1 0.518 0.142 0.571 1.0 Li Li2 1 0.482 0.858 0.429 1.0 Li Li3 1 0.142 0.518 0.571 1.0 Nb Nb4 1 0.808 0.192 0.000 1.0 Nb Nb5 1 0.748 0.748 0.753 1.0 Nb Nb6 1 0.252 0.252 0.247 1.0 Nb Nb7 1 0.192 0.808 0.000 1.0 F F8 1 0.928 0.341 0.653 1.0 F F9 1 0.978 0.783 0.876 1.0 F F10 1 0.659 0.072 0.347 1.0 F F11 1 0.823 0.394 0.131 1.0 F F12 1 0.606 0.177 0.869 1.0 F F13 1 0.871 0.871 0.428 1.0 F F14 1 0.727 0.541 0.640 1.0 F F15 1 0.783 0.978 0.876 1.0 F F16 1 0.655 0.655 0.103 1.0 F F17 1 0.459 0.273 0.360 1.0 F F18 1 0.541 0.727 0.640 1.0 F F19 1 0.345 0.345 0.897 1.0 F F20 1 0.217 0.022 0.124 1.0 F F21 1 0.273 0.459 0.360 1.0 F F22 1 0.129 0.129 0.572 1.0 F F23 1 0.394 0.823 0.131 1.0 F F24 1 0.177 0.606 0.869 1.0 F F25 1 0.341 0.928 0.653 1.0 F F26 1 0.022 0.217 0.124 1.0 F F27 1 0.072 0.659 0.347 1.0 [/CIF]

MnSiO3

C2/c

monoclinic

MnSiO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Mn(2)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Si(1) atom.

MnSiO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Mn(1)-O(2) bond lengths are 2.03 Å. Both Mn(1)-O(3) bond lengths are 2.12 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Mn(2)O6 octahedra. Both Mn(2)-O(2) bond lengths are 2.13 Å. There are two shorter (2.13 Å) and two longer (2.30 Å) Mn(2)-O(3) bond lengths. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. The Si(1)-O(2) bond length is 1.61 Å. The Si(1)-O(3) bond length is 1.63 Å. There is one shorter (1.64 Å) and one longer (1.65 Å) Si(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Si(1) atom.

[CIF] data_MnSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.342 _cell_length_b 6.776 _cell_length_c 6.776 _cell_angle_alpha 86.511 _cell_angle_beta 76.024 _cell_angle_gamma 76.025 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSiO3 _chemical_formula_sum 'Mn4 Si4 O12' _cell_volume 230.971 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.750 0.251 0.249 1.0 Mn Mn1 1 0.750 0.896 0.604 1.0 Mn Mn2 1 0.250 0.749 0.751 1.0 Mn Mn3 1 0.250 0.104 0.396 1.0 Si Si4 1 0.232 0.215 0.884 1.0 Si Si5 1 0.268 0.616 0.285 1.0 Si Si6 1 0.768 0.785 0.116 1.0 Si Si7 1 0.732 0.384 0.715 1.0 O O8 1 0.969 0.375 0.833 1.0 O O9 1 0.531 0.667 0.125 1.0 O O10 1 0.031 0.625 0.167 1.0 O O11 1 0.469 0.333 0.875 1.0 O O12 1 0.136 0.137 0.113 1.0 O O13 1 0.364 0.387 0.363 1.0 O O14 1 0.864 0.863 0.887 1.0 O O15 1 0.636 0.613 0.637 1.0 O O16 1 0.340 0.038 0.712 1.0 O O17 1 0.160 0.788 0.462 1.0 O O18 1 0.660 0.962 0.288 1.0 O O19 1 0.840 0.212 0.538 1.0 [/CIF]

Li3MnCoO5

Cm

monoclinic

Li3MnCoO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second Li site, Li(2) is bonded to one O(10), one O(4), two equivalent O(1), 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(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the third Li site, Li(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), two equivalent O(10), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)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 fifth Li site, Li(5) is bonded to one O(2), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the sixth Li site, Li(6) is bonded to one O(5), one O(9), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)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(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-19°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(8), two equivalent O(10), and two equivalent O(2) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second Mn site, Mn(2) is bonded to one O(2), one O(6), two equivalent O(5), 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(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one 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(5)O6 octahedra, edges with two equivalent Li(6)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 10-14°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(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 4-19°. In the second Co site, Co(2) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(9) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(10)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second O site, O(2) is bonded to one Li(5), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(8)Li3Mn3 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(9)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(6), and one Co(2) atom to form OLi5Co octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the fourth O site, O(4) 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(10)Li3Mn2Co octahedra, a cornercorner with one O(8)Li3Mn3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Li(3), one Li(6), two equivalent Li(1), and two equivalent Mn(2) atoms to form distorted OLi4Mn2 octahedra that share a cornercorner with one O(9)Li4Co2 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-20°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(5), two equivalent Li(6), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-20°. In the seventh O site, O(7) is bonded to one Li(4), two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(9)Li4Co2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the eighth O site, O(8) is bonded to one Li(5), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Co3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Co(2) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li4Mn2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Co3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(4), two equivalent Mn(1), and one Co(1) atom to form distorted OLi3Mn2Co octahedra that share a cornercorner with one O(1)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 3-13°.

Li3MnCoO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(9) bond length is 2.05 Å. Both Li(1)-O(5) bond lengths are 2.34 Å. Both Li(1)-O(7) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to one O(10), one O(4), two equivalent O(1), 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(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. The Li(2)-O(10) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.18 Å. Both Li(2)-O(1) bond lengths are 2.01 Å. Both Li(2)-O(8) bond lengths are 2.34 Å. In the third Li site, Li(3) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. The Li(3)-O(5) bond length is 2.14 Å. The Li(3)-O(6) bond length is 2.17 Å. Both Li(3)-O(2) bond lengths are 2.43 Å. Both Li(3)-O(9) bond lengths are 2.00 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), two equivalent O(10), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)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 Li(4)-O(1) bond length is 2.10 Å. The Li(4)-O(7) bond length is 2.08 Å. Both Li(4)-O(10) bond lengths are 2.40 Å. Both Li(4)-O(3) bond lengths are 1.98 Å. In the fifth Li site, Li(5) is bonded to one O(2), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. The Li(5)-O(2) bond length is 2.13 Å. The Li(5)-O(8) bond length is 2.15 Å. Both Li(5)-O(4) bond lengths are 2.23 Å. Both Li(5)-O(6) bond lengths are 2.01 Å. In the sixth Li site, Li(6) is bonded to one O(5), one O(9), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)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(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-19°. The Li(6)-O(5) bond length is 2.14 Å. The Li(6)-O(9) bond length is 2.10 Å. Both Li(6)-O(3) bond lengths are 2.10 Å. Both Li(6)-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(8), two equivalent O(10), and two equivalent O(2) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-O(8) bond length is 1.97 Å. Both Mn(1)-O(10) bond lengths are 1.94 Å. Both Mn(1)-O(2) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(6), two equivalent O(5), 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(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one 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(5)O6 octahedra, edges with two equivalent Li(6)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 10-14°. The Mn(2)-O(2) bond length is 2.10 Å. The Mn(2)-O(6) bond length is 1.80 Å. Both Mn(2)-O(5) bond lengths are 1.92 Å. Both Mn(2)-O(8) bond lengths are 2.02 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(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 4-19°. The Co(1)-O(1) bond length is 1.95 Å. The Co(1)-O(10) bond length is 2.16 Å. Both Co(1)-O(4) bond lengths are 2.09 Å. Both Co(1)-O(7) bond lengths are 1.98 Å. In the second Co site, Co(2) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(9) atoms to form distorted CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. The Co(2)-O(3) bond length is 1.81 Å. The Co(2)-O(7) bond length is 2.24 Å. Both Co(2)-O(1) bond lengths are 2.14 Å. Both Co(2)-O(9) bond lengths are 2.00 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(10)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second O site, O(2) is bonded to one Li(5), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share a cornercorner with one O(8)Li3Mn3 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(9)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(6), and one Co(2) atom to form OLi5Co octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the fourth O site, O(4) 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(10)Li3Mn2Co octahedra, a cornercorner with one O(8)Li3Mn3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fifth O site, O(5) is bonded to one Li(3), one Li(6), two equivalent Li(1), and two equivalent Mn(2) atoms to form distorted OLi4Mn2 octahedra that share a cornercorner with one O(9)Li4Co2 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-20°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(5), two equivalent Li(6), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-20°. In the seventh O site, O(7) is bonded to one Li(4), two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Co3 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(9)Li4Co2 octahedra, and edges with two equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the eighth O site, O(8) is bonded to one Li(5), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Co3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), two equivalent Li(3), and two equivalent Co(2) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li4Mn2 octahedra, a cornercorner with one O(3)Li5Co octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Co3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(9)Li4Co2 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(4), two equivalent Mn(1), and one Co(1) atom to form distorted OLi3Mn2Co octahedra that share a cornercorner with one O(1)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li5Co octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 3-13°.

[CIF] data_Li3MnCoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.526 _cell_length_b 6.526 _cell_length_c 9.895 _cell_angle_alpha 79.987 _cell_angle_beta 79.987 _cell_angle_gamma 25.862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MnCoO5 _chemical_formula_sum 'Li6 Mn2 Co2 O10' _cell_volume 180.865 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.502 0.502 0.509 1.0 Li Li1 1 0.706 0.706 0.884 1.0 Li Li2 1 0.887 0.887 0.321 1.0 Li Li3 1 0.106 0.106 0.684 1.0 Li Li4 1 0.297 0.297 0.109 1.0 Li Li5 1 0.202 0.202 0.401 1.0 Mn Mn6 1 0.999 0.999 0.001 1.0 Mn Mn7 1 0.605 0.605 0.205 1.0 Co Co8 1 0.398 0.398 0.793 1.0 Co Co9 1 0.790 0.790 0.589 1.0 O O10 1 0.254 0.254 0.748 1.0 O O11 1 0.460 0.460 0.132 1.0 O O12 1 0.655 0.655 0.553 1.0 O O13 1 0.863 0.863 0.945 1.0 O O14 1 0.055 0.055 0.325 1.0 O O15 1 0.739 0.739 0.241 1.0 O O16 1 0.947 0.947 0.662 1.0 O O17 1 0.138 0.138 0.063 1.0 O O18 1 0.352 0.352 0.460 1.0 O O19 1 0.544 0.544 0.874 1.0 [/CIF]

Rb4OCl2

I-42d

tetragonal

Rb4OCl2 crystallizes in the tetragonal I-42d space group. Rb(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent Cl(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Rb(1) atoms. Cl(1) is bonded in a 8-coordinate geometry to eight equivalent Rb(1) atoms.

Rb4OCl2 crystallizes in the tetragonal I-42d space group. Rb(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent Cl(1) atoms. The Rb(1)-O(1) bond length is 2.75 Å. There are a spread of Rb(1)-Cl(1) bond distances ranging from 3.20-3.59 Å. O(1) is bonded in a square co-planar geometry to four equivalent Rb(1) atoms. Cl(1) is bonded in a 8-coordinate geometry to eight equivalent Rb(1) atoms.

[CIF] data_Rb4Cl2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.379 _cell_length_b 8.379 _cell_length_c 8.379 _cell_angle_alpha 112.221 _cell_angle_beta 112.221 _cell_angle_gamma 104.102 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Cl2O _chemical_formula_sum 'Rb8 Cl4 O2' _cell_volume 449.939 _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 0.137 0.418 0.154 1.0 Rb Rb1 1 0.168 0.387 0.654 1.0 Rb Rb2 1 0.486 0.832 0.219 1.0 Rb Rb3 1 0.733 0.514 0.346 1.0 Rb Rb4 1 0.582 0.736 0.719 1.0 Rb Rb5 1 0.264 0.983 0.846 1.0 Rb Rb6 1 0.017 0.863 0.281 1.0 Rb Rb7 1 0.613 0.267 0.781 1.0 Cl Cl8 1 0.983 0.625 0.858 1.0 Cl Cl9 1 0.875 0.017 0.642 1.0 Cl Cl10 1 0.767 0.125 0.142 1.0 Cl Cl11 1 0.375 0.233 0.358 1.0 O O12 1 0.500 0.500 0.000 1.0 O O13 1 0.250 0.750 0.500 1.0 [/CIF]

CdGePO7

Cmce

orthorhombic

CdGePO7 crystallizes in the orthorhombic Cmce space group. Cd(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CdO6 octahedra that share corners with two equivalent Ge(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. Ge(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form GeO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra, corners with two equivalent Ge(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-55°. P(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ge(1)O6 octahedra and corners with four equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are five inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Cd(1) and one Ge(1) atom. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Ge(1) atoms. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Ge(1) and one P(1) atom.

CdGePO7 crystallizes in the orthorhombic Cmce space group. Cd(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CdO6 octahedra that share corners with two equivalent Ge(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Cd(1)-O(2) bond lengths are 2.29 Å. Both Cd(1)-O(3) bond lengths are 2.36 Å. Both Cd(1)-O(4) bond lengths are 2.33 Å. Ge(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form GeO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra, corners with two equivalent Ge(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-55°. Both Ge(1)-O(1) bond lengths are 1.94 Å. Both Ge(1)-O(3) bond lengths are 1.86 Å. Both Ge(1)-O(5) bond lengths are 1.89 Å. P(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ge(1)O6 octahedra and corners with four equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.55 Å. Both P(1)-O(1) bond lengths are 1.56 Å. There are five inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Cd(1) and one Ge(1) atom. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent Ge(1) atoms. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Ge(1) and one P(1) atom.

[CIF] data_CdGePO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.557 _cell_length_b 6.557 _cell_length_c 13.439 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 113.947 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdGePO7 _chemical_formula_sum 'Cd4 Ge4 P4 O28' _cell_volume 528.084 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.651 0.849 0.750 1.0 Cd Cd1 1 0.349 0.151 0.250 1.0 Cd Cd2 1 0.849 0.651 0.250 1.0 Cd Cd3 1 0.151 0.349 0.750 1.0 Ge Ge4 1 0.500 0.000 0.500 1.0 Ge Ge5 1 0.000 0.500 0.000 1.0 Ge Ge6 1 0.500 0.000 0.000 1.0 Ge Ge7 1 0.000 0.500 0.500 1.0 P P8 1 0.150 0.850 0.822 1.0 P P9 1 0.850 0.150 0.178 1.0 P P10 1 0.350 0.650 0.322 1.0 P P11 1 0.650 0.350 0.678 1.0 O O12 1 0.469 0.168 0.613 1.0 O O13 1 0.531 0.832 0.387 1.0 O O14 1 0.031 0.332 0.113 1.0 O O15 1 0.332 0.031 0.887 1.0 O O16 1 0.969 0.668 0.887 1.0 O O17 1 0.668 0.969 0.113 1.0 O O18 1 0.168 0.469 0.387 1.0 O O19 1 0.832 0.531 0.613 1.0 O O20 1 0.530 0.470 0.737 1.0 O O21 1 0.470 0.530 0.263 1.0 O O22 1 0.970 0.030 0.237 1.0 O O23 1 0.030 0.970 0.763 1.0 O O24 1 0.683 0.906 0.576 1.0 O O25 1 0.317 0.094 0.424 1.0 O O26 1 0.817 0.594 0.076 1.0 O O27 1 0.594 0.817 0.924 1.0 O O28 1 0.183 0.406 0.924 1.0 O O29 1 0.406 0.183 0.076 1.0 O O30 1 0.906 0.683 0.424 1.0 O O31 1 0.094 0.317 0.576 1.0 O O32 1 0.266 0.734 0.756 1.0 O O33 1 0.734 0.266 0.244 1.0 O O34 1 0.234 0.766 0.256 1.0 O O35 1 0.766 0.234 0.744 1.0 O O36 1 0.238 0.762 0.544 1.0 O O37 1 0.762 0.238 0.456 1.0 O O38 1 0.262 0.738 0.044 1.0 O O39 1 0.738 0.262 0.956 1.0 [/CIF]

Li2Sc(PO4)2

P2_1/c

monoclinic

Li2Sc(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one P(1) atom.

Li2Sc(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(3) bond length is 2.11 Å. There is one shorter (1.98 Å) and one longer (2.23 Å) Li(1)-O(4) bond length. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Sc(1)-O(1) bond lengths are 2.18 Å. Both Sc(1)-O(2) bond lengths are 2.09 Å. Both Sc(1)-O(3) bond lengths are 2.08 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-54°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Li(1), one Sc(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one P(1) atom.

[CIF] data_Li2Sc(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.384 _cell_length_b 4.985 _cell_length_c 8.350 _cell_angle_alpha 64.453 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Sc(PO4)2 _chemical_formula_sum 'Li4 Sc2 P4 O16' _cell_volume 314.830 _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 0.870 0.442 0.166 1.0 Li Li1 1 0.630 0.442 0.666 1.0 Li Li2 1 0.130 0.558 0.834 1.0 Li Li3 1 0.370 0.558 0.334 1.0 Sc Sc4 1 0.500 0.500 0.000 1.0 Sc Sc5 1 0.000 0.500 0.500 1.0 P P6 1 0.656 0.841 0.266 1.0 P P7 1 0.844 0.841 0.766 1.0 P P8 1 0.344 0.159 0.734 1.0 P P9 1 0.156 0.159 0.234 1.0 O O10 1 0.675 0.183 0.172 1.0 O O11 1 0.825 0.183 0.672 1.0 O O12 1 0.325 0.817 0.828 1.0 O O13 1 0.175 0.817 0.328 1.0 O O14 1 0.820 0.684 0.310 1.0 O O15 1 0.680 0.684 0.810 1.0 O O16 1 0.180 0.316 0.690 1.0 O O17 1 0.320 0.316 0.190 1.0 O O18 1 0.558 0.733 0.148 1.0 O O19 1 0.942 0.733 0.648 1.0 O O20 1 0.442 0.267 0.852 1.0 O O21 1 0.058 0.267 0.352 1.0 O O22 1 0.557 0.761 0.438 1.0 O O23 1 0.943 0.761 0.938 1.0 O O24 1 0.443 0.239 0.562 1.0 O O25 1 0.057 0.239 0.062 1.0 [/CIF]

Ca(VO3)2

Pmn2_1

orthorhombic

Ca(VO3)2 crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 3-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to one Ca(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent V(1) atoms.

Ca(VO3)2 crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. The Ca(1)-O(3) bond length is 2.64 Å. The Ca(1)-O(4) bond length is 2.45 Å. Both Ca(1)-O(1) bond lengths are 2.39 Å. There are two shorter (2.48 Å) and two longer (2.61 Å) Ca(1)-O(2) bond lengths. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 3-39°. The V(1)-O(3) bond length is 1.88 Å. The V(1)-O(4) bond length is 1.89 Å. There is one shorter (1.73 Å) and one longer (2.14 Å) V(1)-O(1) bond length. There is one shorter (1.73 Å) and one longer (2.30 Å) V(1)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to one Ca(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent V(1) atoms.

[CIF] data_CaV2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.446 _cell_length_b 5.488 _cell_length_c 7.312 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaV2O6 _chemical_formula_sum 'Ca2 V4 O12' _cell_volume 218.516 _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 0.520 0.302 0.500 1.0 Ca Ca1 1 0.020 0.698 0.000 1.0 V V2 1 0.040 0.232 0.757 1.0 V V3 1 0.540 0.768 0.257 1.0 V V4 1 0.540 0.768 0.743 1.0 V V5 1 0.040 0.232 0.243 1.0 O O6 1 0.207 0.966 0.217 1.0 O O7 1 0.263 0.456 0.778 1.0 O O8 1 0.707 0.034 0.283 1.0 O O9 1 0.763 0.544 0.722 1.0 O O10 1 0.763 0.544 0.278 1.0 O O11 1 0.707 0.034 0.717 1.0 O O12 1 0.263 0.456 0.222 1.0 O O13 1 0.207 0.966 0.783 1.0 O O14 1 0.039 0.240 0.500 1.0 O O15 1 0.429 0.739 0.500 1.0 O O16 1 0.929 0.261 0.000 1.0 O O17 1 0.539 0.760 0.000 1.0 [/CIF]

LuCuS2

P2_12_12_1

orthorhombic

LuCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Cu(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Lu(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SLu3Cu3 octahedra.

LuCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are a spread of Lu(1)-S(1) bond distances ranging from 2.62-2.67 Å. There is one shorter (2.72 Å) and two longer (2.73 Å) Lu(1)-S(2) bond lengths. Cu(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. The Cu(1)-S(1) bond length is 2.27 Å. There are a spread of Cu(1)-S(2) bond distances ranging from 2.29-2.80 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Lu(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SLu3Cu3 octahedra.

[CIF] data_LuCuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.932 _cell_length_b 6.196 _cell_length_c 13.182 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCuS2 _chemical_formula_sum 'Lu4 Cu4 S8' _cell_volume 321.163 _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 Lu Lu0 1 0.282 0.754 0.634 1.0 Lu Lu1 1 0.782 0.746 0.366 1.0 Lu Lu2 1 0.718 0.254 0.866 1.0 Lu Lu3 1 0.218 0.246 0.134 1.0 Cu Cu4 1 0.706 0.348 0.556 1.0 Cu Cu5 1 0.206 0.152 0.444 1.0 Cu Cu6 1 0.294 0.848 0.944 1.0 Cu Cu7 1 0.794 0.652 0.056 1.0 S S8 1 0.778 0.519 0.707 1.0 S S9 1 0.278 0.981 0.293 1.0 S S10 1 0.222 0.019 0.793 1.0 S S11 1 0.722 0.481 0.207 1.0 S S12 1 0.784 0.984 0.540 1.0 S S13 1 0.284 0.516 0.460 1.0 S S14 1 0.216 0.484 0.960 1.0 S S15 1 0.716 0.016 0.040 1.0 [/CIF]

BaAuP

P6_3/mmc

hexagonal

BaAuP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent Au(1) and six equivalent P(1) atoms to form a mixture of edge and face-sharing BaP6Au6 cuboctahedra. Au(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent P(1) atoms. P(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Au(1) atoms.

BaAuP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent Au(1) and six equivalent P(1) atoms to form a mixture of edge and face-sharing BaP6Au6 cuboctahedra. All Ba(1)-Au(1) bond lengths are 3.44 Å. All Ba(1)-P(1) bond lengths are 3.44 Å. Au(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent P(1) atoms. All Au(1)-P(1) bond lengths are 2.56 Å. P(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Au(1) atoms.

[CIF] data_BaPAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.428 _cell_length_b 4.428 _cell_length_c 9.201 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPAu _chemical_formula_sum 'Ba2 P2 Au2' _cell_volume 156.227 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Ba Ba1 1 0.000 0.000 0.500 1.0 P P2 1 0.333 0.667 0.250 1.0 P P3 1 0.667 0.333 0.750 1.0 Au Au4 1 0.333 0.667 0.750 1.0 Au Au5 1 0.667 0.333 0.250 1.0 [/CIF]

Li2VF6

Cmc2_1

orthorhombic

Li2VF6 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with five equivalent Li(1)F5 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one V(1) atom.

Li2VF6 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. The Li(1)-F(1) bond length is 1.93 Å. Both Li(1)-F(2) bond lengths are 1.98 Å. Both Li(1)-F(3) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. Both Li(2)-F(2) bond lengths are 2.02 Å. Both Li(2)-F(3) bond lengths are 1.94 Å. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with five equivalent Li(1)F5 trigonal bipyramids. The V(1)-F(1) bond length is 1.87 Å. The V(1)-F(4) bond length is 1.78 Å. Both V(1)-F(2) bond lengths are 1.92 Å. Both V(1)-F(3) bond lengths are 1.92 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one V(1) atom.

[CIF] data_Li2VF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.557 _cell_length_b 5.557 _cell_length_c 8.615 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 121.499 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VF6 _chemical_formula_sum 'Li4 V2 F12' _cell_volume 226.825 _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 0.568 0.432 0.023 1.0 Li Li1 1 0.730 0.270 0.531 1.0 Li Li2 1 0.270 0.730 0.031 1.0 Li Li3 1 0.432 0.568 0.523 1.0 V V4 1 0.884 0.116 0.240 1.0 V V5 1 0.116 0.884 0.740 1.0 F F6 1 0.696 0.304 0.194 1.0 F F7 1 0.609 0.922 0.401 1.0 F F8 1 0.650 0.835 0.090 1.0 F F9 1 0.078 0.391 0.401 1.0 F F10 1 0.835 0.650 0.590 1.0 F F11 1 0.064 0.936 0.279 1.0 F F12 1 0.936 0.064 0.779 1.0 F F13 1 0.165 0.350 0.090 1.0 F F14 1 0.922 0.609 0.901 1.0 F F15 1 0.350 0.165 0.590 1.0 F F16 1 0.391 0.078 0.901 1.0 F F17 1 0.304 0.696 0.694 1.0 [/CIF]

Cs3TlBr6

Fm-3m

cubic

Cs3TlBr6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent Br(1) atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Cs(2)Br6 octahedra, and faces with four equivalent Tl(1)Br6 octahedra. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) atoms to form CsBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Cs(2)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a linear geometry to one Cs(2), four equivalent Cs(1), and one Tl(1) atom.

Cs3TlBr6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to twelve equivalent Br(1) atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Cs(2)Br6 octahedra, and faces with four equivalent Tl(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 4.38 Å. In the second Cs site, Cs(2) is bonded to six equivalent Br(1) atoms to form CsBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cs(2)-Br(1) bond lengths are 3.40 Å. Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Cs(2)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tl(1)-Br(1) bond lengths are 2.79 Å. Br(1) is bonded in a linear geometry to one Cs(2), four equivalent Cs(1), and one Tl(1) atom.

[CIF] data_Cs3TlBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.747 _cell_length_b 8.747 _cell_length_c 8.747 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3TlBr6 _chemical_formula_sum 'Cs3 Tl1 Br6' _cell_volume 473.238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Cs Cs2 1 0.500 0.500 0.500 1.0 Tl Tl3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.775 0.225 0.225 1.0 Br Br5 1 0.225 0.225 0.775 1.0 Br Br6 1 0.225 0.775 0.775 1.0 Br Br7 1 0.225 0.775 0.225 1.0 Br Br8 1 0.775 0.225 0.775 1.0 Br Br9 1 0.775 0.775 0.225 1.0 [/CIF]

Y(WFe5)2

Immm

orthorhombic

Y(WFe5)2 crystallizes in the orthorhombic Immm space group. Y(1) is bonded in a 20-coordinate geometry to two equivalent W(1), two equivalent Fe(4), four equivalent Fe(1), four equivalent Fe(2), and eight equivalent Fe(3) atoms. W(1) is bonded in a 14-coordinate geometry to one Y(1), one W(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Y(1), two equivalent W(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Y(1), two equivalent W(1), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms. In the third Fe site, Fe(3) is bonded to two equivalent Y(1), two equivalent W(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8W2 cuboctahedra. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Y(1), four equivalent W(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms.

Y(WFe5)2 crystallizes in the orthorhombic Immm space group. Y(1) is bonded in a 20-coordinate geometry to two equivalent W(1), two equivalent Fe(4), four equivalent Fe(1), four equivalent Fe(2), and eight equivalent Fe(3) atoms. Both Y(1)-W(1) bond lengths are 3.01 Å. Both Y(1)-Fe(4) bond lengths are 3.15 Å. All Y(1)-Fe(1) bond lengths are 3.02 Å. All Y(1)-Fe(2) bond lengths are 3.01 Å. All Y(1)-Fe(3) bond lengths are 3.24 Å. W(1) is bonded in a 14-coordinate geometry to one Y(1), one W(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms. The W(1)-W(1) bond length is 2.50 Å. Both W(1)-Fe(1) bond lengths are 2.67 Å. Both W(1)-Fe(2) bond lengths are 2.60 Å. All W(1)-Fe(3) bond lengths are 2.59 Å. All W(1)-Fe(4) bond lengths are 2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Y(1), two equivalent W(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms. Both Fe(1)-Fe(2) bond lengths are 2.68 Å. Both Fe(1)-Fe(4) bond lengths are 2.65 Å. All Fe(1)-Fe(3) bond lengths are 2.44 Å. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Y(1), two equivalent W(1), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms. Both Fe(2)-Fe(4) bond lengths are 2.63 Å. All Fe(2)-Fe(3) bond lengths are 2.45 Å. In the third Fe site, Fe(3) is bonded to two equivalent Y(1), two equivalent W(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8W2 cuboctahedra. Both Fe(3)-Fe(3) bond lengths are 2.35 Å. Both Fe(3)-Fe(4) bond lengths are 2.64 Å. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Y(1), four equivalent W(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms. The Fe(4)-Fe(4) bond length is 2.23 Å.

[CIF] data_Y(Fe5W)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.690 _cell_length_b 6.470 _cell_length_c 6.470 _cell_angle_alpha 97.610 _cell_angle_beta 111.252 _cell_angle_gamma 68.748 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(Fe5W)2 _chemical_formula_sum 'Y1 Fe10 W2' _cell_volume 170.559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.723 0.777 0.223 1.0 Fe Fe2 1 0.277 0.223 0.777 1.0 Fe Fe3 1 0.500 0.779 0.779 1.0 Fe Fe4 1 0.500 0.221 0.221 1.0 Fe Fe5 1 0.500 0.000 0.500 1.0 Fe Fe6 1 0.000 0.000 0.500 1.0 Fe Fe7 1 0.500 0.500 0.000 1.0 Fe Fe8 1 0.000 0.500 0.000 1.0 Fe Fe9 1 0.631 0.369 0.631 1.0 Fe Fe10 1 0.369 0.631 0.369 1.0 W W11 1 0.000 0.354 0.354 1.0 W W12 1 0.000 0.646 0.646 1.0 [/CIF]

CuRh2Se4

Fd-3m

cubic

CuRh2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Rh(1) is bonded to six equivalent Se(1) atoms to form RhSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and edges with six equivalent Rh(1)Se6 octahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with twelve equivalent Rh(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 58°. Se(1) is bonded to three equivalent Rh(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SeCuRh3 trigonal pyramids.

CuRh2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Rh(1) is bonded to six equivalent Se(1) atoms to form RhSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and edges with six equivalent Rh(1)Se6 octahedra. All Rh(1)-Se(1) bond lengths are 2.49 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with twelve equivalent Rh(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu(1)-Se(1) bond lengths are 2.39 Å. Se(1) is bonded to three equivalent Rh(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SeCuRh3 trigonal pyramids.

[CIF] data_Cu(RhSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.286 _cell_length_b 7.286 _cell_length_c 7.286 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu(RhSe2)2 _chemical_formula_sum 'Cu2 Rh4 Se8' _cell_volume 273.504 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.875 0.875 0.875 1.0 Cu Cu1 1 0.125 0.125 0.125 1.0 Rh Rh2 1 0.500 0.500 0.500 1.0 Rh Rh3 1 0.500 0.000 0.500 1.0 Rh Rh4 1 0.000 0.500 0.500 1.0 Rh Rh5 1 0.500 0.500 0.000 1.0 Se Se6 1 0.259 0.259 0.723 1.0 Se Se7 1 0.741 0.741 0.741 1.0 Se Se8 1 0.741 0.741 0.277 1.0 Se Se9 1 0.259 0.723 0.259 1.0 Se Se10 1 0.259 0.259 0.259 1.0 Se Se11 1 0.277 0.741 0.741 1.0 Se Se12 1 0.741 0.277 0.741 1.0 Se Se13 1 0.723 0.259 0.259 1.0 [/CIF]

EuNbZnBiO6

F-43m

cubic

EuNbZnBiO6 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 Bi(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Zn(1)O6 octahedra. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to twelve equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Zn(1)O6 octahedra. O(1) is bonded in a distorted linear geometry to two equivalent Eu(1), one Nb(1), one Zn(1), and two equivalent Bi(1) atoms.

EuNbZnBiO6 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 Bi(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Zn(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.86 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 1.99 Å. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zn(1)-O(1) bond lengths are 2.05 Å. Bi(1) is bonded to twelve equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Zn(1)O6 octahedra. All Bi(1)-O(1) bond lengths are 2.86 Å. O(1) is bonded in a distorted linear geometry to two equivalent Eu(1), one Nb(1), one Zn(1), and two equivalent Bi(1) atoms.

[CIF] data_EuNbZnBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.717 _cell_length_b 5.717 _cell_length_c 5.717 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuNbZnBiO6 _chemical_formula_sum 'Eu1 Nb1 Zn1 Bi1 O6' _cell_volume 132.114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.750 0.750 0.750 1.0 Nb Nb1 1 0.000 0.000 0.000 1.0 Zn Zn2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.250 0.250 0.250 1.0 O O4 1 0.753 0.247 0.247 1.0 O O5 1 0.247 0.753 0.753 1.0 O O6 1 0.753 0.247 0.753 1.0 O O7 1 0.247 0.753 0.247 1.0 O O8 1 0.753 0.753 0.247 1.0 O O9 1 0.247 0.247 0.753 1.0 [/CIF]

Pt

Fm-3m

cubic

Pt is Copper structured and crystallizes in the cubic Fm-3m space group. Pt(1) is bonded to twelve equivalent Pt(1) atoms to form a mixture of edge, corner, and face-sharing PtPt12 cuboctahedra.

Pt is Copper structured and crystallizes in the cubic Fm-3m space group. Pt(1) is bonded to twelve equivalent Pt(1) atoms to form a mixture of edge, corner, and face-sharing PtPt12 cuboctahedra. All Pt(1)-Pt(1) bond lengths are 2.79 Å.

[CIF] data_Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.788 _cell_length_b 2.788 _cell_length_c 2.788 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt _chemical_formula_sum Pt1 _cell_volume 15.327 _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 Pt Pt0 1 0.000 0.000 0.000 1.0 [/CIF]

La2CdTl

Fm-3m

cubic

La2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded in a body-centered cubic geometry to four equivalent Cd(1) and four equivalent Tl(1) atoms. Cd(1) is bonded in a body-centered cubic geometry to eight equivalent La(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent La(1) atoms.

La2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded in a body-centered cubic geometry to four equivalent Cd(1) and four equivalent Tl(1) atoms. All La(1)-Cd(1) bond lengths are 3.42 Å. All La(1)-Tl(1) bond lengths are 3.42 Å. Cd(1) is bonded in a body-centered cubic geometry to eight equivalent La(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent La(1) atoms.

[CIF] data_La2TlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.593 _cell_length_b 5.593 _cell_length_c 5.593 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TlCd _chemical_formula_sum 'La2 Tl1 Cd1' _cell_volume 123.695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.000 1.0 La La1 1 0.500 0.500 0.500 1.0 Tl Tl2 1 0.750 0.750 0.750 1.0 Cd Cd3 1 0.250 0.250 0.250 1.0 [/CIF]

K3Na(SeO4)2

P-3m1

trigonal

K3Na(SeO4)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 cuboctahedra that share corners with six equivalent Se(1)O4 tetrahedra and faces with two equivalent Na(1)O6 octahedra. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(2) and nine equivalent O(1) atoms. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and faces with two equivalent K(1)O6 cuboctahedra. Se(1) is bonded to one O(2) and three equivalent O(1) atoms to form SeO4 tetrahedra that share corners with three equivalent K(1)O6 cuboctahedra and corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Na(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one K(2) and one Se(1) atom.

K3Na(SeO4)2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 cuboctahedra that share corners with six equivalent Se(1)O4 tetrahedra and faces with two equivalent Na(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.89 Å. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(2) and nine equivalent O(1) atoms. The K(2)-O(2) bond length is 2.54 Å. There are six shorter (2.92 Å) and three longer (3.09 Å) K(2)-O(1) bond lengths. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and faces with two equivalent K(1)O6 cuboctahedra. All Na(1)-O(1) bond lengths are 2.33 Å. Se(1) is bonded to one O(2) and three equivalent O(1) atoms to form SeO4 tetrahedra that share corners with three equivalent K(1)O6 cuboctahedra and corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 18°. The Se(1)-O(2) bond length is 1.64 Å. All Se(1)-O(1) bond lengths are 1.66 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one K(1), three equivalent K(2), one Na(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one K(2) and one Se(1) atom.

[CIF] data_K3Na(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.814 _cell_length_b 5.814 _cell_length_c 7.456 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Na(SeO4)2 _chemical_formula_sum 'K3 Na1 Se2 O8' _cell_volume 218.286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.000 0.000 0.500 1.0 K K1 1 0.667 0.333 0.161 1.0 K K2 1 0.333 0.667 0.839 1.0 Na Na3 1 0.000 0.000 0.000 1.0 Se Se4 1 0.667 0.333 0.721 1.0 Se Se5 1 0.333 0.667 0.279 1.0 O O6 1 0.359 0.180 0.802 1.0 O O7 1 0.820 0.180 0.802 1.0 O O8 1 0.820 0.641 0.802 1.0 O O9 1 0.180 0.820 0.198 1.0 O O10 1 0.641 0.820 0.198 1.0 O O11 1 0.180 0.359 0.198 1.0 O O12 1 0.333 0.667 0.498 1.0 O O13 1 0.667 0.333 0.502 1.0 [/CIF]

K2CrH2OCl5

Pnma

orthorhombic

K2CrH2OCl5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. Cr(1) is bonded in an octahedral geometry to one O(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent H(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(3) is bonded to four equivalent K(1) and one Cr(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4Cr square pyramids. In the second Cl site, Cl(4) is bonded to four equivalent K(1) and one Cr(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4Cr square pyramids. In the third Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Cr(1) atom. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Cr(1) atom.

K2CrH2OCl5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. There is one shorter (3.36 Å) and one longer (3.48 Å) K(1)-Cl(1) bond length. There is one shorter (3.32 Å) and one longer (3.44 Å) K(1)-Cl(2) bond length. There is one shorter (3.29 Å) and one longer (3.31 Å) K(1)-Cl(3) bond length. There is one shorter (3.28 Å) and one longer (3.38 Å) K(1)-Cl(4) bond length. Cr(1) is bonded in an octahedral geometry to one O(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. The Cr(1)-O(1) bond length is 2.06 Å. The Cr(1)-Cl(2) bond length is 2.39 Å. The Cr(1)-Cl(3) bond length is 2.37 Å. The Cr(1)-Cl(4) bond length is 2.41 Å. Both Cr(1)-Cl(1) bond lengths are 2.38 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent H(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(3) is bonded to four equivalent K(1) and one Cr(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4Cr square pyramids. In the second Cl site, Cl(4) is bonded to four equivalent K(1) and one Cr(1) atom to form a mixture of distorted corner, face, and edge-sharing ClK4Cr square pyramids. In the third Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Cr(1) atom. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Cr(1) atom.

[CIF] data_K2CrH2Cl5O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.470 _cell_length_b 9.381 _cell_length_c 13.978 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CrH2Cl5O _chemical_formula_sum 'K8 Cr4 H8 Cl20 O4' _cell_volume 979.496 _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 0.631 0.002 0.349 1.0 K K1 1 0.131 0.998 0.151 1.0 K K2 1 0.369 0.502 0.651 1.0 K K3 1 0.869 0.498 0.849 1.0 K K4 1 0.369 0.998 0.651 1.0 K K5 1 0.869 0.002 0.849 1.0 K K6 1 0.631 0.498 0.349 1.0 K K7 1 0.131 0.502 0.151 1.0 Cr Cr8 1 0.190 0.750 0.394 1.0 Cr Cr9 1 0.690 0.250 0.106 1.0 Cr Cr10 1 0.810 0.250 0.606 1.0 Cr Cr11 1 0.310 0.750 0.894 1.0 H H12 1 0.965 0.835 0.534 1.0 H H13 1 0.465 0.165 0.966 1.0 H H14 1 0.035 0.335 0.466 1.0 H H15 1 0.535 0.665 0.034 1.0 H H16 1 0.035 0.165 0.466 1.0 H H17 1 0.535 0.835 0.034 1.0 H H18 1 0.965 0.665 0.534 1.0 H H19 1 0.465 0.335 0.966 1.0 Cl Cl20 1 0.191 0.004 0.398 1.0 Cl Cl21 1 0.691 0.996 0.102 1.0 Cl Cl22 1 0.809 0.504 0.602 1.0 Cl Cl23 1 0.309 0.496 0.898 1.0 Cl Cl24 1 0.809 0.996 0.602 1.0 Cl Cl25 1 0.309 0.004 0.898 1.0 Cl Cl26 1 0.191 0.496 0.398 1.0 Cl Cl27 1 0.691 0.504 0.102 1.0 Cl Cl28 1 0.927 0.750 0.296 1.0 Cl Cl29 1 0.427 0.250 0.204 1.0 Cl Cl30 1 0.073 0.250 0.704 1.0 Cl Cl31 1 0.573 0.750 0.796 1.0 Cl Cl32 1 0.374 0.750 0.256 1.0 Cl Cl33 1 0.874 0.250 0.244 1.0 Cl Cl34 1 0.626 0.250 0.744 1.0 Cl Cl35 1 0.126 0.750 0.756 1.0 Cl Cl36 1 0.454 0.750 0.493 1.0 Cl Cl37 1 0.954 0.250 0.007 1.0 Cl Cl38 1 0.546 0.250 0.507 1.0 Cl Cl39 1 0.046 0.750 0.993 1.0 O O40 1 0.035 0.750 0.516 1.0 O O41 1 0.535 0.250 0.984 1.0 O O42 1 0.965 0.250 0.484 1.0 O O43 1 0.465 0.750 0.016 1.0 [/CIF]

BaAl4S7

Pmn2_1

orthorhombic

BaAl4S7 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded to two equivalent S(1), two equivalent S(4), four equivalent S(2), and four equivalent S(3) atoms to form distorted BaS12 cuboctahedra that share corners with four equivalent Al(2)S4 tetrahedra, corners with six equivalent Al(1)S4 tetrahedra, edges with two equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Al(1)S4 tetrahedra, edges with four equivalent Al(2)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form AlS4 tetrahedra that share corners with three equivalent Ba(1)S12 cuboctahedra, a cornercorner with one Al(1)S4 tetrahedra, corners with four equivalent Al(2)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. In the second Al site, Al(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Al(2)S4 tetrahedra, corners with four equivalent Al(1)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Al(1), and two equivalent Al(2) atoms.

BaAl4S7 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded to two equivalent S(1), two equivalent S(4), four equivalent S(2), and four equivalent S(3) atoms to form distorted BaS12 cuboctahedra that share corners with four equivalent Al(2)S4 tetrahedra, corners with six equivalent Al(1)S4 tetrahedra, edges with two equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Al(1)S4 tetrahedra, edges with four equivalent Al(2)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. There is one shorter (3.46 Å) and one longer (3.57 Å) Ba(1)-S(1) bond length. Both Ba(1)-S(4) bond lengths are 3.76 Å. There are two shorter (3.41 Å) and two longer (3.80 Å) Ba(1)-S(2) bond lengths. There are two shorter (3.60 Å) and two longer (3.61 Å) Ba(1)-S(3) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form AlS4 tetrahedra that share corners with three equivalent Ba(1)S12 cuboctahedra, a cornercorner with one Al(1)S4 tetrahedra, corners with four equivalent Al(2)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. The Al(1)-S(1) bond length is 2.23 Å. The Al(1)-S(2) bond length is 2.24 Å. The Al(1)-S(3) bond length is 2.23 Å. The Al(1)-S(4) bond length is 2.30 Å. In the second Al site, Al(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Al(2)S4 tetrahedra, corners with four equivalent Al(1)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. The Al(2)-S(2) bond length is 2.21 Å. The Al(2)-S(3) bond length is 2.21 Å. There is one shorter (2.30 Å) and one longer (2.31 Å) Al(2)-S(4) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Al(1), and two equivalent Al(2) atoms.

[CIF] data_BaAl4S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.927 _cell_length_b 6.253 _cell_length_c 14.918 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl4S7 _chemical_formula_sum 'Ba2 Al8 S14' _cell_volume 552.958 _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 0.486 0.343 0.500 1.0 Ba Ba1 1 0.986 0.657 0.000 1.0 Al Al2 1 0.089 0.829 0.380 1.0 Al Al3 1 0.072 0.315 0.748 1.0 Al Al4 1 0.572 0.685 0.752 1.0 Al Al5 1 0.589 0.171 0.120 1.0 Al Al6 1 0.589 0.171 0.880 1.0 Al Al7 1 0.089 0.829 0.620 1.0 Al Al8 1 0.072 0.315 0.252 1.0 Al Al9 1 0.572 0.685 0.248 1.0 S S10 1 0.975 0.646 0.500 1.0 S S11 1 0.475 0.354 0.000 1.0 S S12 1 0.966 0.193 0.120 1.0 S S13 1 0.466 0.807 0.380 1.0 S S14 1 0.466 0.807 0.620 1.0 S S15 1 0.966 0.193 0.880 1.0 S S16 1 0.984 0.172 0.383 1.0 S S17 1 0.484 0.828 0.117 1.0 S S18 1 0.484 0.828 0.883 1.0 S S19 1 0.984 0.172 0.617 1.0 S S20 1 0.961 0.667 0.252 1.0 S S21 1 0.461 0.333 0.248 1.0 S S22 1 0.461 0.333 0.752 1.0 S S23 1 0.961 0.667 0.748 1.0 [/CIF]

MgZr4O9

C2/m

monoclinic

MgZr4O9 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing MgO6 octahedra. In the second Mg site, Mg(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(8), one O(9), two equivalent O(7), and three equivalent O(5) atoms. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(8), and two equivalent O(9) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zr(2), and two equivalent Zr(1) atoms to form distorted OMgZr3 tetrahedra that share a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(2)Mg3Zr tetrahedra, corners with three equivalent O(1)MgZr3 tetrahedra, corners with four equivalent O(3)MgZr3 trigonal pyramids, edges with two equivalent O(2)Mg3Zr tetrahedra, and edges with two equivalent O(6)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(1), and one Zr(1) atom to form OMg3Zr tetrahedra that share a cornercorner with one O(6)Zr4 tetrahedra, corners with two equivalent O(1)MgZr3 tetrahedra, corners with five equivalent O(2)Mg3Zr tetrahedra, a cornercorner with one O(3)MgZr3 trigonal pyramid, an edgeedge with one O(2)Mg3Zr tetrahedra, edges with two equivalent O(1)MgZr3 tetrahedra, and an edgeedge with one O(3)MgZr3 trigonal pyramid. In the third O site, O(3) is bonded to one Mg(2), one Zr(1), and two equivalent Zr(2) atoms to form distorted OMgZr3 trigonal pyramids that share a cornercorner with one O(2)Mg3Zr tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, corners with four equivalent O(1)MgZr3 tetrahedra, corners with three equivalent O(3)MgZr3 trigonal pyramids, an edgeedge with one O(2)Mg3Zr tetrahedra, and an edgeedge with one O(6)Zr4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded to one Zr(4) and three equivalent Zr(3) atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O(6) is bonded to one Zr(1), one Zr(4), and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share a cornercorner with one O(2)Mg3Zr tetrahedra, a cornercorner with one O(5)Zr4 tetrahedra, corners with two equivalent O(6)Zr4 tetrahedra, corners with three equivalent O(3)MgZr3 trigonal pyramids, edges with two equivalent O(1)MgZr3 tetrahedra, edges with two equivalent O(8)Zr4 tetrahedra, and an edgeedge with one O(3)MgZr3 trigonal pyramid. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Zr(4) and two equivalent Zr(3) atoms. In the eighth O site, O(8) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(4) atoms to form distorted OZr4 tetrahedra that share a cornercorner with one O(1)MgZr3 tetrahedra, a cornercorner with one O(5)Zr4 tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with two equivalent O(3)MgZr3 trigonal pyramids, edges with two equivalent O(5)Zr4 tetrahedra, and edges with two equivalent O(6)Zr4 tetrahedra. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Zr(3) and two equivalent Zr(4) atoms.

MgZr4O9 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing MgO6 octahedra. Both Mg(1)-O(1) bond lengths are 2.02 Å. All Mg(1)-O(2) bond lengths are 2.19 Å. In the second Mg site, Mg(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Mg(2)-O(2) bond lengths are 1.90 Å. Both Mg(2)-O(3) bond lengths are 2.15 Å. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Zr(1)-O(2) bond length is 2.05 Å. The Zr(1)-O(3) bond length is 2.36 Å. The Zr(1)-O(6) bond length is 2.26 Å. Both Zr(1)-O(1) bond lengths are 2.29 Å. Both Zr(1)-O(4) bond lengths are 2.11 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms. The Zr(2)-O(1) bond length is 2.11 Å. The Zr(2)-O(4) bond length is 2.17 Å. The Zr(2)-O(8) bond length is 2.14 Å. Both Zr(2)-O(3) bond lengths are 2.18 Å. Both Zr(2)-O(6) bond lengths are 2.29 Å. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(8), one O(9), two equivalent O(7), and three equivalent O(5) atoms. The Zr(3)-O(8) bond length is 2.19 Å. The Zr(3)-O(9) bond length is 2.21 Å. Both Zr(3)-O(7) bond lengths are 2.08 Å. There is one shorter (2.12 Å) and two longer (2.34 Å) Zr(3)-O(5) bond lengths. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(8), and two equivalent O(9) atoms. The Zr(4)-O(5) bond length is 2.20 Å. The Zr(4)-O(6) bond length is 2.12 Å. The Zr(4)-O(7) bond length is 2.22 Å. Both Zr(4)-O(8) bond lengths are 2.34 Å. Both Zr(4)-O(9) bond lengths are 2.08 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zr(2), and two equivalent Zr(1) atoms to form distorted OMgZr3 tetrahedra that share a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(2)Mg3Zr tetrahedra, corners with three equivalent O(1)MgZr3 tetrahedra, corners with four equivalent O(3)MgZr3 trigonal pyramids, edges with two equivalent O(2)Mg3Zr tetrahedra, and edges with two equivalent O(6)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(1), and one Zr(1) atom to form OMg3Zr tetrahedra that share a cornercorner with one O(6)Zr4 tetrahedra, corners with two equivalent O(1)MgZr3 tetrahedra, corners with five equivalent O(2)Mg3Zr tetrahedra, a cornercorner with one O(3)MgZr3 trigonal pyramid, an edgeedge with one O(2)Mg3Zr tetrahedra, edges with two equivalent O(1)MgZr3 tetrahedra, and an edgeedge with one O(3)MgZr3 trigonal pyramid. In the third O site, O(3) is bonded to one Mg(2), one Zr(1), and two equivalent Zr(2) atoms to form distorted OMgZr3 trigonal pyramids that share a cornercorner with one O(2)Mg3Zr tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, corners with four equivalent O(1)MgZr3 tetrahedra, corners with three equivalent O(3)MgZr3 trigonal pyramids, an edgeedge with one O(2)Mg3Zr tetrahedra, and an edgeedge with one O(6)Zr4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded to one Zr(4) and three equivalent Zr(3) atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O(6) is bonded to one Zr(1), one Zr(4), and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share a cornercorner with one O(2)Mg3Zr tetrahedra, a cornercorner with one O(5)Zr4 tetrahedra, corners with two equivalent O(6)Zr4 tetrahedra, corners with three equivalent O(3)MgZr3 trigonal pyramids, edges with two equivalent O(1)MgZr3 tetrahedra, edges with two equivalent O(8)Zr4 tetrahedra, and an edgeedge with one O(3)MgZr3 trigonal pyramid. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Zr(4) and two equivalent Zr(3) atoms. In the eighth O site, O(8) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(4) atoms to form distorted OZr4 tetrahedra that share a cornercorner with one O(1)MgZr3 tetrahedra, a cornercorner with one O(5)Zr4 tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with two equivalent O(3)MgZr3 trigonal pyramids, edges with two equivalent O(5)Zr4 tetrahedra, and edges with two equivalent O(6)Zr4 tetrahedra. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Zr(3) and two equivalent Zr(4) atoms.

[CIF] data_MgZr4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.353 _cell_length_b 16.353 _cell_length_c 6.076 _cell_angle_alpha 88.409 _cell_angle_beta 88.409 _cell_angle_gamma 12.164 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr4O9 _chemical_formula_sum 'Mg2 Zr8 O18' _cell_volume 342.243 _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 0.000 0.500 1.0 Mg Mg1 1 0.500 0.500 0.000 1.0 Zr Zr2 1 0.420 0.420 0.688 1.0 Zr Zr3 1 0.900 0.900 0.188 1.0 Zr Zr4 1 0.580 0.580 0.312 1.0 Zr Zr5 1 0.206 0.206 0.111 1.0 Zr Zr6 1 0.100 0.100 0.812 1.0 Zr Zr7 1 0.794 0.794 0.889 1.0 Zr Zr8 1 0.688 0.688 0.596 1.0 Zr Zr9 1 0.312 0.312 0.404 1.0 O O10 1 0.939 0.939 0.460 1.0 O O11 1 0.517 0.517 0.297 1.0 O O12 1 0.435 0.435 0.067 1.0 O O13 1 0.106 0.106 0.167 1.0 O O14 1 0.565 0.565 0.933 1.0 O O15 1 0.729 0.729 0.879 1.0 O O16 1 0.483 0.483 0.703 1.0 O O17 1 0.623 0.623 0.596 1.0 O O18 1 0.321 0.321 0.764 1.0 O O19 1 0.061 0.061 0.540 1.0 O O20 1 0.166 0.166 0.828 1.0 O O21 1 0.215 0.215 0.470 1.0 O O22 1 0.834 0.834 0.172 1.0 O O23 1 0.785 0.785 0.530 1.0 O O24 1 0.679 0.679 0.236 1.0 O O25 1 0.377 0.377 0.404 1.0 O O26 1 0.271 0.271 0.121 1.0 O O27 1 0.894 0.894 0.833 1.0 [/CIF]

CsMgNiF6

Imma

orthorhombic

CsMgNiF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Mg(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. Mg(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Mg(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-69°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Mg(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mg(1), and one Ni(1) atom.

CsMgNiF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form CsF6 octahedra that share corners with six equivalent Mg(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. The Cs(1)-F(1) bond length is 3.22 Å. The Cs(1)-F(2) bond length is 3.15 Å. All Cs(1)-F(3) bond lengths are 3.20 Å. Mg(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. Both Mg(1)-F(2) bond lengths are 1.96 Å. All Mg(1)-F(3) bond lengths are 2.03 Å. Ni(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Mg(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-69°. Both Ni(1)-F(1) bond lengths are 1.98 Å. All Ni(1)-F(3) bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Mg(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mg(1), and one Ni(1) atom.

[CIF] data_CsMgNiF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.348 _cell_length_b 7.348 _cell_length_c 7.348 _cell_angle_alpha 120.513 _cell_angle_beta 119.552 _cell_angle_gamma 89.946 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMgNiF6 _chemical_formula_sum 'Cs2 Mg2 Ni2 F12' _cell_volume 280.323 _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 Cs Cs0 1 0.372 0.622 0.750 1.0 Cs Cs1 1 0.628 0.378 0.250 1.0 Mg Mg2 1 0.000 0.000 0.500 1.0 Mg Mg3 1 0.000 0.500 0.000 1.0 Ni Ni4 1 0.000 0.000 0.000 1.0 Ni Ni5 1 0.500 0.000 0.500 1.0 F F6 1 0.318 0.068 0.250 1.0 F F7 1 0.931 0.681 0.250 1.0 F F8 1 0.326 0.693 0.262 1.0 F F9 1 0.931 0.064 0.238 1.0 F F10 1 0.326 0.064 0.633 1.0 F F11 1 0.931 0.693 0.867 1.0 F F12 1 0.682 0.932 0.750 1.0 F F13 1 0.069 0.319 0.750 1.0 F F14 1 0.674 0.307 0.738 1.0 F F15 1 0.069 0.936 0.762 1.0 F F16 1 0.674 0.936 0.367 1.0 F F17 1 0.069 0.307 0.133 1.0 [/CIF]

BeF2(NF)2

Pnma

orthorhombic

BeF2(NF)2 is Indium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four beryllium fluoride molecules and eight monofluoroamine molecules.

BeF2(NF)2 is Indium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four beryllium fluoride molecules and eight monofluoroamine molecules.

[CIF] data_Be(NF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.788 _cell_length_b 7.662 _cell_length_c 11.725 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be(NF2)2 _chemical_formula_sum 'Be4 N8 F16' _cell_volume 609.800 _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 Be Be0 1 0.750 0.193 0.098 1.0 Be Be1 1 0.750 0.693 0.402 1.0 Be Be2 1 0.250 0.807 0.902 1.0 Be Be3 1 0.250 0.307 0.598 1.0 N N4 1 0.750 0.774 0.128 1.0 N N5 1 0.750 0.274 0.372 1.0 N N6 1 0.250 0.226 0.872 1.0 N N7 1 0.250 0.726 0.628 1.0 N N8 1 0.750 0.480 0.859 1.0 N N9 1 0.750 0.980 0.641 1.0 N N10 1 0.250 0.520 0.141 1.0 N N11 1 0.250 0.020 0.359 1.0 F F12 1 0.750 0.599 0.124 1.0 F F13 1 0.750 0.099 0.376 1.0 F F14 1 0.250 0.401 0.876 1.0 F F15 1 0.250 0.901 0.624 1.0 F F16 1 0.750 0.315 0.902 1.0 F F17 1 0.750 0.815 0.598 1.0 F F18 1 0.250 0.685 0.098 1.0 F F19 1 0.250 0.185 0.402 1.0 F F20 1 0.954 0.191 0.107 1.0 F F21 1 0.546 0.691 0.393 1.0 F F22 1 0.454 0.809 0.893 1.0 F F23 1 0.046 0.309 0.607 1.0 F F24 1 0.046 0.809 0.893 1.0 F F25 1 0.454 0.309 0.607 1.0 F F26 1 0.546 0.191 0.107 1.0 F F27 1 0.954 0.691 0.393 1.0 [/CIF]

BaEuV4O12

P4/mmm

tetragonal

BaEuV4O12 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Eu(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. Eu(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with four equivalent Eu(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Eu(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Eu(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent V(1) atoms.

BaEuV4O12 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Eu(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. All Ba(1)-O(3) bond lengths are 2.68 Å. All Ba(1)-O(1) bond lengths are 2.75 Å. Eu(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with four equivalent Eu(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. All Eu(1)-O(2) bond lengths are 2.68 Å. All Eu(1)-O(1) bond lengths are 2.61 Å. V(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. The V(1)-O(2) bond length is 1.89 Å. The V(1)-O(3) bond length is 1.90 Å. All V(1)-O(1) bond lengths are 1.90 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Eu(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Eu(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent V(1) atoms.

[CIF] data_BaEuV4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.357 _cell_length_b 5.357 _cell_length_c 7.581 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaEuV4O12 _chemical_formula_sum 'Ba1 Eu1 V4 O12' _cell_volume 217.531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.000 1.0 Eu Eu1 1 0.000 0.000 0.500 1.0 V V2 1 0.000 0.500 0.750 1.0 V V3 1 0.000 0.500 0.250 1.0 V V4 1 0.500 0.000 0.750 1.0 V V5 1 0.500 0.000 0.250 1.0 O O6 1 0.244 0.244 0.257 1.0 O O7 1 0.244 0.244 0.743 1.0 O O8 1 0.756 0.756 0.743 1.0 O O9 1 0.756 0.756 0.257 1.0 O O10 1 0.756 0.244 0.743 1.0 O O11 1 0.756 0.244 0.257 1.0 O O12 1 0.244 0.756 0.743 1.0 O O13 1 0.244 0.756 0.257 1.0 O O14 1 0.000 0.500 0.500 1.0 O O15 1 0.000 0.500 0.000 1.0 O O16 1 0.500 0.000 0.500 1.0 O O17 1 0.500 0.000 0.000 1.0 [/CIF]

Cd(AuF4)2

P4/mcc

tetragonal

Cd(AuF4)2 crystallizes in the tetragonal P4/mcc space group. Au(1) is bonded in a square co-planar geometry to four equivalent F(1) atoms. Cd(1) is bonded in a 8-coordinate geometry to eight equivalent F(1) atoms. F(1) is bonded in a bent 120 degrees geometry to one Au(1) and one Cd(1) atom.

Cd(AuF4)2 crystallizes in the tetragonal P4/mcc space group. Au(1) is bonded in a square co-planar geometry to four equivalent F(1) atoms. All Au(1)-F(1) bond lengths are 1.94 Å. Cd(1) is bonded in a 8-coordinate geometry to eight equivalent F(1) atoms. All Cd(1)-F(1) bond lengths are 2.32 Å. F(1) is bonded in a bent 120 degrees geometry to one Au(1) and one Cd(1) atom.

[CIF] data_Cd(AuF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.727 _cell_length_b 5.727 _cell_length_c 10.321 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd(AuF4)2 _chemical_formula_sum 'Cd2 Au4 F16' _cell_volume 338.539 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.000 0.000 0.250 1.0 Cd Cd1 1 0.000 0.000 0.750 1.0 Au Au2 1 0.500 0.000 0.000 1.0 Au Au3 1 0.000 0.500 0.000 1.0 Au Au4 1 0.000 0.500 0.500 1.0 Au Au5 1 0.500 0.000 0.500 1.0 F F6 1 0.692 0.848 0.630 1.0 F F7 1 0.308 0.152 0.630 1.0 F F8 1 0.848 0.692 0.870 1.0 F F9 1 0.848 0.308 0.630 1.0 F F10 1 0.152 0.692 0.630 1.0 F F11 1 0.308 0.848 0.870 1.0 F F12 1 0.848 0.692 0.130 1.0 F F13 1 0.308 0.848 0.130 1.0 F F14 1 0.692 0.152 0.130 1.0 F F15 1 0.848 0.308 0.370 1.0 F F16 1 0.152 0.692 0.370 1.0 F F17 1 0.152 0.308 0.130 1.0 F F18 1 0.692 0.848 0.370 1.0 F F19 1 0.308 0.152 0.370 1.0 F F20 1 0.152 0.308 0.870 1.0 F F21 1 0.692 0.152 0.870 1.0 [/CIF]

Na2BiO3

C2/c

monoclinic

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with five equivalent Na(2)O6 octahedra, and edges with five equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with five equivalent Na(1)O6 octahedra, and edges with five equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with five equivalent Na(1)O6 octahedra, and edges with five equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°.

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with five equivalent Na(2)O6 octahedra, and edges with five equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Both Na(1)-O(2) bond lengths are 2.35 Å. There are two shorter (2.33 Å) and two longer (2.59 Å) Na(1)-O(1) bond lengths. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with five equivalent Na(1)O6 octahedra, and edges with five equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Both Na(2)-O(2) bond lengths are 2.42 Å. There are two shorter (2.42 Å) and two longer (2.49 Å) Na(2)-O(1) bond lengths. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with five equivalent Na(1)O6 octahedra, and edges with five equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Both Bi(1)-O(2) bond lengths are 2.28 Å. There are two shorter (2.22 Å) and two longer (2.26 Å) Bi(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°.

[CIF] data_Na2BiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.778 _cell_length_b 5.778 _cell_length_c 5.790 _cell_angle_alpha 79.378 _cell_angle_beta 100.622 _cell_angle_gamma 61.804 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2BiO3 _chemical_formula_sum 'Na4 Bi2 O6' _cell_volume 159.018 _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 0.573 0.591 0.491 1.0 Na Na1 1 0.248 0.265 0.491 1.0 Na Na2 1 0.735 0.752 0.991 1.0 Na Na3 1 0.409 0.427 0.991 1.0 Bi Bi4 1 0.900 0.917 0.491 1.0 Bi Bi5 1 0.083 0.100 0.991 1.0 O O6 1 0.276 0.862 0.741 1.0 O O7 1 0.138 0.724 0.241 1.0 O O8 1 0.992 0.508 0.742 1.0 O O9 1 0.707 0.155 0.742 1.0 O O10 1 0.492 0.008 0.242 1.0 O O11 1 0.845 0.293 0.242 1.0 [/CIF]

AgCrTiS4

Pmn2_1

orthorhombic

AgCrTiS4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Ti site, Ti(2) is bonded to one S(5), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form TiS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Cr site, Cr(2) is bonded to one S(6), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Ag site, Ag(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(6), and two equivalent S(8) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), two equivalent Cr(2), and one Ag(1) atom to form distorted STiCr2Ag trigonal pyramids that share corners with two equivalent S(6)Ti2CrAg2 trigonal bipyramids and corners with two equivalent S(1)TiCr2Ag trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ti(2), one Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Cr(1), and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Cr(1), and two equivalent Ag(2) atoms. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Cr(2), and two equivalent Ag(1) atoms. In the sixth S site, S(6) is bonded to two equivalent Ti(2), one Cr(2), and two equivalent Ag(2) atoms to form distorted STi2CrAg2 trigonal bipyramids that share corners with two equivalent S(1)TiCr2Ag trigonal pyramids and edges with two equivalent S(6)Ti2CrAg2 trigonal bipyramids. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Ag(1) atoms. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), and two equivalent Ag(2) atoms.

AgCrTiS4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Ti(1)-S(1) bond length is 2.44 Å. The Ti(1)-S(4) bond length is 2.45 Å. Both Ti(1)-S(3) bond lengths are 2.45 Å. Both Ti(1)-S(8) bond lengths are 2.45 Å. In the second Ti site, Ti(2) is bonded to one S(5), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form TiS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Ti(2)-S(5) bond length is 2.35 Å. The Ti(2)-S(8) bond length is 2.68 Å. Both Ti(2)-S(2) bond lengths are 2.41 Å. Both Ti(2)-S(6) bond lengths are 2.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Cr(1)-S(2) bond length is 2.49 Å. The Cr(1)-S(3) bond length is 2.36 Å. Both Cr(1)-S(4) bond lengths are 2.42 Å. Both Cr(1)-S(7) bond lengths are 2.42 Å. In the second Cr site, Cr(2) is bonded to one S(6), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Cr(2)-S(6) bond length is 2.42 Å. The Cr(2)-S(7) bond length is 2.51 Å. Both Cr(2)-S(1) bond lengths are 2.39 Å. Both Cr(2)-S(5) bond lengths are 2.40 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. The Ag(1)-S(1) bond length is 2.73 Å. Both Ag(1)-S(3) bond lengths are 2.90 Å. Both Ag(1)-S(5) bond lengths are 3.01 Å. Both Ag(1)-S(7) bond lengths are 2.75 Å. In the second Ag site, Ag(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(6), and two equivalent S(8) atoms. The Ag(2)-S(2) bond length is 2.75 Å. Both Ag(2)-S(4) bond lengths are 2.92 Å. Both Ag(2)-S(6) bond lengths are 2.93 Å. Both Ag(2)-S(8) bond lengths are 2.88 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), two equivalent Cr(2), and one Ag(1) atom to form distorted STiCr2Ag trigonal pyramids that share corners with two equivalent S(6)Ti2CrAg2 trigonal bipyramids and corners with two equivalent S(1)TiCr2Ag trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ti(2), one Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Cr(1), and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Cr(1), and two equivalent Ag(2) atoms. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Cr(2), and two equivalent Ag(1) atoms. In the sixth S site, S(6) is bonded to two equivalent Ti(2), one Cr(2), and two equivalent Ag(2) atoms to form distorted STi2CrAg2 trigonal bipyramids that share corners with two equivalent S(1)TiCr2Ag trigonal pyramids and edges with two equivalent S(6)Ti2CrAg2 trigonal bipyramids. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), and two equivalent Ag(1) atoms. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), and two equivalent Ag(2) atoms.

[CIF] data_TiCrAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.475 _cell_length_b 11.266 _cell_length_c 12.875 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrAgS4 _chemical_formula_sum 'Ti4 Cr4 Ag4 S16' _cell_volume 504.028 _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 Ti Ti0 1 0.000 0.800 0.117 1.0 Ti Ti1 1 0.500 0.200 0.617 1.0 Ti Ti2 1 0.000 0.822 0.588 1.0 Ti Ti3 1 0.500 0.178 0.088 1.0 Cr Cr4 1 0.500 0.691 0.888 1.0 Cr Cr5 1 0.000 0.309 0.388 1.0 Cr Cr6 1 0.500 0.663 0.409 1.0 Cr Cr7 1 0.000 0.337 0.909 1.0 Ag Ag8 1 0.500 0.496 0.688 1.0 Ag Ag9 1 0.000 0.001 0.319 1.0 Ag Ag10 1 0.000 0.504 0.188 1.0 Ag Ag11 1 0.500 0.999 0.819 1.0 S S12 1 0.000 0.715 0.291 1.0 S S13 1 0.500 0.786 0.714 1.0 S S14 1 0.500 0.285 0.791 1.0 S S15 1 0.000 0.214 0.214 1.0 S S16 1 0.500 0.658 0.069 1.0 S S17 1 0.000 0.833 0.929 1.0 S S18 1 0.000 0.342 0.569 1.0 S S19 1 0.500 0.167 0.429 1.0 S S20 1 0.000 0.623 0.533 1.0 S S21 1 0.500 0.869 0.462 1.0 S S22 1 0.500 0.377 0.033 1.0 S S23 1 0.000 0.131 0.962 1.0 S S24 1 0.000 0.548 0.848 1.0 S S25 1 0.500 0.950 0.146 1.0 S S26 1 0.500 0.452 0.348 1.0 S S27 1 0.000 0.050 0.646 1.0 [/CIF]

ErOCl

P4/nmm

tetragonal

ErOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Er(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. O(1) is bonded to four equivalent Er(1) atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. Cl(1) is bonded in a 5-coordinate geometry to five equivalent Er(1) atoms.

ErOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Er(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. All Er(1)-O(1) bond lengths are 2.23 Å. There are four shorter (3.07 Å) and one longer (3.08 Å) Er(1)-Cl(1) bond length. O(1) is bonded to four equivalent Er(1) atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. Cl(1) is bonded in a 5-coordinate geometry to five equivalent Er(1) atoms.

[CIF] data_ErClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.884 _cell_length_b 3.884 _cell_length_c 6.667 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErClO _chemical_formula_sum 'Er2 Cl2 O2' _cell_volume 100.597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.000 0.500 0.166 1.0 Er Er1 1 0.500 0.000 0.834 1.0 Cl Cl2 1 0.000 0.500 0.627 1.0 Cl Cl3 1 0.500 0.000 0.373 1.0 O O4 1 0.000 0.000 0.000 1.0 O O5 1 0.500 0.500 0.000 1.0 [/CIF]

KBa2I5

P2_1/c

monoclinic

KBa2I5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), two equivalent I(4), and two equivalent I(5) atoms. In the second Ba site, Ba(2) is bonded to one I(2), one I(3), one I(4), two equivalent I(1), and two equivalent I(5) atoms to form distorted edge-sharing BaI7 pentagonal bipyramids. There are five inequivalent I sites. In the first I site, I(1) is bonded to two equivalent K(1) and two equivalent Ba(2) atoms to form distorted IK2Ba2 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, corners with four equivalent I(5)Ba4 trigonal pyramids, an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and an edgeedge with one I(1)K2Ba2 trigonal pyramid. In the second I site, I(2) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form distorted IK2Ba3 trigonal bipyramids that share a cornercorner with one I(3)K2Ba3 square pyramid, corners with five equivalent I(4)K2Ba3 square pyramids, corners with four equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, edges with two equivalent I(4)K2Ba3 square pyramids, edges with four equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, and edges with two equivalent I(1)K2Ba2 trigonal pyramids. In the third I site, I(3) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, a cornercorner with one I(2)K2Ba3 trigonal bipyramid, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, an edgeedge with one I(4)K2Ba3 square pyramid, edges with four equivalent I(2)K2Ba3 trigonal bipyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, edges with two equivalent I(1)K2Ba2 trigonal pyramids, and a faceface with one I(4)K2Ba3 square pyramid. In the fourth I site, I(4) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with five equivalent I(2)K2Ba3 trigonal bipyramids, corners with four equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids, an edgeedge with one I(3)K2Ba3 square pyramid, edges with two equivalent I(4)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, an edgeedge with one I(5)Ba4 trigonal pyramid, an edgeedge with one I(1)K2Ba2 trigonal pyramid, and a faceface with one I(3)K2Ba3 square pyramid. In the fifth I site, I(5) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted IBa4 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids, an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and an edgeedge with one I(5)Ba4 trigonal pyramid.

KBa2I5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. There is one shorter (3.56 Å) and one longer (3.62 Å) K(1)-I(1) bond length. There is one shorter (3.98 Å) and one longer (4.03 Å) K(1)-I(2) bond length. There is one shorter (3.74 Å) and one longer (3.82 Å) K(1)-I(3) bond length. There is one shorter (3.86 Å) and one longer (3.87 Å) K(1)-I(4) bond length. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), two equivalent I(4), and two equivalent I(5) atoms. There is one shorter (3.61 Å) and one longer (3.68 Å) Ba(1)-I(2) bond length. There is one shorter (3.58 Å) and one longer (3.63 Å) Ba(1)-I(3) bond length. There is one shorter (3.60 Å) and one longer (3.62 Å) Ba(1)-I(4) bond length. There is one shorter (3.61 Å) and one longer (3.62 Å) Ba(1)-I(5) bond length. In the second Ba site, Ba(2) is bonded to one I(2), one I(3), one I(4), two equivalent I(1), and two equivalent I(5) atoms to form distorted edge-sharing BaI7 pentagonal bipyramids. The Ba(2)-I(2) bond length is 3.52 Å. The Ba(2)-I(3) bond length is 3.56 Å. The Ba(2)-I(4) bond length is 3.59 Å. There is one shorter (3.40 Å) and one longer (3.50 Å) Ba(2)-I(1) bond length. There is one shorter (3.46 Å) and one longer (3.52 Å) Ba(2)-I(5) bond length. There are five inequivalent I sites. In the first I site, I(1) is bonded to two equivalent K(1) and two equivalent Ba(2) atoms to form distorted IK2Ba2 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, corners with four equivalent I(5)Ba4 trigonal pyramids, an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and an edgeedge with one I(1)K2Ba2 trigonal pyramid. In the second I site, I(2) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form distorted IK2Ba3 trigonal bipyramids that share a cornercorner with one I(3)K2Ba3 square pyramid, corners with five equivalent I(4)K2Ba3 square pyramids, corners with four equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, edges with two equivalent I(4)K2Ba3 square pyramids, edges with four equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, and edges with two equivalent I(1)K2Ba2 trigonal pyramids. In the third I site, I(3) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, a cornercorner with one I(2)K2Ba3 trigonal bipyramid, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, an edgeedge with one I(4)K2Ba3 square pyramid, edges with four equivalent I(2)K2Ba3 trigonal bipyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, edges with two equivalent I(1)K2Ba2 trigonal pyramids, and a faceface with one I(4)K2Ba3 square pyramid. In the fourth I site, I(4) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with five equivalent I(2)K2Ba3 trigonal bipyramids, corners with four equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids, an edgeedge with one I(3)K2Ba3 square pyramid, edges with two equivalent I(4)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, an edgeedge with one I(5)Ba4 trigonal pyramid, an edgeedge with one I(1)K2Ba2 trigonal pyramid, and a faceface with one I(3)K2Ba3 square pyramid. In the fifth I site, I(5) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted IBa4 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids, an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and an edgeedge with one I(5)Ba4 trigonal pyramid.

[CIF] data_KBa2I5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.324 _cell_length_b 10.383 _cell_length_c 14.951 _cell_angle_alpha 89.714 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa2I5 _chemical_formula_sum 'K4 Ba8 I20' _cell_volume 1447.374 _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 0.025 0.500 0.323 1.0 K K1 1 0.975 0.500 0.677 1.0 K K2 1 0.525 0.500 0.177 1.0 K K3 1 0.475 0.500 0.823 1.0 Ba Ba4 1 0.027 0.000 0.322 1.0 Ba Ba5 1 0.973 1.000 0.678 1.0 Ba Ba6 1 0.527 1.000 0.178 1.0 Ba Ba7 1 0.473 0.000 0.822 1.0 Ba Ba8 1 0.078 0.254 0.007 1.0 Ba Ba9 1 0.922 0.746 0.993 1.0 Ba Ba10 1 0.578 0.746 0.493 1.0 Ba Ba11 1 0.422 0.254 0.507 1.0 I I12 1 0.167 0.542 0.100 1.0 I I13 1 0.833 0.458 0.900 1.0 I I14 1 0.667 0.458 0.400 1.0 I I15 1 0.333 0.542 0.600 1.0 I I16 1 0.830 0.225 0.184 1.0 I I17 1 0.170 0.775 0.816 1.0 I I18 1 0.330 0.775 0.316 1.0 I I19 1 0.670 0.225 0.684 1.0 I I20 1 0.304 0.238 0.280 1.0 I I21 1 0.696 0.762 0.720 1.0 I I22 1 0.804 0.762 0.220 1.0 I I23 1 0.196 0.238 0.780 1.0 I I24 1 0.462 0.231 0.002 1.0 I I25 1 0.538 0.769 0.998 1.0 I I26 1 0.962 0.769 0.498 1.0 I I27 1 0.038 0.231 0.502 1.0 I I28 1 0.665 0.043 0.402 1.0 I I29 1 0.335 0.957 0.598 1.0 I I30 1 0.165 0.957 0.098 1.0 I I31 1 0.835 0.043 0.902 1.0 [/CIF]

Nd(CuGa)2

I4/mmm

tetragonal

Nd(CuGa)2 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent Ga(1) atoms. Cu(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Cu(1), and four equivalent Ga(1) atoms. Ga(1) is bonded to four equivalent Nd(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing GaNd4Cu4 tetrahedra.

Nd(CuGa)2 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent Ga(1) atoms. All Nd(1)-Cu(1) bond lengths are 3.16 Å. All Nd(1)-Ga(1) bond lengths are 3.31 Å. Cu(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Cu(1), and four equivalent Ga(1) atoms. The Cu(1)-Cu(1) bond length is 2.43 Å. All Cu(1)-Ga(1) bond lengths are 2.48 Å. Ga(1) is bonded to four equivalent Nd(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing GaNd4Cu4 tetrahedra.

[CIF] data_Nd(GaCu)2 _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 139.243 _cell_angle_beta 139.243 _cell_angle_gamma 59.004 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(GaCu)2 _chemical_formula_sum 'Nd1 Ga2 Cu2' _cell_volume 88.144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.000 0.000 0.000 1.0 Ga Ga1 1 0.750 0.250 0.500 1.0 Ga Ga2 1 0.250 0.750 0.500 1.0 Cu Cu3 1 0.382 0.382 0.000 1.0 Cu Cu4 1 0.618 0.618 0.000 1.0 [/CIF]

K2Si2O5

Cc

monoclinic

K2Si2O5 crystallizes in the monoclinic Cc space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(10), one O(15), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(15), one O(2), one O(8), and one O(9) atom. In the third K site, K(3) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(2), one O(5), one O(6), and two equivalent O(3) atoms. In the fourth K site, K(4) is bonded to one O(12), one O(13), one O(2), one O(5), one O(6), and one O(7) atom to form KO6 octahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, a cornercorner with one Si(5)O4 tetrahedra, and a cornercorner with one Si(6)O4 tetrahedra. In the fifth K site, K(5) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(6), and one O(7) atom. In the sixth K site, K(6) is bonded in a 7-coordinate geometry to one O(10), one O(13), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(11), one O(13), and one O(14) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. In the second Si site, Si(2) is bonded to one O(1), one O(14), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. In the third Si site, Si(3) is bonded to one O(12), one O(4), one O(8), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the fourth Si site, Si(4) is bonded to one O(15), one O(4), one O(7), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(5)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth Si site, Si(5) is bonded to one O(1), one O(15), one O(2), and one O(3) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. In the sixth Si site, Si(6) is bonded to one O(10), one O(11), one O(3), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(5)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(2), one K(5), one Si(2), and one Si(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(2), one K(3), one K(4), one K(6), and one Si(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1), two equivalent K(3), one Si(5), and one Si(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one K(1), one K(6), one Si(3), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(1), one K(3), one K(4), one K(6), and one Si(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), one K(3), one K(4), one K(5), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(1), one K(4), one K(5), one K(6), and one Si(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one K(1), one K(2), one Si(2), and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one K(2), one K(6), one Si(3), and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one K(1), one K(3), one K(6), one Si(1), and one Si(6) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one K(2), one K(5), one Si(1), and one Si(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one K(2), one K(3), one K(4), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one K(2), one K(4), one K(5), one K(6), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one K(5), one Si(1), and one Si(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one K(1), one K(2), one Si(4), and one Si(5) atom.

K2Si2O5 crystallizes in the monoclinic Cc space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(10), one O(15), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The K(1)-O(10) bond length is 2.96 Å. The K(1)-O(15) bond length is 3.14 Å. The K(1)-O(3) bond length is 2.98 Å. The K(1)-O(4) bond length is 3.00 Å. The K(1)-O(5) bond length is 2.67 Å. The K(1)-O(6) bond length is 2.72 Å. The K(1)-O(7) bond length is 2.81 Å. The K(1)-O(8) bond length is 2.85 Å. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(15), one O(2), one O(8), and one O(9) atom. The K(2)-O(1) bond length is 2.86 Å. The K(2)-O(11) bond length is 2.83 Å. The K(2)-O(12) bond length is 2.71 Å. The K(2)-O(13) bond length is 2.79 Å. The K(2)-O(15) bond length is 3.18 Å. The K(2)-O(2) bond length is 2.88 Å. The K(2)-O(8) bond length is 3.04 Å. The K(2)-O(9) bond length is 2.89 Å. In the third K site, K(3) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(2), one O(5), one O(6), and two equivalent O(3) atoms. The K(3)-O(10) bond length is 3.00 Å. The K(3)-O(12) bond length is 2.62 Å. The K(3)-O(2) bond length is 2.75 Å. The K(3)-O(5) bond length is 2.78 Å. The K(3)-O(6) bond length is 2.67 Å. There is one shorter (3.12 Å) and one longer (3.16 Å) K(3)-O(3) bond length. In the fourth K site, K(4) is bonded to one O(12), one O(13), one O(2), one O(5), one O(6), and one O(7) atom to form KO6 octahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, a cornercorner with one Si(5)O4 tetrahedra, and a cornercorner with one Si(6)O4 tetrahedra. The K(4)-O(12) bond length is 2.57 Å. The K(4)-O(13) bond length is 2.65 Å. The K(4)-O(2) bond length is 2.65 Å. The K(4)-O(5) bond length is 2.62 Å. The K(4)-O(6) bond length is 2.66 Å. The K(4)-O(7) bond length is 2.75 Å. In the fifth K site, K(5) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(6), and one O(7) atom. The K(5)-O(1) bond length is 2.86 Å. The K(5)-O(11) bond length is 3.16 Å. The K(5)-O(13) bond length is 2.70 Å. The K(5)-O(14) bond length is 2.85 Å. The K(5)-O(6) bond length is 2.86 Å. The K(5)-O(7) bond length is 2.67 Å. In the sixth K site, K(6) is bonded in a 7-coordinate geometry to one O(10), one O(13), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. The K(6)-O(10) bond length is 3.23 Å. The K(6)-O(13) bond length is 2.85 Å. The K(6)-O(2) bond length is 2.70 Å. The K(6)-O(4) bond length is 2.99 Å. The K(6)-O(5) bond length is 2.73 Å. The K(6)-O(7) bond length is 2.68 Å. The K(6)-O(9) bond length is 3.13 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(11), one O(13), and one O(14) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. The Si(1)-O(10) bond length is 1.65 Å. The Si(1)-O(11) bond length is 1.66 Å. The Si(1)-O(13) bond length is 1.57 Å. The Si(1)-O(14) bond length is 1.63 Å. In the second Si site, Si(2) is bonded to one O(1), one O(14), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. The Si(2)-O(1) bond length is 1.66 Å. The Si(2)-O(14) bond length is 1.64 Å. The Si(2)-O(6) bond length is 1.57 Å. The Si(2)-O(8) bond length is 1.66 Å. In the third Si site, Si(3) is bonded to one O(12), one O(4), one O(8), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. The Si(3)-O(12) bond length is 1.56 Å. The Si(3)-O(4) bond length is 1.65 Å. The Si(3)-O(8) bond length is 1.66 Å. The Si(3)-O(9) bond length is 1.65 Å. In the fourth Si site, Si(4) is bonded to one O(15), one O(4), one O(7), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(5)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. The Si(4)-O(15) bond length is 1.65 Å. The Si(4)-O(4) bond length is 1.65 Å. The Si(4)-O(7) bond length is 1.57 Å. The Si(4)-O(9) bond length is 1.65 Å. In the fifth Si site, Si(5) is bonded to one O(1), one O(15), one O(2), and one O(3) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. The Si(5)-O(1) bond length is 1.66 Å. The Si(5)-O(15) bond length is 1.65 Å. The Si(5)-O(2) bond length is 1.57 Å. The Si(5)-O(3) bond length is 1.65 Å. In the sixth Si site, Si(6) is bonded to one O(10), one O(11), one O(3), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one K(4)O6 octahedra, a cornercorner with one Si(5)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The Si(6)-O(10) bond length is 1.65 Å. The Si(6)-O(11) bond length is 1.66 Å. The Si(6)-O(3) bond length is 1.65 Å. The Si(6)-O(5) bond length is 1.57 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(2), one K(5), one Si(2), and one Si(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(2), one K(3), one K(4), one K(6), and one Si(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1), two equivalent K(3), one Si(5), and one Si(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one K(1), one K(6), one Si(3), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(1), one K(3), one K(4), one K(6), and one Si(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), one K(3), one K(4), one K(5), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(1), one K(4), one K(5), one K(6), and one Si(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one K(1), one K(2), one Si(2), and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one K(2), one K(6), one Si(3), and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one K(1), one K(3), one K(6), one Si(1), and one Si(6) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one K(2), one K(5), one Si(1), and one Si(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one K(2), one K(3), one K(4), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one K(2), one K(4), one K(5), one K(6), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one K(5), one Si(1), and one Si(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one K(1), one K(2), one Si(4), and one Si(5) atom.

[CIF] data_K2Si2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.959 _cell_length_b 9.959 _cell_length_c 9.953 _cell_angle_alpha 68.694 _cell_angle_beta 68.694 _cell_angle_gamma 68.849 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Si2O5 _chemical_formula_sum 'K12 Si12 O30' _cell_volume 826.607 _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 K K0 1 0.616 0.099 0.930 1.0 K K1 1 0.099 0.616 0.430 1.0 K K2 1 0.285 0.838 0.623 1.0 K K3 1 0.838 0.285 0.123 1.0 K K4 1 0.235 0.206 0.022 1.0 K K5 1 0.206 0.235 0.522 1.0 K K6 1 0.436 0.961 0.784 1.0 K K7 1 0.961 0.436 0.284 1.0 K K8 1 0.637 0.683 0.967 1.0 K K9 1 0.683 0.637 0.467 1.0 K K10 1 0.678 0.143 0.519 1.0 K K11 1 0.143 0.678 0.019 1.0 Si Si12 1 0.515 0.484 0.325 1.0 Si Si13 1 0.844 0.386 0.737 1.0 Si Si14 1 0.386 0.844 0.237 1.0 Si Si15 1 0.994 0.045 0.876 1.0 Si Si16 1 0.045 0.994 0.376 1.0 Si Si17 1 0.874 0.909 0.222 1.0 Si Si18 1 0.909 0.874 0.722 1.0 Si Si19 1 0.026 0.522 0.825 1.0 Si Si20 1 0.522 0.026 0.325 1.0 Si Si21 1 0.396 0.361 0.166 1.0 Si Si22 1 0.361 0.396 0.666 1.0 Si Si23 1 0.484 0.515 0.825 1.0 O O24 1 0.881 0.476 0.825 1.0 O O25 1 0.032 0.482 0.991 1.0 O O26 1 0.482 0.032 0.491 1.0 O O27 1 0.433 0.176 0.218 1.0 O O28 1 0.176 0.433 0.718 1.0 O O29 1 0.936 0.923 0.850 1.0 O O30 1 0.923 0.936 0.350 1.0 O O31 1 0.234 0.442 0.243 1.0 O O32 1 0.442 0.234 0.743 1.0 O O33 1 0.930 0.417 0.567 1.0 O O34 1 0.417 0.930 0.067 1.0 O O35 1 0.904 0.737 0.246 1.0 O O36 1 0.210 0.871 0.341 1.0 O O37 1 0.871 0.210 0.841 1.0 O O38 1 0.998 0.968 0.559 1.0 O O39 1 0.968 0.998 0.059 1.0 O O40 1 0.393 0.430 0.483 1.0 O O41 1 0.430 0.393 0.983 1.0 O O42 1 0.405 0.524 0.700 1.0 O O43 1 0.524 0.405 0.200 1.0 O O44 1 0.042 0.160 0.285 1.0 O O45 1 0.160 0.042 0.785 1.0 O O46 1 0.678 0.442 0.341 1.0 O O47 1 0.442 0.678 0.841 1.0 O O48 1 0.444 0.663 0.262 1.0 O O49 1 0.663 0.444 0.762 1.0 O O50 1 0.476 0.881 0.325 1.0 O O51 1 0.699 0.009 0.233 1.0 O O52 1 0.009 0.699 0.733 1.0 O O53 1 0.737 0.904 0.746 1.0 [/CIF]

Li7Mn4CoO12

P1

triclinic

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), two equivalent O(1), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Li site, Li(2) is bonded to one O(4), one O(9), two equivalent O(2), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the third Li site, Li(3) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fourth Li site, Li(4) is bonded to one O(5), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the fifth Li site, Li(5) is bonded to one O(10), one O(6), two equivalent O(11), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)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 Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the sixth Li site, Li(6) is bonded to one O(1), one O(11), two equivalent O(12), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(4)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the seventh Li site, Li(7) is bonded to one O(3), one O(7), two equivalent O(12), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)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 8-11°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(6), two equivalent O(1), and two equivalent O(10) atoms to form MnO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)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(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Mn site, Mn(2) is bonded to one O(2), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third Mn site, Mn(3) is bonded to one O(4), one O(8), two equivalent O(5), and two equivalent O(9) 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(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(5), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)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(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Co(1) is bonded to one O(1), one O(12), two equivalent O(11), and two equivalent O(3) atoms to form distorted 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(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(6), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(11)Li3MnCo2 octahedra, a cornercorner with one O(12)Li5Co octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with two equivalent O(12)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(7), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(9)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, corners with two equivalent O(12)Li5Co octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, an edgeedge with one O(12)Li5Co octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third O site, O(3) is bonded to one Li(1), one Li(7), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(12)Li5Co octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Mn3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, edges with two equivalent O(12)Li5Co octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), one Mn(3), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(8)Li3Mn3 octahedra, a cornercorner with one O(9)Li3Mn3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(5), one Mn(4), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(10)Li3Mn3 octahedra, a cornercorner with one O(8)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Mn3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(8)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(6), one Mn(1), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(10)Li3Mn3 octahedra, a cornercorner with one O(11)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, corners with two equivalent O(12)Li5Co octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, an edgeedge with one O(12)Li5Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the seventh O site, O(7) is bonded to one Li(3), one Li(7), two equivalent Li(1), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li4Co2 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, edges with two equivalent O(12)Li5Co octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(2), one Mn(3), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(5)Li3Mn3 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li5Mn octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, an edgeedge with one O(2)Li5Mn octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(9)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the tenth O site, O(10) is bonded to one Li(5), two equivalent Li(4), one Mn(4), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the eleventh O site, O(11) is bonded to one Li(6), two equivalent Li(5), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with two equivalent O(12)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Li(6), two equivalent Li(7), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li5Mn octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, an edgeedge with one O(2)Li5Mn octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with two equivalent O(12)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-7°.

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), two equivalent O(1), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. The Li(1)-O(12) bond length is 2.24 Å. The Li(1)-O(3) bond length is 2.03 Å. Both Li(1)-O(1) bond lengths are 2.14 Å. There is one shorter (2.13 Å) and one longer (2.45 Å) Li(1)-O(7) bond length. In the second Li site, Li(2) is bonded to one O(4), one O(9), two equivalent O(2), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Li(2)-O(4) bond length is 2.11 Å. The Li(2)-O(9) bond length is 2.12 Å. There is one shorter (2.01 Å) and one longer (2.09 Å) Li(2)-O(2) bond length. There is one shorter (2.21 Å) and one longer (2.30 Å) Li(2)-O(8) bond length. In the third Li site, Li(3) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Li(3)-O(2) bond length is 2.08 Å. The Li(3)-O(7) bond length is 2.15 Å. There is one shorter (2.18 Å) and one longer (2.22 Å) Li(3)-O(3) bond length. There is one shorter (2.19 Å) and one longer (2.20 Å) Li(3)-O(9) bond length. In the fourth Li site, Li(4) is bonded to one O(5), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. The Li(4)-O(5) bond length is 2.11 Å. The Li(4)-O(8) bond length is 2.10 Å. There is one shorter (2.12 Å) and one longer (2.13 Å) Li(4)-O(10) bond length. There is one shorter (2.17 Å) and one longer (2.49 Å) Li(4)-O(4) bond length. In the fifth Li site, Li(5) is bonded to one O(10), one O(6), two equivalent O(11), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)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 Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Li(5)-O(10) bond length is 2.11 Å. The Li(5)-O(6) bond length is 2.13 Å. There is one shorter (2.16 Å) and one longer (2.21 Å) Li(5)-O(11) bond length. There is one shorter (2.15 Å) and one longer (2.23 Å) Li(5)-O(5) bond length. In the sixth Li site, Li(6) is bonded to one O(1), one O(11), two equivalent O(12), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(4)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Li(6)-O(1) bond length is 2.26 Å. The Li(6)-O(11) bond length is 2.05 Å. There is one shorter (2.04 Å) and one longer (2.15 Å) Li(6)-O(12) bond length. There is one shorter (2.14 Å) and one longer (2.21 Å) Li(6)-O(6) bond length. In the seventh Li site, Li(7) is bonded to one O(3), one O(7), two equivalent O(12), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)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 8-11°. The Li(7)-O(3) bond length is 2.02 Å. The Li(7)-O(7) bond length is 2.07 Å. There is one shorter (2.10 Å) and one longer (2.35 Å) Li(7)-O(12) bond length. There is one shorter (2.02 Å) and one longer (2.16 Å) Li(7)-O(2) bond length. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(6), two equivalent O(1), and two equivalent O(10) atoms to form MnO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)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(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Mn(1)-O(11) bond length is 1.92 Å. The Mn(1)-O(6) bond length is 1.97 Å. There is one shorter (1.96 Å) and one longer (2.24 Å) Mn(1)-O(1) bond length. There is one shorter (1.98 Å) and one longer (2.30 Å) Mn(1)-O(10) bond length. In the second Mn site, Mn(2) is bonded to one O(2), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. The Mn(2)-O(2) bond length is 1.82 Å. The Mn(2)-O(9) bond length is 2.01 Å. There is one shorter (2.01 Å) and one longer (2.07 Å) Mn(2)-O(4) bond length. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn(2)-O(7) bond length. In the third Mn site, Mn(3) is bonded to one O(4), one O(8), two equivalent O(5), and two equivalent O(9) 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(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Mn(3)-O(4) bond length is 1.98 Å. The Mn(3)-O(8) bond length is 1.96 Å. There is one shorter (1.96 Å) and one longer (2.30 Å) Mn(3)-O(5) bond length. There is one shorter (1.93 Å) and one longer (2.21 Å) Mn(3)-O(9) bond length. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(5), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)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(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Mn(4)-O(10) bond length is 1.96 Å. The Mn(4)-O(5) bond length is 1.98 Å. There is one shorter (1.96 Å) and one longer (2.28 Å) Mn(4)-O(6) bond length. There is one shorter (1.95 Å) and one longer (2.25 Å) Mn(4)-O(8) bond length. Co(1) is bonded to one O(1), one O(12), two equivalent O(11), and two equivalent O(3) atoms to form distorted 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(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Co(1)-O(1) bond length is 1.97 Å. The Co(1)-O(12) bond length is 1.73 Å. There is one shorter (1.98 Å) and one longer (2.30 Å) Co(1)-O(11) bond length. There is one shorter (1.86 Å) and one longer (2.12 Å) Co(1)-O(3) bond length. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(6), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(11)Li3MnCo2 octahedra, a cornercorner with one O(12)Li5Co octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, and edges with two equivalent O(12)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(7), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(9)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, corners with two equivalent O(12)Li5Co octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, an edgeedge with one O(12)Li5Co octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third O site, O(3) is bonded to one Li(1), one Li(7), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(7)Li4Mn2 octahedra, a cornercorner with one O(12)Li5Co octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Mn3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, edges with two equivalent O(12)Li5Co octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), one Mn(3), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(8)Li3Mn3 octahedra, a cornercorner with one O(9)Li3Mn3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(5), one Mn(4), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(10)Li3Mn3 octahedra, a cornercorner with one O(8)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(11)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Mn3 octahedra, an edgeedge with one O(11)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(8)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(6), one Mn(1), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(10)Li3Mn3 octahedra, a cornercorner with one O(11)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3Mn3 octahedra, corners with two equivalent O(12)Li5Co octahedra, an edgeedge with one O(8)Li3Mn3 octahedra, an edgeedge with one O(12)Li5Co octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, and edges with two equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the seventh O site, O(7) is bonded to one Li(3), one Li(7), two equivalent Li(1), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li4Co2 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, edges with two equivalent O(12)Li5Co octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(2), one Mn(3), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(5)Li3Mn3 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li5Mn octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, an edgeedge with one O(2)Li5Mn octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(9)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(2)Li5Mn octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with two equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the tenth O site, O(10) is bonded to one Li(5), two equivalent Li(4), one Mn(4), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li3Mn3 octahedra, and edges with two equivalent O(11)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the eleventh O site, O(11) is bonded to one Li(6), two equivalent Li(5), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, and edges with two equivalent O(12)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Li(6), two equivalent Li(7), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(3)Li4Co2 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li5Mn octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, an edgeedge with one O(2)Li5Mn octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with two equivalent O(12)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-7°.

[CIF] data_Li7Mn4CoO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.014 _cell_length_b 6.464 _cell_length_c 12.093 _cell_angle_alpha 102.685 _cell_angle_beta 94.570 _cell_angle_gamma 103.328 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn4CoO12 _chemical_formula_sum 'Li7 Mn4 Co1 O12' _cell_volume 221.498 _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 0.008 0.998 0.249 1.0 Li Li1 1 0.345 0.664 0.573 1.0 Li Li2 1 0.673 0.348 0.415 1.0 Li Li3 1 0.993 0.999 0.754 1.0 Li Li4 1 0.662 0.335 0.918 1.0 Li Li5 1 0.321 0.656 0.084 1.0 Li Li6 1 0.316 0.660 0.339 1.0 Mn Mn7 1 0.999 0.006 0.004 1.0 Mn Mn8 1 0.999 0.988 0.493 1.0 Mn Mn9 1 0.679 0.334 0.663 1.0 Mn Mn10 1 0.336 0.668 0.834 1.0 Co Co11 1 0.663 0.348 0.176 1.0 O O12 1 0.483 0.025 0.127 1.0 O O13 1 0.838 0.689 0.462 1.0 O O14 1 0.132 0.330 0.280 1.0 O O15 1 0.535 0.011 0.609 1.0 O O16 1 0.145 0.344 0.788 1.0 O O17 1 0.809 0.683 0.958 1.0 O O18 1 0.474 0.999 0.391 1.0 O O19 1 0.862 0.656 0.712 1.0 O O20 1 0.196 0.318 0.543 1.0 O O21 1 0.526 0.990 0.877 1.0 O O22 1 0.185 0.321 0.047 1.0 O O23 1 0.820 0.631 0.201 1.0 [/CIF]

Sr2MgTiO4

I-4m2

tetragonal

Sr2MgTiO4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing MgO4 tetrahedra. Ti(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to four equivalent Sr(1) and two equivalent Mg(1) atoms. In the second O site, O(2) is bonded to four Sr(1,1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, face, and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 1°.

Sr2MgTiO4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Sr(1)-O(1) bond lengths are 3.05 Å. There are two shorter (2.68 Å) and two longer (2.70 Å) Sr(1)-O(2) bond lengths. In the second Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Sr(1)-O(1) bond lengths are 3.05 Å. There are two shorter (2.68 Å) and two longer (2.70 Å) Sr(1)-O(2) bond lengths. Mg(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing MgO4 tetrahedra. All Mg(1)-O(1) bond lengths are 2.16 Å. Ti(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All Ti(1)-O(2) bond lengths are 1.92 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to four equivalent Sr(1) and two equivalent Mg(1) atoms. In the second O site, O(2) is bonded to four Sr(1,1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, face, and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 1°.

[CIF] data_Sr2MgTiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.834 _cell_length_b 3.834 _cell_length_c 8.951 _cell_angle_alpha 102.368 _cell_angle_beta 102.368 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgTiO4 _chemical_formula_sum 'Sr2 Mg1 Ti1 O4' _cell_volume 125.417 _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 0.611 0.611 0.222 1.0 Sr Sr1 1 0.389 0.389 0.778 1.0 Mg Mg2 1 0.250 0.750 0.500 1.0 Ti Ti3 1 0.000 0.000 0.000 1.0 O O4 1 0.808 0.808 0.616 1.0 O O5 1 0.192 0.192 0.384 1.0 O O6 1 0.999 0.499 0.998 1.0 O O7 1 0.501 0.001 0.002 1.0 [/CIF]

Pt3Ga

P4/mbm

tetragonal

Pt3Ga crystallizes in the tetragonal P4/mbm space group. There are three inequivalent Pt sites. In the first Pt site, Pt(3) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Ga(1) atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent Pt(3)Ga4Pt8 cuboctahedra, edges with eight equivalent Ga(1)Pt12 cuboctahedra, faces with four equivalent Ga(1)Pt12 cuboctahedra, and faces with six equivalent Pt(3)Ga4Pt8 cuboctahedra. In the second Pt site, Pt(1) is bonded in a 12-coordinate geometry to four equivalent Pt(1), four equivalent Pt(3), and four equivalent Ga(1) atoms. In the third Pt site, Pt(2) is bonded in a distorted water-like geometry to four equivalent Pt(3) and four equivalent Ga(1) atoms. Ga(1) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Pt(3) atoms to form distorted GaPt12 cuboctahedra that share corners with twelve equivalent Ga(1)Pt12 cuboctahedra, edges with eight equivalent Pt(3)Ga4Pt8 cuboctahedra, faces with four equivalent Pt(3)Ga4Pt8 cuboctahedra, and faces with six equivalent Ga(1)Pt12 cuboctahedra.

Pt3Ga crystallizes in the tetragonal P4/mbm space group. There are three inequivalent Pt sites. In the first Pt site, Pt(3) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Ga(1) atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent Pt(3)Ga4Pt8 cuboctahedra, edges with eight equivalent Ga(1)Pt12 cuboctahedra, faces with four equivalent Ga(1)Pt12 cuboctahedra, and faces with six equivalent Pt(3)Ga4Pt8 cuboctahedra. All Pt(3)-Pt(1) bond lengths are 2.81 Å. All Pt(3)-Pt(2) bond lengths are 2.80 Å. All Pt(3)-Ga(1) bond lengths are 2.77 Å. In the second Pt site, Pt(1) is bonded in a 12-coordinate geometry to four equivalent Pt(1), four equivalent Pt(3), and four equivalent Ga(1) atoms. All Pt(1)-Pt(1) bond lengths are 2.79 Å. There are two shorter (2.64 Å) and two longer (2.91 Å) Pt(1)-Ga(1) bond lengths. In the third Pt site, Pt(2) is bonded in a distorted water-like geometry to four equivalent Pt(3) and four equivalent Ga(1) atoms. There are two shorter (2.62 Å) and two longer (3.04 Å) Pt(2)-Ga(1) bond lengths. Ga(1) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Pt(3) atoms to form distorted GaPt12 cuboctahedra that share corners with twelve equivalent Ga(1)Pt12 cuboctahedra, edges with eight equivalent Pt(3)Ga4Pt8 cuboctahedra, faces with four equivalent Pt(3)Ga4Pt8 cuboctahedra, and faces with six equivalent Ga(1)Pt12 cuboctahedra.

[CIF] data_GaPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.549 _cell_length_b 5.590 _cell_length_c 5.549 _cell_angle_alpha 119.754 _cell_angle_beta 90.000 _cell_angle_gamma 119.754 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaPt3 _chemical_formula_sum 'Ga2 Pt6' _cell_volume 122.592 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.750 0.500 0.250 1.0 Ga Ga1 1 0.250 0.500 0.750 1.0 Pt Pt2 1 0.219 0.000 0.719 1.0 Pt Pt3 1 0.281 0.000 0.219 1.0 Pt Pt4 1 0.719 1.000 0.781 1.0 Pt Pt5 1 0.781 1.000 0.281 1.0 Pt Pt6 1 0.250 0.500 0.250 1.0 Pt Pt7 1 0.750 0.500 0.750 1.0 [/CIF]

Pr2Co2Al

C2/c

monoclinic

Pr2Co2Al crystallizes in the monoclinic C2/c space group. Pr(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. Co(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1), one Co(1), and two equivalent Al(1) atoms. Al(1) is bonded in a 4-coordinate geometry to four equivalent Co(1) atoms.

Pr2Co2Al crystallizes in the monoclinic C2/c space group. Pr(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. There are a spread of Pr(1)-Co(1) bond distances ranging from 2.95-3.05 Å. Co(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1), one Co(1), and two equivalent Al(1) atoms. The Co(1)-Co(1) bond length is 2.42 Å. There is one shorter (2.57 Å) and one longer (2.58 Å) Co(1)-Al(1) bond length. Al(1) is bonded in a 4-coordinate geometry to four equivalent Co(1) atoms.

[CIF] data_Pr2AlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.591 _cell_length_b 5.591 _cell_length_c 7.652 _cell_angle_alpha 78.335 _cell_angle_beta 78.335 _cell_angle_gamma 60.966 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2AlCo2 _chemical_formula_sum 'Pr4 Al2 Co4' _cell_volume 203.284 _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 0.498 0.210 0.147 1.0 Pr Pr1 1 0.790 0.502 0.353 1.0 Pr Pr2 1 0.502 0.790 0.853 1.0 Pr Pr3 1 0.210 0.498 0.647 1.0 Al Al4 1 0.117 0.883 0.250 1.0 Al Al5 1 0.883 0.117 0.750 1.0 Co Co6 1 0.285 0.001 0.495 1.0 Co Co7 1 0.999 0.715 0.005 1.0 Co Co8 1 0.001 0.285 0.995 1.0 Co Co9 1 0.715 0.999 0.505 1.0 [/CIF]

Zn3BPO7

Cm

monoclinic

Zn3BPO7 crystallizes in the monoclinic Cm space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form ZnO5 trigonal bipyramids that share corners with two equivalent Zn(3)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the third Zn site, Zn(3) is bonded to one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form distorted ZnO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, and a faceface with one Zn(3)O5 square pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Zn(3)O5 square pyramids and corners with two equivalent Zn(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(8), one O(9), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zn(3)O5 square pyramids and corners with two equivalent Zn(1)O5 trigonal bipyramids. There are nine inequivalent O sites. In the first O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Zn(3) and one P(2) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one B(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one P(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(3), and one B(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one P(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(3), and one B(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to two equivalent Zn(2) and one P(1) atom. In the eighth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Zn(3) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Zn(3) and one P(2) atom.

Zn3BPO7 crystallizes in the monoclinic Cm space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form ZnO5 trigonal bipyramids that share corners with two equivalent Zn(3)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The Zn(1)-O(1) bond length is 2.01 Å. The Zn(1)-O(2) bond length is 2.14 Å. The Zn(1)-O(3) bond length is 2.01 Å. The Zn(1)-O(4) bond length is 2.18 Å. The Zn(1)-O(5) bond length is 2.04 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. The Zn(2)-O(1) bond length is 2.03 Å. The Zn(2)-O(2) bond length is 2.02 Å. The Zn(2)-O(4) bond length is 2.02 Å. The Zn(2)-O(6) bond length is 2.05 Å. In the third Zn site, Zn(3) is bonded to one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form distorted ZnO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, and a faceface with one Zn(3)O5 square pyramid. The Zn(3)-O(3) bond length is 2.06 Å. The Zn(3)-O(5) bond length is 2.06 Å. The Zn(3)-O(7) bond length is 2.07 Å. The Zn(3)-O(8) bond length is 2.14 Å. The Zn(3)-O(9) bond length is 2.13 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.39 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Zn(3)O5 square pyramids and corners with two equivalent Zn(1)O5 trigonal bipyramids. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.55 Å. Both P(1)-O(4) bond lengths are 1.54 Å. In the second P site, P(2) is bonded to one O(8), one O(9), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zn(3)O5 square pyramids and corners with two equivalent Zn(1)O5 trigonal bipyramids. The P(2)-O(8) bond length is 1.56 Å. The P(2)-O(9) bond length is 1.56 Å. Both P(2)-O(2) bond lengths are 1.56 Å. There are nine inequivalent O sites. In the first O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Zn(3) and one P(2) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one B(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one P(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(3), and one B(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one P(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(3), and one B(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to two equivalent Zn(2) and one P(1) atom. In the eighth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Zn(3) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Zn(3) and one P(2) atom.

[CIF] data_Zn3BPO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.143 _cell_length_b 8.143 _cell_length_c 4.962 _cell_angle_alpha 72.449 _cell_angle_beta 72.449 _cell_angle_gamma 105.495 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3BPO7 _chemical_formula_sum 'Zn6 B2 P2 O14' _cell_volume 274.916 _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 Zn Zn0 1 0.352 0.850 0.770 1.0 Zn Zn1 1 0.850 0.352 0.770 1.0 Zn Zn2 1 0.797 0.067 0.464 1.0 Zn Zn3 1 0.300 0.518 0.464 1.0 Zn Zn4 1 0.518 0.300 0.464 1.0 Zn Zn5 1 0.067 0.797 0.464 1.0 B B6 1 0.483 0.056 0.101 1.0 B B7 1 0.056 0.483 0.101 1.0 P P8 1 0.061 0.061 0.859 1.0 P P9 1 0.606 0.606 0.767 1.0 O O10 1 0.337 0.900 0.147 1.0 O O11 1 0.803 0.603 0.728 1.0 O O12 1 0.605 0.190 0.801 1.0 O O13 1 0.109 0.911 0.760 1.0 O O14 1 0.190 0.605 0.801 1.0 O O15 1 0.075 0.515 0.353 1.0 O O16 1 0.603 0.803 0.728 1.0 O O17 1 0.981 0.981 0.221 1.0 O O18 1 0.241 0.241 0.720 1.0 O O19 1 0.462 0.462 0.101 1.0 O O20 1 0.900 0.337 0.147 1.0 O O21 1 0.911 0.109 0.760 1.0 O O22 1 0.555 0.555 0.516 1.0 O O23 1 0.515 0.075 0.353 1.0 [/CIF]

BaOBr2

Pnma

orthorhombic

BaOBr2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent Br(2), and four equivalent Br(1) atoms. O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Br(1), and one Br(2) atom. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(1) atom. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(1) atom.

BaOBr2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent Br(2), and four equivalent Br(1) atoms. Both Ba(1)-O(1) bond lengths are 2.72 Å. There is one shorter (3.40 Å) and two longer (3.43 Å) Ba(1)-Br(2) bond lengths. There are a spread of Ba(1)-Br(1) bond distances ranging from 3.35-3.44 Å. O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Br(1), and one Br(2) atom. The O(1)-Br(1) bond length is 2.62 Å. The O(1)-Br(2) bond length is 2.56 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one O(1) atom. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(1) atom.

[CIF] data_BaBr2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.247 _cell_length_b 8.961 _cell_length_c 11.321 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBr2O _chemical_formula_sum 'Ba4 Br8 O4' _cell_volume 532.269 _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 Ba Ba0 1 0.250 0.384 0.692 1.0 Ba Ba1 1 0.250 0.116 0.192 1.0 Ba Ba2 1 0.750 0.616 0.308 1.0 Ba Ba3 1 0.750 0.884 0.808 1.0 Br Br4 1 0.250 0.396 0.389 1.0 Br Br5 1 0.250 0.104 0.889 1.0 Br Br6 1 0.750 0.604 0.611 1.0 Br Br7 1 0.750 0.896 0.111 1.0 Br Br8 1 0.250 0.837 0.395 1.0 Br Br9 1 0.250 0.663 0.895 1.0 Br Br10 1 0.750 0.163 0.605 1.0 Br Br11 1 0.750 0.337 0.105 1.0 O O12 1 0.250 0.876 0.744 1.0 O O13 1 0.250 0.624 0.244 1.0 O O14 1 0.750 0.124 0.256 1.0 O O15 1 0.750 0.376 0.756 1.0 [/CIF]

Ba2MnSi2O7Cl

P4bm

tetragonal

Ba2MnSi2O7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. Mn(1) is bonded in a 4-coordinate geometry to four equivalent O(3) and two equivalent Cl(1) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Si(1) atom. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms.

Ba2MnSi2O7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. The Ba(1)-O(1) bond length is 2.91 Å. There is one shorter (2.75 Å) and two longer (2.90 Å) Ba(1)-O(2) bond lengths. There are two shorter (2.88 Å) and two longer (3.04 Å) Ba(1)-O(3) bond lengths. Both Ba(1)-Cl(1) bond lengths are 3.30 Å. Mn(1) is bonded in a 4-coordinate geometry to four equivalent O(3) and two equivalent Cl(1) atoms. All Mn(1)-O(3) bond lengths are 1.93 Å. There is one shorter (2.57 Å) and one longer (2.95 Å) Mn(1)-Cl(1) bond length. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. The Si(1)-O(1) bond length is 1.69 Å. The Si(1)-O(2) bond length is 1.61 Å. Both Si(1)-O(3) bond lengths are 1.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Si(1) atom. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms.

[CIF] data_Ba2MnSi2ClO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.513 _cell_length_b 8.613 _cell_length_c 8.613 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MnSi2ClO7 _chemical_formula_sum 'Ba4 Mn2 Si4 Cl2 O14' _cell_volume 409.018 _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 0.820 0.171 0.329 1.0 Ba Ba1 1 0.820 0.829 0.671 1.0 Ba Ba2 1 0.820 0.671 0.171 1.0 Ba Ba3 1 0.820 0.329 0.829 1.0 Cl Cl4 1 0.671 0.000 0.000 1.0 Cl Cl5 1 0.671 0.500 0.500 1.0 Mn Mn6 1 0.205 0.500 0.500 1.0 Mn Mn7 1 0.205 1.000 0.000 1.0 O O8 1 0.188 0.500 0.000 1.0 O O9 1 0.188 0.000 0.500 1.0 O O10 1 0.590 0.871 0.371 1.0 O O11 1 0.590 0.371 0.129 1.0 O O12 1 0.590 0.629 0.871 1.0 O O13 1 0.590 0.129 0.629 1.0 O O14 1 0.161 0.208 0.079 1.0 O O15 1 0.161 0.421 0.292 1.0 O O16 1 0.161 0.921 0.208 1.0 O O17 1 0.161 0.292 0.579 1.0 O O18 1 0.161 0.708 0.421 1.0 O O19 1 0.161 0.579 0.708 1.0 O O20 1 0.161 0.792 0.921 1.0 O O21 1 0.161 0.079 0.792 1.0 Si Si22 1 0.298 0.371 0.129 1.0 Si Si23 1 0.298 0.871 0.371 1.0 Si Si24 1 0.298 0.129 0.629 1.0 Si Si25 1 0.298 0.629 0.871 1.0 [/CIF]

LiFe3O4

P-1

triclinic

LiFe3O4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent O(2)LiFe5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OLiFe5 octahedra that share corners with six equivalent O(2)LiFe5 octahedra, edges with four equivalent O(2)LiFe5 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedra are not tilted.

LiFe3O4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Both Li(1)-O(2) bond lengths are 2.04 Å. There are two shorter (2.19 Å) and two longer (2.20 Å) Li(1)-O(1) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Fe(1)-O(1) bond lengths are 2.07 Å. There are two shorter (2.07 Å) and two longer (2.10 Å) Fe(1)-O(2) bond lengths. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Both Fe(2)-O(2) bond lengths are 2.15 Å. There are two shorter (2.13 Å) and two longer (2.17 Å) Fe(2)-O(1) bond lengths. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Fe(3)-O(1) bond lengths are 2.11 Å. There are two shorter (2.23 Å) and two longer (2.29 Å) Fe(3)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent O(2)LiFe5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OLiFe5 octahedra that share corners with six equivalent O(2)LiFe5 octahedra, edges with four equivalent O(2)LiFe5 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LiFe3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.062 _cell_length_b 5.176 _cell_length_c 5.211 _cell_angle_alpha 107.152 _cell_angle_beta 90.617 _cell_angle_gamma 89.976 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe3O4 _chemical_formula_sum 'Li1 Fe3 O4' _cell_volume 78.907 _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 0.500 0.500 0.000 1.0 Fe Fe1 1 0.000 0.000 0.000 1.0 Fe Fe2 1 0.500 0.000 0.500 1.0 Fe Fe3 1 0.000 0.500 0.500 1.0 O O4 1 0.006 0.758 0.253 1.0 O O5 1 0.489 0.764 0.776 1.0 O O6 1 0.511 0.236 0.224 1.0 O O7 1 0.994 0.242 0.747 1.0 [/CIF]

ErSmFe17

R3m

trigonal

ErSmFe17 crystallizes in the trigonal R3m space group. Er(1) is bonded in a 19-coordinate geometry to one Fe(5), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and six equivalent Fe(4) atoms. Sm(1) is bonded in a 19-coordinate geometry to one Fe(6), three equivalent Fe(2), three equivalent Fe(3), six equivalent Fe(1), and six equivalent Fe(4) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Er(1), two equivalent Sm(1), one Fe(6), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeSm2ErFe9 cuboctahedra that share corners with two equivalent Fe(1)Sm2ErFe9 cuboctahedra, corners with five equivalent Fe(3)SmErFe10 cuboctahedra, corners with eight equivalent Fe(2)SmEr2Fe9 cuboctahedra, an edgeedge with one Fe(2)SmEr2Fe9 cuboctahedra, edges with three equivalent Fe(3)SmErFe10 cuboctahedra, edges with four equivalent Fe(1)Sm2ErFe9 cuboctahedra, faces with three equivalent Fe(2)SmEr2Fe9 cuboctahedra, faces with three equivalent Fe(3)SmErFe10 cuboctahedra, and faces with four equivalent Fe(1)Sm2ErFe9 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Er(1), one Sm(1), one Fe(5), two equivalent Fe(1), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeSmEr2Fe9 cuboctahedra that share corners with two equivalent Fe(2)SmEr2Fe9 cuboctahedra, corners with five equivalent Fe(3)SmErFe10 cuboctahedra, corners with eight equivalent Fe(1)Sm2ErFe9 cuboctahedra, an edgeedge with one Fe(1)Sm2ErFe9 cuboctahedra, edges with three equivalent Fe(3)SmErFe10 cuboctahedra, edges with four equivalent Fe(2)SmEr2Fe9 cuboctahedra, faces with three equivalent Fe(1)Sm2ErFe9 cuboctahedra, faces with three equivalent Fe(3)SmErFe10 cuboctahedra, and faces with four equivalent Fe(2)SmEr2Fe9 cuboctahedra. In the third Fe site, Fe(3) is bonded to one Er(1), one Sm(1), one Fe(5), one Fe(6), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(4) atoms to form FeSmErFe10 cuboctahedra that share corners with four equivalent Fe(3)SmErFe10 cuboctahedra, corners with five equivalent Fe(1)Sm2ErFe9 cuboctahedra, corners with five equivalent Fe(2)SmEr2Fe9 cuboctahedra, edges with three equivalent Fe(1)Sm2ErFe9 cuboctahedra, edges with three equivalent Fe(2)SmEr2Fe9 cuboctahedra, faces with three equivalent Fe(1)Sm2ErFe9 cuboctahedra, faces with three equivalent Fe(2)SmEr2Fe9 cuboctahedra, and faces with four equivalent Fe(3)SmErFe10 cuboctahedra. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to one Er(1), one Sm(1), one Fe(5), one Fe(6), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the fifth Fe site, Fe(5) is bonded in a 14-coordinate geometry to one Er(1), one Fe(6), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(4) atoms. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Sm(1), one Fe(5), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(4) atoms.

ErSmFe17 crystallizes in the trigonal R3m space group. Er(1) is bonded in a 19-coordinate geometry to one Fe(5), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and six equivalent Fe(4) atoms. The Er(1)-Fe(5) bond length is 3.04 Å. All Er(1)-Fe(1) bond lengths are 3.06 Å. All Er(1)-Fe(3) bond lengths are 3.27 Å. There are three shorter (3.18 Å) and three longer (3.23 Å) Er(1)-Fe(2) bond lengths. All Er(1)-Fe(4) bond lengths are 3.02 Å. Sm(1) is bonded in a 19-coordinate geometry to one Fe(6), three equivalent Fe(2), three equivalent Fe(3), six equivalent Fe(1), and six equivalent Fe(4) atoms. The Sm(1)-Fe(6) bond length is 3.05 Å. All Sm(1)-Fe(2) bond lengths are 3.07 Å. All Sm(1)-Fe(3) bond lengths are 3.28 Å. There are three shorter (3.19 Å) and three longer (3.23 Å) Sm(1)-Fe(1) bond lengths. All Sm(1)-Fe(4) bond lengths are 3.03 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Er(1), two equivalent Sm(1), one Fe(6), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeSm2ErFe9 cuboctahedra that share corners with two equivalent Fe(1)Sm2ErFe9 cuboctahedra, corners with five equivalent Fe(3)SmErFe10 cuboctahedra, corners with eight equivalent Fe(2)SmEr2Fe9 cuboctahedra, an edgeedge with one Fe(2)SmEr2Fe9 cuboctahedra, edges with three equivalent Fe(3)SmErFe10 cuboctahedra, edges with four equivalent Fe(1)Sm2ErFe9 cuboctahedra, faces with three equivalent Fe(2)SmEr2Fe9 cuboctahedra, faces with three equivalent Fe(3)SmErFe10 cuboctahedra, and faces with four equivalent Fe(1)Sm2ErFe9 cuboctahedra. The Fe(1)-Fe(6) bond length is 2.65 Å. Both Fe(1)-Fe(2) bond lengths are 2.47 Å. Both Fe(1)-Fe(3) bond lengths are 2.46 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Fe(1)-Fe(4) bond lengths. In the second Fe site, Fe(2) is bonded to two equivalent Er(1), one Sm(1), one Fe(5), two equivalent Fe(1), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeSmEr2Fe9 cuboctahedra that share corners with two equivalent Fe(2)SmEr2Fe9 cuboctahedra, corners with five equivalent Fe(3)SmErFe10 cuboctahedra, corners with eight equivalent Fe(1)Sm2ErFe9 cuboctahedra, an edgeedge with one Fe(1)Sm2ErFe9 cuboctahedra, edges with three equivalent Fe(3)SmErFe10 cuboctahedra, edges with four equivalent Fe(2)SmEr2Fe9 cuboctahedra, faces with three equivalent Fe(1)Sm2ErFe9 cuboctahedra, faces with three equivalent Fe(3)SmErFe10 cuboctahedra, and faces with four equivalent Fe(2)SmEr2Fe9 cuboctahedra. The Fe(2)-Fe(5) bond length is 2.64 Å. Both Fe(2)-Fe(3) bond lengths are 2.45 Å. There are two shorter (2.54 Å) and two longer (2.62 Å) Fe(2)-Fe(4) bond lengths. In the third Fe site, Fe(3) is bonded to one Er(1), one Sm(1), one Fe(5), one Fe(6), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(4) atoms to form FeSmErFe10 cuboctahedra that share corners with four equivalent Fe(3)SmErFe10 cuboctahedra, corners with five equivalent Fe(1)Sm2ErFe9 cuboctahedra, corners with five equivalent Fe(2)SmEr2Fe9 cuboctahedra, edges with three equivalent Fe(1)Sm2ErFe9 cuboctahedra, edges with three equivalent Fe(2)SmEr2Fe9 cuboctahedra, faces with three equivalent Fe(1)Sm2ErFe9 cuboctahedra, faces with three equivalent Fe(2)SmEr2Fe9 cuboctahedra, and faces with four equivalent Fe(3)SmErFe10 cuboctahedra. The Fe(3)-Fe(5) bond length is 2.60 Å. The Fe(3)-Fe(6) bond length is 2.61 Å. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe(3)-Fe(4) bond lengths. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to one Er(1), one Sm(1), one Fe(5), one Fe(6), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. The Fe(4)-Fe(5) bond length is 2.77 Å. The Fe(4)-Fe(6) bond length is 2.76 Å. There is one shorter (2.48 Å) and one longer (2.50 Å) Fe(4)-Fe(4) bond length. In the fifth Fe site, Fe(5) is bonded in a 14-coordinate geometry to one Er(1), one Fe(6), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(4) atoms. The Fe(5)-Fe(6) bond length is 2.40 Å. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Sm(1), one Fe(5), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(4) atoms.

[CIF] data_SmErFe17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.418 _cell_length_b 6.418 _cell_length_c 6.418 _cell_angle_alpha 82.956 _cell_angle_beta 82.956 _cell_angle_gamma 82.956 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmErFe17 _chemical_formula_sum 'Sm1 Er1 Fe17' _cell_volume 258.813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.342 0.342 0.342 1.0 Er Er1 1 0.658 0.658 0.658 1.0 Fe Fe2 1 0.344 0.344 0.844 1.0 Fe Fe3 1 0.344 0.844 0.344 1.0 Fe Fe4 1 0.844 0.344 0.344 1.0 Fe Fe5 1 0.657 0.657 0.155 1.0 Fe Fe6 1 0.657 0.155 0.657 1.0 Fe Fe7 1 0.155 0.657 0.657 1.0 Fe Fe8 1 1.000 1.000 0.500 1.0 Fe Fe9 1 1.000 0.500 1.000 1.0 Fe Fe10 1 0.500 1.000 1.000 1.0 Fe Fe11 1 0.293 0.707 0.999 1.0 Fe Fe12 1 0.707 0.999 0.293 1.0 Fe Fe13 1 0.999 0.293 0.707 1.0 Fe Fe14 1 0.293 0.999 0.707 1.0 Fe Fe15 1 0.999 0.707 0.293 1.0 Fe Fe16 1 0.707 0.293 0.999 1.0 Fe Fe17 1 0.903 0.903 0.903 1.0 Fe Fe18 1 0.096 0.096 0.096 1.0 [/CIF]

CaMg3(CO3)4

R32

trigonal

CaMg3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing MgO6 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one C(1) atom.

CaMg3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Ca(1)-O(1) bond lengths are 2.43 Å. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing MgO6 octahedra. Both Mg(1)-O(1) bond lengths are 2.06 Å. Both Mg(1)-O(2) bond lengths are 2.13 Å. Both Mg(1)-O(3) bond lengths are 2.13 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. The C(1)-O(3) bond length is 1.30 Å. Both C(1)-O(1) bond lengths are 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All C(2)-O(2) bond lengths are 1.30 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one C(1) atom.

[CIF] data_CaMg3(CO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.144 _cell_length_b 6.144 _cell_length_c 6.144 _cell_angle_alpha 102.956 _cell_angle_beta 102.956 _cell_angle_gamma 102.956 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg3(CO3)4 _chemical_formula_sum 'Ca1 Mg3 C4 O12' _cell_volume 210.915 _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 0.000 0.000 0.000 1.0 Mg Mg1 1 0.000 0.457 0.543 1.0 Mg Mg2 1 0.543 0.000 0.457 1.0 Mg Mg3 1 0.457 0.543 0.000 1.0 C C4 1 0.500 0.043 0.957 1.0 C C5 1 0.957 0.500 0.043 1.0 C C6 1 0.043 0.957 0.500 1.0 C C7 1 0.500 0.500 0.500 1.0 O O8 1 0.381 0.192 0.975 1.0 O O9 1 0.025 0.808 0.619 1.0 O O10 1 0.808 0.619 0.025 1.0 O O11 1 0.619 0.025 0.808 1.0 O O12 1 0.635 0.365 0.500 1.0 O O13 1 0.365 0.500 0.635 1.0 O O14 1 0.500 0.635 0.365 1.0 O O15 1 0.908 0.092 0.500 1.0 O O16 1 0.092 0.500 0.908 1.0 O O17 1 0.500 0.908 0.092 1.0 O O18 1 0.192 0.975 0.381 1.0 O O19 1 0.975 0.381 0.192 1.0 [/CIF]

Na2PbP2O7

P-1

triclinic

Na2PbP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), and two equivalent O(7) atoms. Pb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Pb(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Na(1), one Pb(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Pb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Pb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one Pb(1), and one P(2) atom. In the seventh O site, O(7) is bonded to one Na(1), two equivalent Na(2), and one P(1) atom to form distorted edge-sharing ONa3P trigonal pyramids.

Na2PbP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The Na(1)-O(1) bond length is 2.45 Å. The Na(1)-O(3) bond length is 2.38 Å. The Na(1)-O(4) bond length is 2.89 Å. The Na(1)-O(5) bond length is 2.45 Å. The Na(1)-O(7) bond length is 2.39 Å. There is one shorter (2.63 Å) and one longer (3.01 Å) Na(1)-O(6) bond length. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), and two equivalent O(7) atoms. The Na(2)-O(4) bond length is 2.43 Å. The Na(2)-O(5) bond length is 2.56 Å. The Na(2)-O(6) bond length is 2.39 Å. There is one shorter (2.42 Å) and one longer (2.56 Å) Na(2)-O(7) bond length. Pb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. The Pb(1)-O(1) bond length is 2.67 Å. The Pb(1)-O(3) bond length is 2.81 Å. The Pb(1)-O(4) bond length is 2.46 Å. The Pb(1)-O(5) bond length is 2.34 Å. The Pb(1)-O(6) bond length is 2.42 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(2) bond length is 1.65 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.65 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.56 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Pb(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Na(1), one Pb(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Pb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Pb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one Pb(1), and one P(2) atom. In the seventh O site, O(7) is bonded to one Na(1), two equivalent Na(2), and one P(1) atom to form distorted edge-sharing ONa3P trigonal pyramids.

[CIF] data_Na2P2PbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.594 _cell_length_b 7.023 _cell_length_c 9.537 _cell_angle_alpha 106.211 _cell_angle_beta 96.910 _cell_angle_gamma 108.539 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2P2PbO7 _chemical_formula_sum 'Na4 P4 Pb2 O14' _cell_volume 331.959 _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 0.345 0.635 0.772 1.0 Na Na1 1 0.099 0.287 0.992 1.0 Na Na2 1 0.901 0.713 0.008 1.0 Na Na3 1 0.655 0.365 0.228 1.0 P P4 1 0.474 0.860 0.159 1.0 P P5 1 0.750 0.361 0.640 1.0 P P6 1 0.250 0.639 0.360 1.0 P P7 1 0.526 0.140 0.841 1.0 Pb Pb8 1 0.860 0.866 0.626 1.0 Pb Pb9 1 0.140 0.134 0.374 1.0 O O10 1 0.347 0.681 0.526 1.0 O O11 1 0.510 0.202 0.686 1.0 O O12 1 0.013 0.695 0.321 1.0 O O13 1 0.241 0.025 0.838 1.0 O O14 1 0.321 0.012 0.174 1.0 O O15 1 0.653 0.319 0.474 1.0 O O16 1 0.787 0.590 0.739 1.0 O O17 1 0.333 0.657 0.025 1.0 O O18 1 0.490 0.798 0.314 1.0 O O19 1 0.667 0.343 0.975 1.0 O O20 1 0.987 0.305 0.679 1.0 O O21 1 0.759 0.975 0.162 1.0 O O22 1 0.213 0.410 0.261 1.0 O O23 1 0.679 0.988 0.826 1.0 [/CIF]

Cs2Na3TlO4

P2_1/c

monoclinic

Cs2Na3TlO4 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 1-coordinate geometry to one O(3) atom. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted NaO4 tetrahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Tl(1)O4 tetrahedra, an edgeedge with one Na(2)O4 tetrahedra, an edgeedge with one Na(3)O4 tetrahedra, and an edgeedge with one Tl(1)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted NaO4 tetrahedra that share corners with two equivalent Na(1)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Tl(1)O4 tetrahedra, an edgeedge with one Na(1)O4 tetrahedra, an edgeedge with one Na(3)O4 tetrahedra, and an edgeedge with one Tl(1)O4 tetrahedra. In the third Na site, Na(3) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Na(1)O4 tetrahedra, corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Tl(1)O4 tetrahedra, an edgeedge with one Na(1)O4 tetrahedra, an edgeedge with one Na(2)O4 tetrahedra, an edgeedge with one Na(3)O4 tetrahedra, and an edgeedge with one Tl(1)O4 tetrahedra. Tl(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form TlO4 tetrahedra that share corners with two equivalent Na(1)O4 tetrahedra, corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, an edgeedge with one Na(1)O4 tetrahedra, an edgeedge with one Na(2)O4 tetrahedra, and an edgeedge with one Na(3)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 5-coordinate geometry to one Cs(2), one Na(1), one Na(2), two equivalent Na(3), and one Tl(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Cs(2), one Na(1), one Na(2), one Na(3), and one Tl(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Cs(2), one Na(1), one Na(2), and one Tl(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Na(1), one Na(2), one Na(3), and one Tl(1) atom.

Cs2Na3TlO4 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 1-coordinate geometry to one O(3) atom. The Cs(1)-O(3) bond length is 2.99 Å. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. The Cs(2)-O(1) bond length is 3.23 Å. The Cs(2)-O(3) bond length is 3.34 Å. The Cs(2)-O(4) bond length is 3.19 Å. There are a spread of Cs(2)-O(2) bond distances ranging from 3.17-3.52 Å. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted NaO4 tetrahedra that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Tl(1)O4 tetrahedra, an edgeedge with one Na(2)O4 tetrahedra, an edgeedge with one Na(3)O4 tetrahedra, and an edgeedge with one Tl(1)O4 tetrahedra. The Na(1)-O(1) bond length is 2.30 Å. The Na(1)-O(2) bond length is 2.46 Å. The Na(1)-O(3) bond length is 2.33 Å. The Na(1)-O(4) bond length is 2.40 Å. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted NaO4 tetrahedra that share corners with two equivalent Na(1)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, corners with two equivalent Tl(1)O4 tetrahedra, an edgeedge with one Na(1)O4 tetrahedra, an edgeedge with one Na(3)O4 tetrahedra, and an edgeedge with one Tl(1)O4 tetrahedra. The Na(2)-O(1) bond length is 2.37 Å. The Na(2)-O(2) bond length is 2.35 Å. The Na(2)-O(3) bond length is 2.53 Å. The Na(2)-O(4) bond length is 2.34 Å. In the third Na site, Na(3) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Na(1)O4 tetrahedra, corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Tl(1)O4 tetrahedra, an edgeedge with one Na(1)O4 tetrahedra, an edgeedge with one Na(2)O4 tetrahedra, an edgeedge with one Na(3)O4 tetrahedra, and an edgeedge with one Tl(1)O4 tetrahedra. The Na(3)-O(1) bond length is 2.42 Å. The Na(3)-O(3) bond length is 2.33 Å. There is one shorter (2.33 Å) and one longer (2.41 Å) Na(3)-O(4) bond length. Tl(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form TlO4 tetrahedra that share corners with two equivalent Na(1)O4 tetrahedra, corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent Na(3)O4 tetrahedra, an edgeedge with one Na(1)O4 tetrahedra, an edgeedge with one Na(2)O4 tetrahedra, and an edgeedge with one Na(3)O4 tetrahedra. The Tl(1)-O(1) bond length is 2.20 Å. The Tl(1)-O(2) bond length is 2.21 Å. The Tl(1)-O(3) bond length is 2.20 Å. The Tl(1)-O(4) bond length is 2.26 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 5-coordinate geometry to one Cs(2), one Na(1), one Na(2), two equivalent Na(3), and one Tl(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Cs(2), one Na(1), one Na(2), one Na(3), and one Tl(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Cs(2), one Na(1), one Na(2), and one Tl(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Na(1), one Na(2), one Na(3), and one Tl(1) atom.

[CIF] data_Cs2Na3TlO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.337 _cell_length_b 6.506 _cell_length_c 12.796 _cell_angle_alpha 69.341 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Na3TlO4 _chemical_formula_sum 'Cs8 Na12 Tl4 O16' _cell_volume 805.244 _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 Cs Cs0 1 0.729 0.285 0.608 1.0 Cs Cs1 1 0.229 0.715 0.892 1.0 Cs Cs2 1 0.271 0.715 0.392 1.0 Cs Cs3 1 0.002 0.722 0.135 1.0 Cs Cs4 1 0.771 0.285 0.108 1.0 Cs Cs5 1 0.998 0.278 0.865 1.0 Cs Cs6 1 0.498 0.722 0.635 1.0 Cs Cs7 1 0.502 0.278 0.365 1.0 Na Na8 1 0.744 0.612 0.801 1.0 Na Na9 1 0.974 0.913 0.706 1.0 Na Na10 1 0.526 0.913 0.206 1.0 Na Na11 1 0.256 0.388 0.199 1.0 Na Na12 1 0.992 0.360 0.432 1.0 Na Na13 1 0.244 0.388 0.699 1.0 Na Na14 1 0.508 0.360 0.932 1.0 Na Na15 1 0.474 0.087 0.794 1.0 Na Na16 1 0.492 0.640 0.068 1.0 Na Na17 1 0.026 0.087 0.294 1.0 Na Na18 1 0.008 0.640 0.568 1.0 Na Na19 1 0.756 0.612 0.301 1.0 Tl Tl20 1 0.281 0.099 0.063 1.0 Tl Tl21 1 0.219 0.099 0.563 1.0 Tl Tl22 1 0.719 0.901 0.937 1.0 Tl Tl23 1 0.781 0.901 0.437 1.0 O O24 1 0.309 0.223 0.881 1.0 O O25 1 0.191 0.223 0.381 1.0 O O26 1 0.809 0.777 0.619 1.0 O O27 1 0.098 0.223 0.108 1.0 O O28 1 0.322 0.751 0.156 1.0 O O29 1 0.902 0.777 0.892 1.0 O O30 1 0.598 0.777 0.392 1.0 O O31 1 0.178 0.751 0.656 1.0 O O32 1 0.678 0.249 0.844 1.0 O O33 1 0.059 0.267 0.623 1.0 O O34 1 0.441 0.267 0.123 1.0 O O35 1 0.822 0.249 0.344 1.0 O O36 1 0.691 0.777 0.119 1.0 O O37 1 0.941 0.733 0.377 1.0 O O38 1 0.402 0.223 0.608 1.0 O O39 1 0.559 0.733 0.877 1.0 [/CIF]

Ba2Yb2Al4Si3(N5O2)2

P1

triclinic

Ba2Yb2Al4Si3(N5O2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(2), one N(3), one N(6), one N(7), one N(8), one N(9), and one O(3) atom. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one N(4), one N(6), one N(9), one O(3), and one O(4) atom. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), one O(1), one O(2), one O(3), and one O(4) atom. In the second Yb site, Yb(2) is bonded in a 4-coordinate geometry to one N(2), one N(3), one N(8), and one N(9) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one N(10), one N(5), one N(7), one N(8), and one O(2) atom. In the second Al site, Al(2) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one N(6), and one O(1) atom. In the third Al site, Al(3) is bonded in a trigonal planar geometry to one N(2), one N(6), and one N(7) atom. In the fourth Al site, Al(4) is bonded in a distorted see-saw-like geometry to one N(10), one N(2), one N(3), and one O(4) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(1), one N(8), one N(9), and one O(1) atom to form corner-sharing SiN3O tetrahedra. In the second Si site, Si(2) is bonded in a 3-coordinate geometry to one N(1), one N(5), and one N(7) atom. In the third Si site, Si(3) is bonded to one N(5), one N(9), one O(2), and one O(4) atom to form corner-sharing SiN2O2 tetrahedra. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Si(1), one Si(2), and one N(4) atom. In the second N site, N(2) is bonded to one Ba(1), one Yb(1), one Yb(2), one Al(3), and one Al(4) atom to form distorted NBaYb2Al2 trigonal bipyramids that share corners with two equivalent N(6)Ba2Al2 tetrahedra and an edgeedge with one O(3)Ba2YbN tetrahedra. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), one Yb(2), one Al(2), and one Al(4) atom. In the fourth N site, N(4) is bonded in a trigonal non-coplanar geometry to one Ba(2), one N(1), and one N(5) atom. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Al(1), one Si(2), one Si(3), and one N(4) atom. In the sixth N site, N(6) is bonded to one Ba(1), one Ba(2), one Al(2), and one Al(3) atom to form distorted NBa2Al2 tetrahedra that share corners with two equivalent N(2)BaYb2Al2 trigonal bipyramids and an edgeedge with one O(3)Ba2YbN tetrahedra. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), one Al(3), and one Si(2) atom. In the eighth N site, N(8) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(2), one Al(1), and one Si(1) atom. In the ninth N site, N(9) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Yb(2), one Si(1), and one Si(3) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(4), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Yb(1), one Al(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(1), one Al(1), and one Si(3) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Yb(1), and one N(10) atom to form distorted OBa2YbN tetrahedra that share an edgeedge with one N(6)Ba2Al2 tetrahedra and an edgeedge with one N(2)BaYb2Al2 trigonal bipyramid. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), one Yb(1), one Al(4), and one Si(3) atom.

Ba2Yb2Al4Si3(N5O2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(2), one N(3), one N(6), one N(7), one N(8), one N(9), and one O(3) atom. The Ba(1)-N(2) bond length is 2.83 Å. The Ba(1)-N(3) bond length is 3.15 Å. The Ba(1)-N(6) bond length is 2.60 Å. The Ba(1)-N(7) bond length is 3.09 Å. The Ba(1)-N(8) bond length is 2.82 Å. The Ba(1)-N(9) bond length is 2.88 Å. The Ba(1)-O(3) bond length is 2.64 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one N(4), one N(6), one N(9), one O(3), and one O(4) atom. The Ba(2)-N(4) bond length is 3.03 Å. The Ba(2)-N(6) bond length is 2.57 Å. The Ba(2)-N(9) bond length is 2.93 Å. The Ba(2)-O(3) bond length is 2.47 Å. The Ba(2)-O(4) bond length is 2.97 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), one O(1), one O(2), one O(3), and one O(4) atom. The Yb(1)-N(2) bond length is 2.45 Å. The Yb(1)-N(3) bond length is 2.40 Å. The Yb(1)-O(1) bond length is 2.40 Å. The Yb(1)-O(2) bond length is 2.30 Å. The Yb(1)-O(3) bond length is 2.29 Å. The Yb(1)-O(4) bond length is 2.46 Å. In the second Yb site, Yb(2) is bonded in a 4-coordinate geometry to one N(2), one N(3), one N(8), and one N(9) atom. The Yb(2)-N(2) bond length is 2.41 Å. The Yb(2)-N(3) bond length is 2.38 Å. The Yb(2)-N(8) bond length is 2.38 Å. The Yb(2)-N(9) bond length is 2.57 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one N(10), one N(5), one N(7), one N(8), and one O(2) atom. The Al(1)-N(10) bond length is 1.94 Å. The Al(1)-N(5) bond length is 2.55 Å. The Al(1)-N(7) bond length is 1.98 Å. The Al(1)-N(8) bond length is 1.88 Å. The Al(1)-O(2) bond length is 1.83 Å. In the second Al site, Al(2) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one N(6), and one O(1) atom. The Al(2)-N(3) bond length is 1.84 Å. The Al(2)-N(6) bond length is 1.80 Å. The Al(2)-O(1) bond length is 1.99 Å. In the third Al site, Al(3) is bonded in a trigonal planar geometry to one N(2), one N(6), and one N(7) atom. The Al(3)-N(2) bond length is 1.86 Å. The Al(3)-N(6) bond length is 1.82 Å. The Al(3)-N(7) bond length is 1.90 Å. In the fourth Al site, Al(4) is bonded in a distorted see-saw-like geometry to one N(10), one N(2), one N(3), and one O(4) atom. The Al(4)-N(10) bond length is 1.90 Å. The Al(4)-N(2) bond length is 1.93 Å. The Al(4)-N(3) bond length is 1.93 Å. The Al(4)-O(4) bond length is 1.84 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(1), one N(8), one N(9), and one O(1) atom to form corner-sharing SiN3O tetrahedra. The Si(1)-N(1) bond length is 1.90 Å. The Si(1)-N(8) bond length is 1.70 Å. The Si(1)-N(9) bond length is 1.79 Å. The Si(1)-O(1) bond length is 1.71 Å. In the second Si site, Si(2) is bonded in a 3-coordinate geometry to one N(1), one N(5), and one N(7) atom. The Si(2)-N(1) bond length is 1.96 Å. The Si(2)-N(5) bond length is 1.89 Å. The Si(2)-N(7) bond length is 1.73 Å. In the third Si site, Si(3) is bonded to one N(5), one N(9), one O(2), and one O(4) atom to form corner-sharing SiN2O2 tetrahedra. The Si(3)-N(5) bond length is 1.84 Å. The Si(3)-N(9) bond length is 1.72 Å. The Si(3)-O(2) bond length is 1.64 Å. The Si(3)-O(4) bond length is 1.63 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Si(1), one Si(2), and one N(4) atom. The N(1)-N(4) bond length is 1.32 Å. In the second N site, N(2) is bonded to one Ba(1), one Yb(1), one Yb(2), one Al(3), and one Al(4) atom to form distorted NBaYb2Al2 trigonal bipyramids that share corners with two equivalent N(6)Ba2Al2 tetrahedra and an edgeedge with one O(3)Ba2YbN tetrahedra. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), one Yb(2), one Al(2), and one Al(4) atom. In the fourth N site, N(4) is bonded in a trigonal non-coplanar geometry to one Ba(2), one N(1), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Al(1), one Si(2), one Si(3), and one N(4) atom. In the sixth N site, N(6) is bonded to one Ba(1), one Ba(2), one Al(2), and one Al(3) atom to form distorted NBa2Al2 tetrahedra that share corners with two equivalent N(2)BaYb2Al2 trigonal bipyramids and an edgeedge with one O(3)Ba2YbN tetrahedra. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), one Al(3), and one Si(2) atom. In the eighth N site, N(8) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(2), one Al(1), and one Si(1) atom. In the ninth N site, N(9) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Yb(2), one Si(1), and one Si(3) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(4), and one O(3) atom. The N(10)-O(3) bond length is 1.47 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Yb(1), one Al(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(1), one Al(1), and one Si(3) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Yb(1), and one N(10) atom to form distorted OBa2YbN tetrahedra that share an edgeedge with one N(6)Ba2Al2 tetrahedra and an edgeedge with one N(2)BaYb2Al2 trigonal bipyramid. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), one Yb(1), one Al(4), and one Si(3) atom.

[CIF] data_Ba2Yb2Al4Si3(N5O2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.605 _cell_length_b 8.091 _cell_length_c 8.340 _cell_angle_alpha 108.610 _cell_angle_beta 72.839 _cell_angle_gamma 131.245 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Yb2Al4Si3(N5O2)2 _chemical_formula_sum 'Ba2 Yb2 Al4 Si3 N10 O4' _cell_volume 363.108 _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 0.409 0.654 0.092 1.0 Ba Ba1 1 0.662 0.483 0.621 1.0 Yb Yb2 1 0.293 0.706 0.798 1.0 Yb Yb3 1 0.740 0.239 0.220 1.0 Al Al4 1 0.662 0.840 0.459 1.0 Al Al5 1 0.340 0.101 0.922 1.0 Al Al6 1 0.747 0.506 0.050 1.0 Al Al7 1 0.800 0.201 0.833 1.0 Si Si8 1 0.284 0.856 0.477 1.0 Si Si9 1 0.060 0.942 0.202 1.0 Si Si10 1 0.113 0.418 0.483 1.0 N N11 1 0.209 0.985 0.383 1.0 N N12 1 0.972 0.465 0.000 1.0 N N13 1 0.513 0.056 0.988 1.0 N N14 1 0.196 0.144 0.474 1.0 N N15 1 0.090 0.167 0.384 1.0 N N16 1 0.519 0.397 0.925 1.0 N N17 1 0.772 0.714 0.249 1.0 N N18 1 0.568 0.971 0.394 1.0 N N19 1 0.081 0.563 0.398 1.0 N N20 1 0.758 0.947 0.685 1.0 O O21 1 0.243 0.916 0.694 1.0 O O22 1 0.387 0.581 0.524 1.0 O O23 1 0.641 0.781 0.795 1.0 O O24 1 0.942 0.367 0.663 1.0 [/CIF]

Li3Yb

Fm-3m

cubic

Li3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Yb(1) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Yb(1) atoms. Yb(1) is bonded in a body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

Li3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Yb(1) atoms. All Li(1)-Li(2) bond lengths are 3.26 Å. All Li(1)-Yb(1) bond lengths are 3.26 Å. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Yb(1) atoms. All Li(2)-Yb(1) bond lengths are 3.76 Å. Yb(1) is bonded in a body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

[CIF] data_Li3Yb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.322 _cell_length_b 5.322 _cell_length_c 5.322 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Yb _chemical_formula_sum 'Li3 Yb1' _cell_volume 106.588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.250 0.250 1.0 Li Li1 1 0.750 0.750 0.750 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Yb Yb3 1 0.000 0.000 0.000 1.0 [/CIF]

Zr2ON2

P1

triclinic

Zr2ON2 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are sixteen inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(14), one N(16), one N(2), one O(5), and one O(8) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(15)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second Zr site, Zr(2) is bonded to one N(1), one N(14), one N(6), one O(2), one O(4), and one O(6) atom to form distorted ZrN3O3 octahedra that share a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, and an edgeedge with one Zr(12)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the third Zr site, Zr(3) is bonded to one N(11), one N(14), one N(5), one N(8), one O(1), and one O(4) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, and an edgeedge with one Zr(8)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the fourth Zr site, Zr(4) is bonded to one N(1), one N(3), one N(4), one O(2), one O(7), and one O(8) atom to form distorted ZrN3O3 octahedra that share a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, and an edgeedge with one Zr(9)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the fifth Zr site, Zr(5) is bonded to one N(1), one N(13), one N(5), one O(1), one O(3), and one O(7) atom to form distorted ZrN3O3 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the sixth Zr site, Zr(6) is bonded to one N(10), one N(14), one N(3), one N(9), one O(5), and one O(6) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the seventh Zr site, Zr(7) is bonded to one N(10), one N(12), one N(15), one N(5), one O(3), and one O(8) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the eighth Zr site, Zr(8) is bonded to one N(12), one N(15), one N(3), one N(8), one O(1), and one O(6) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(12)N5O octahedra, a cornercorner with one Zr(15)N5O octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, and an edgeedge with one Zr(7)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the ninth Zr site, Zr(9) is bonded to one N(10), one N(11), one N(4), one N(6), one O(3), and one O(7) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the tenth Zr site, Zr(10) is bonded to one N(13), one N(5), one N(7), one N(9), one O(2), and one O(4) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the eleventh Zr site, Zr(11) is bonded to one N(11), one N(3), one N(4), one N(7), one O(1), and one O(5) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(12)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the twelfth Zr site, Zr(12) is bonded to one N(11), one N(15), one N(16), one N(6), one N(7), and one O(2) atom to form distorted ZrN5O octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the thirteenth Zr site, Zr(13) is bonded to one N(12), one N(2), one N(4), one N(8), one O(4), and one O(8) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the fourteenth Zr site, Zr(14) is bonded to one N(15), one N(2), one N(7), one N(9), one O(3), and one O(6) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the fifteenth Zr site, Zr(15) is bonded to one N(10), one N(12), one N(13), one N(16), one N(6), and one O(5) atom to form distorted ZrN5O octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the sixteenth Zr site, Zr(16) is bonded to one N(13), one N(16), one N(2), one N(8), one N(9), and one O(7) atom to form distorted ZrN5O octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), one Zr(2), one Zr(4), and one Zr(5) atom to form distorted NZr4 trigonal pyramids that share a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(14)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the second N site, N(2) is bonded to one Zr(1), one Zr(13), one Zr(14), and one Zr(16) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(16)Zr4 trigonal pyramid, an edgeedge with one N(8)Zr4 trigonal pyramid, an edgeedge with one N(9)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the third N site, N(3) is bonded to one Zr(11), one Zr(4), one Zr(6), and one Zr(8) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one O(1)Zr4 trigonal pyramid, an edgeedge with one O(5)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the fourth N site, N(4) is bonded to one Zr(11), one Zr(13), one Zr(4), and one Zr(9) atom to form NZr4 tetrahedra that share a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(3)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the fifth N site, N(5) is bonded to one Zr(10), one Zr(3), one Zr(5), and one Zr(7) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, an edgeedge with one O(1)Zr4 trigonal pyramid, an edgeedge with one O(3)Zr4 trigonal pyramid, and an edgeedge with one O(4)Zr4 trigonal pyramid. In the sixth N site, N(6) is bonded to one Zr(12), one Zr(15), one Zr(2), and one Zr(9) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one N(10)Zr4 trigonal pyramid, and an edgeedge with one N(16)Zr4 trigonal pyramid. In the seventh N site, N(7) is bonded to one Zr(10), one Zr(11), one Zr(12), and one Zr(14) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, and an edgeedge with one N(9)Zr4 trigonal pyramid. In the eighth N site, N(8) is bonded to one Zr(13), one Zr(16), one Zr(3), and one Zr(8) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, an edgeedge with one N(2)Zr4 trigonal pyramid, an edgeedge with one O(1)Zr4 trigonal pyramid, and an edgeedge with one O(4)Zr4 trigonal pyramid. In the ninth N site, N(9) is bonded to one Zr(10), one Zr(14), one Zr(16), and one Zr(6) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, an edgeedge with one N(2)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the tenth N site, N(10) is bonded to one Zr(15), one Zr(6), one Zr(7), and one Zr(9) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, an edgeedge with one N(6)Zr4 trigonal pyramid, an edgeedge with one O(3)Zr4 trigonal pyramid, and an edgeedge with one O(5)Zr4 trigonal pyramid. In the eleventh N site, N(11) is bonded to one Zr(11), one Zr(12), one Zr(3), and one Zr(9) atom to form NZr4 tetrahedra that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one N(6)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, and an edgeedge with one O(1)Zr4 trigonal pyramid. In the twelfth N site, N(12) is bonded to one Zr(13), one Zr(15), one Zr(7), and one Zr(8) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one N(10)Zr4 trigonal pyramid, an edgeedge with one N(8)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the thirteenth N site, N(13) is bonded to one Zr(10), one Zr(15), one Zr(16), and one Zr(5) atom to form NZr4 trigonal pyramids that share a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(16)Zr4 trigonal pyramid, an edgeedge with one N(5)Zr4 trigonal pyramid, and an edgeedge with one N(9)Zr4 trigonal pyramid. In the fourteenth N site, N(14) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Zr(6) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one O(4)Zr4 trigonal pyramid, an edgeedge with one O(5)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the fifteenth N site, N(15) is bonded to one Zr(12), one Zr(14), one Zr(7), and one Zr(8) atom to form NZr4 tetrahedra that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, an edgeedge with one O(3)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the sixteenth N site, N(16) is bonded to one Zr(1), one Zr(12), one Zr(15), and one Zr(16) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, an edgeedge with one N(2)Zr4 trigonal pyramid, an edgeedge with one N(6)Zr4 trigonal pyramid, and an edgeedge with one O(5)Zr4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Zr(11), one Zr(3), one Zr(5), and one Zr(8) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one N(3)Zr4 trigonal pyramid, an edgeedge with one N(5)Zr4 trigonal pyramid, and an edgeedge with one N(8)Zr4 trigonal pyramid. In the second O site, O(2) is bonded to one Zr(10), one Zr(12), one Zr(2), and one Zr(4) atom to form OZr4 tetrahedra that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one N(6)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, and an edgeedge with one O(4)Zr4 trigonal pyramid. In the third O site, O(3) is bonded to one Zr(14), one Zr(5), one Zr(7), and one Zr(9) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(10)Zr4 trigonal pyramid, and an edgeedge with one N(5)Zr4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Zr(10), one Zr(13), one Zr(2), and one Zr(3) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one N(14)Zr4 trigonal pyramid, an edgeedge with one N(5)Zr4 trigonal pyramid, and an edgeedge with one N(8)Zr4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Zr(1), one Zr(11), one Zr(15), and one Zr(6) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(10)Zr4 trigonal pyramid, an edgeedge with one N(14)Zr4 trigonal pyramid, an edgeedge with one N(16)Zr4 trigonal pyramid, and an edgeedge with one N(3)Zr4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Zr(14), one Zr(2), one Zr(6), and one Zr(8) atom to form OZr4 trigonal pyramids that share a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one N(14)Zr4 trigonal pyramid, an edgeedge with one N(3)Zr4 trigonal pyramid, and an edgeedge with one N(9)Zr4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Zr(16), one Zr(4), one Zr(5), and one Zr(9) atom to form OZr4 tetrahedra that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, and an edgeedge with one O(3)Zr4 trigonal pyramid. In the eighth O site, O(8) is bonded to one Zr(1), one Zr(13), one Zr(4), and one Zr(7) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, and an edgeedge with one N(2)Zr4 trigonal pyramid.

Zr2ON2 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are sixteen inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(14), one N(16), one N(2), one O(5), and one O(8) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(15)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-57°. The Zr(1)-N(1) bond length is 2.23 Å. The Zr(1)-N(14) bond length is 2.20 Å. The Zr(1)-N(16) bond length is 2.14 Å. The Zr(1)-N(2) bond length is 2.17 Å. The Zr(1)-O(5) bond length is 2.14 Å. The Zr(1)-O(8) bond length is 2.21 Å. In the second Zr site, Zr(2) is bonded to one N(1), one N(14), one N(6), one O(2), one O(4), and one O(6) atom to form distorted ZrN3O3 octahedra that share a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, and an edgeedge with one Zr(12)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The Zr(2)-N(1) bond length is 2.09 Å. The Zr(2)-N(14) bond length is 2.19 Å. The Zr(2)-N(6) bond length is 2.15 Å. The Zr(2)-O(2) bond length is 2.20 Å. The Zr(2)-O(4) bond length is 2.22 Å. The Zr(2)-O(6) bond length is 2.13 Å. In the third Zr site, Zr(3) is bonded to one N(11), one N(14), one N(5), one N(8), one O(1), and one O(4) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, and an edgeedge with one Zr(8)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Zr(3)-N(11) bond length is 2.12 Å. The Zr(3)-N(14) bond length is 2.10 Å. The Zr(3)-N(5) bond length is 2.16 Å. The Zr(3)-N(8) bond length is 2.18 Å. The Zr(3)-O(1) bond length is 2.33 Å. The Zr(3)-O(4) bond length is 2.28 Å. In the fourth Zr site, Zr(4) is bonded to one N(1), one N(3), one N(4), one O(2), one O(7), and one O(8) atom to form distorted ZrN3O3 octahedra that share a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, and an edgeedge with one Zr(9)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Zr(4)-N(1) bond length is 2.26 Å. The Zr(4)-N(3) bond length is 2.11 Å. The Zr(4)-N(4) bond length is 2.15 Å. The Zr(4)-O(2) bond length is 2.22 Å. The Zr(4)-O(7) bond length is 2.14 Å. The Zr(4)-O(8) bond length is 2.18 Å. In the fifth Zr site, Zr(5) is bonded to one N(1), one N(13), one N(5), one O(1), one O(3), and one O(7) atom to form distorted ZrN3O3 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-55°. The Zr(5)-N(1) bond length is 2.15 Å. The Zr(5)-N(13) bond length is 2.09 Å. The Zr(5)-N(5) bond length is 2.24 Å. The Zr(5)-O(1) bond length is 2.12 Å. The Zr(5)-O(3) bond length is 2.20 Å. The Zr(5)-O(7) bond length is 2.23 Å. In the sixth Zr site, Zr(6) is bonded to one N(10), one N(14), one N(3), one N(9), one O(5), and one O(6) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-55°. The Zr(6)-N(10) bond length is 2.12 Å. The Zr(6)-N(14) bond length is 2.18 Å. The Zr(6)-N(3) bond length is 2.17 Å. The Zr(6)-N(9) bond length is 2.11 Å. The Zr(6)-O(5) bond length is 2.27 Å. The Zr(6)-O(6) bond length is 2.28 Å. In the seventh Zr site, Zr(7) is bonded to one N(10), one N(12), one N(15), one N(5), one O(3), and one O(8) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-56°. The Zr(7)-N(10) bond length is 2.17 Å. The Zr(7)-N(12) bond length is 2.25 Å. The Zr(7)-N(15) bond length is 2.16 Å. The Zr(7)-N(5) bond length is 2.15 Å. The Zr(7)-O(3) bond length is 2.21 Å. The Zr(7)-O(8) bond length is 2.17 Å. In the eighth Zr site, Zr(8) is bonded to one N(12), one N(15), one N(3), one N(8), one O(1), and one O(6) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(12)N5O octahedra, a cornercorner with one Zr(15)N5O octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, and an edgeedge with one Zr(7)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. The Zr(8)-N(12) bond length is 2.16 Å. The Zr(8)-N(15) bond length is 2.12 Å. The Zr(8)-N(3) bond length is 2.23 Å. The Zr(8)-N(8) bond length is 2.13 Å. The Zr(8)-O(1) bond length is 2.27 Å. The Zr(8)-O(6) bond length is 2.25 Å. In the ninth Zr site, Zr(9) is bonded to one N(10), one N(11), one N(4), one N(6), one O(3), and one O(7) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The Zr(9)-N(10) bond length is 2.16 Å. The Zr(9)-N(11) bond length is 2.13 Å. The Zr(9)-N(4) bond length is 2.21 Å. The Zr(9)-N(6) bond length is 2.10 Å. The Zr(9)-O(3) bond length is 2.24 Å. The Zr(9)-O(7) bond length is 2.27 Å. In the tenth Zr site, Zr(10) is bonded to one N(13), one N(5), one N(7), one N(9), one O(2), and one O(4) atom to form ZrN4O2 octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 54-57°. The Zr(10)-N(13) bond length is 2.11 Å. The Zr(10)-N(5) bond length is 2.19 Å. The Zr(10)-N(7) bond length is 2.19 Å. The Zr(10)-N(9) bond length is 2.11 Å. The Zr(10)-O(2) bond length is 2.27 Å. The Zr(10)-O(4) bond length is 2.26 Å. In the eleventh Zr site, Zr(11) is bonded to one N(11), one N(3), one N(4), one N(7), one O(1), and one O(5) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(12)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-55°. The Zr(11)-N(11) bond length is 2.18 Å. The Zr(11)-N(3) bond length is 2.26 Å. The Zr(11)-N(4) bond length is 2.13 Å. The Zr(11)-N(7) bond length is 2.14 Å. The Zr(11)-O(1) bond length is 2.22 Å. The Zr(11)-O(5) bond length is 2.19 Å. In the twelfth Zr site, Zr(12) is bonded to one N(11), one N(15), one N(16), one N(6), one N(7), and one O(2) atom to form distorted ZrN5O octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(7)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(16)N5O octahedra, an edgeedge with one Zr(2)N3O3 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(11)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Zr(12)-N(11) bond length is 2.15 Å. The Zr(12)-N(15) bond length is 2.16 Å. The Zr(12)-N(16) bond length is 2.16 Å. The Zr(12)-N(6) bond length is 2.27 Å. The Zr(12)-N(7) bond length is 2.25 Å. The Zr(12)-O(2) bond length is 2.23 Å. In the thirteenth Zr site, Zr(13) is bonded to one N(12), one N(2), one N(4), one N(8), one O(4), and one O(8) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(14)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(15)N5O octahedra, an edgeedge with one Zr(4)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(3)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-57°. The Zr(13)-N(12) bond length is 2.13 Å. The Zr(13)-N(2) bond length is 2.18 Å. The Zr(13)-N(4) bond length is 2.15 Å. The Zr(13)-N(8) bond length is 2.26 Å. The Zr(13)-O(4) bond length is 2.13 Å. The Zr(13)-O(8) bond length is 2.28 Å. In the fourteenth Zr site, Zr(14) is bonded to one N(15), one N(2), one N(7), one N(9), one O(3), and one O(6) atom to form distorted ZrN4O2 octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(1)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The Zr(14)-N(15) bond length is 2.22 Å. The Zr(14)-N(2) bond length is 2.14 Å. The Zr(14)-N(7) bond length is 2.12 Å. The Zr(14)-N(9) bond length is 2.15 Å. The Zr(14)-O(3) bond length is 2.23 Å. The Zr(14)-O(6) bond length is 2.26 Å. In the fifteenth Zr site, Zr(15) is bonded to one N(10), one N(12), one N(13), one N(16), one N(6), and one O(5) atom to form distorted ZrN5O octahedra that share a cornercorner with one Zr(2)N3O3 octahedra, a cornercorner with one Zr(5)N3O3 octahedra, a cornercorner with one Zr(10)N4O2 octahedra, a cornercorner with one Zr(11)N4O2 octahedra, a cornercorner with one Zr(13)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(6)N4O2 octahedra, an edgeedge with one Zr(7)N4O2 octahedra, an edgeedge with one Zr(9)N4O2 octahedra, an edgeedge with one Zr(12)N5O octahedra, and an edgeedge with one Zr(16)N5O octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The Zr(15)-N(10) bond length is 2.23 Å. The Zr(15)-N(12) bond length is 2.16 Å. The Zr(15)-N(13) bond length is 2.18 Å. The Zr(15)-N(16) bond length is 2.24 Å. The Zr(15)-N(6) bond length is 2.14 Å. The Zr(15)-O(5) bond length is 2.25 Å. In the sixteenth Zr site, Zr(16) is bonded to one N(13), one N(16), one N(2), one N(8), one N(9), and one O(7) atom to form distorted ZrN5O octahedra that share a cornercorner with one Zr(4)N3O3 octahedra, a cornercorner with one Zr(3)N4O2 octahedra, a cornercorner with one Zr(6)N4O2 octahedra, a cornercorner with one Zr(8)N4O2 octahedra, a cornercorner with one Zr(9)N4O2 octahedra, a cornercorner with one Zr(12)N5O octahedra, an edgeedge with one Zr(5)N3O3 octahedra, an edgeedge with one Zr(1)N4O2 octahedra, an edgeedge with one Zr(10)N4O2 octahedra, an edgeedge with one Zr(13)N4O2 octahedra, an edgeedge with one Zr(14)N4O2 octahedra, and an edgeedge with one Zr(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Zr(16)-N(13) bond length is 2.28 Å. The Zr(16)-N(16) bond length is 2.16 Å. The Zr(16)-N(2) bond length is 2.19 Å. The Zr(16)-N(8) bond length is 2.13 Å. The Zr(16)-N(9) bond length is 2.21 Å. The Zr(16)-O(7) bond length is 2.25 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), one Zr(2), one Zr(4), and one Zr(5) atom to form distorted NZr4 trigonal pyramids that share a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(14)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the second N site, N(2) is bonded to one Zr(1), one Zr(13), one Zr(14), and one Zr(16) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(16)Zr4 trigonal pyramid, an edgeedge with one N(8)Zr4 trigonal pyramid, an edgeedge with one N(9)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the third N site, N(3) is bonded to one Zr(11), one Zr(4), one Zr(6), and one Zr(8) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one O(1)Zr4 trigonal pyramid, an edgeedge with one O(5)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the fourth N site, N(4) is bonded to one Zr(11), one Zr(13), one Zr(4), and one Zr(9) atom to form NZr4 tetrahedra that share a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(3)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the fifth N site, N(5) is bonded to one Zr(10), one Zr(3), one Zr(5), and one Zr(7) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, an edgeedge with one O(1)Zr4 trigonal pyramid, an edgeedge with one O(3)Zr4 trigonal pyramid, and an edgeedge with one O(4)Zr4 trigonal pyramid. In the sixth N site, N(6) is bonded to one Zr(12), one Zr(15), one Zr(2), and one Zr(9) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one N(10)Zr4 trigonal pyramid, and an edgeedge with one N(16)Zr4 trigonal pyramid. In the seventh N site, N(7) is bonded to one Zr(10), one Zr(11), one Zr(12), and one Zr(14) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, and an edgeedge with one N(9)Zr4 trigonal pyramid. In the eighth N site, N(8) is bonded to one Zr(13), one Zr(16), one Zr(3), and one Zr(8) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, an edgeedge with one N(2)Zr4 trigonal pyramid, an edgeedge with one O(1)Zr4 trigonal pyramid, and an edgeedge with one O(4)Zr4 trigonal pyramid. In the ninth N site, N(9) is bonded to one Zr(10), one Zr(14), one Zr(16), and one Zr(6) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, an edgeedge with one N(2)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the tenth N site, N(10) is bonded to one Zr(15), one Zr(6), one Zr(7), and one Zr(9) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, an edgeedge with one N(6)Zr4 trigonal pyramid, an edgeedge with one O(3)Zr4 trigonal pyramid, and an edgeedge with one O(5)Zr4 trigonal pyramid. In the eleventh N site, N(11) is bonded to one Zr(11), one Zr(12), one Zr(3), and one Zr(9) atom to form NZr4 tetrahedra that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one N(6)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, and an edgeedge with one O(1)Zr4 trigonal pyramid. In the twelfth N site, N(12) is bonded to one Zr(13), one Zr(15), one Zr(7), and one Zr(8) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one N(10)Zr4 trigonal pyramid, an edgeedge with one N(8)Zr4 trigonal pyramid, and an edgeedge with one O(8)Zr4 trigonal pyramid. In the thirteenth N site, N(13) is bonded to one Zr(10), one Zr(15), one Zr(16), and one Zr(5) atom to form NZr4 trigonal pyramids that share a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(16)Zr4 trigonal pyramid, an edgeedge with one N(5)Zr4 trigonal pyramid, and an edgeedge with one N(9)Zr4 trigonal pyramid. In the fourteenth N site, N(14) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Zr(6) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one O(4)Zr4 trigonal pyramid, an edgeedge with one O(5)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the fifteenth N site, N(15) is bonded to one Zr(12), one Zr(14), one Zr(7), and one Zr(8) atom to form NZr4 tetrahedra that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, an edgeedge with one O(3)Zr4 trigonal pyramid, and an edgeedge with one O(6)Zr4 trigonal pyramid. In the sixteenth N site, N(16) is bonded to one Zr(1), one Zr(12), one Zr(15), and one Zr(16) atom to form NZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, an edgeedge with one N(2)Zr4 trigonal pyramid, an edgeedge with one N(6)Zr4 trigonal pyramid, and an edgeedge with one O(5)Zr4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Zr(11), one Zr(3), one Zr(5), and one Zr(8) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, an edgeedge with one N(11)Zr4 tetrahedra, an edgeedge with one N(3)Zr4 trigonal pyramid, an edgeedge with one N(5)Zr4 trigonal pyramid, and an edgeedge with one N(8)Zr4 trigonal pyramid. In the second O site, O(2) is bonded to one Zr(10), one Zr(12), one Zr(2), and one Zr(4) atom to form OZr4 tetrahedra that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one N(6)Zr4 trigonal pyramid, an edgeedge with one N(7)Zr4 trigonal pyramid, and an edgeedge with one O(4)Zr4 trigonal pyramid. In the third O site, O(3) is bonded to one Zr(14), one Zr(5), one Zr(7), and one Zr(9) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, an edgeedge with one N(10)Zr4 trigonal pyramid, and an edgeedge with one N(5)Zr4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Zr(10), one Zr(13), one Zr(2), and one Zr(3) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one N(14)Zr4 trigonal pyramid, an edgeedge with one N(5)Zr4 trigonal pyramid, and an edgeedge with one N(8)Zr4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Zr(1), one Zr(11), one Zr(15), and one Zr(6) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one N(4)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(13)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(6)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(10)Zr4 trigonal pyramid, an edgeedge with one N(14)Zr4 trigonal pyramid, an edgeedge with one N(16)Zr4 trigonal pyramid, and an edgeedge with one N(3)Zr4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Zr(14), one Zr(2), one Zr(6), and one Zr(8) atom to form OZr4 trigonal pyramids that share a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(1)Zr4 trigonal pyramid, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(12)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(7)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(15)Zr4 tetrahedra, an edgeedge with one N(14)Zr4 trigonal pyramid, an edgeedge with one N(3)Zr4 trigonal pyramid, and an edgeedge with one N(9)Zr4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Zr(16), one Zr(4), one Zr(5), and one Zr(9) atom to form OZr4 tetrahedra that share a cornercorner with one N(11)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(2)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(6)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one N(9)Zr4 trigonal pyramid, a cornercorner with one O(1)Zr4 trigonal pyramid, a cornercorner with one O(8)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one N(13)Zr4 trigonal pyramid, and an edgeedge with one O(3)Zr4 trigonal pyramid. In the eighth O site, O(8) is bonded to one Zr(1), one Zr(13), one Zr(4), and one Zr(7) atom to form OZr4 trigonal pyramids that share a cornercorner with one N(15)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(7)Zr4 tetrahedra, a cornercorner with one N(10)Zr4 trigonal pyramid, a cornercorner with one N(14)Zr4 trigonal pyramid, a cornercorner with one N(16)Zr4 trigonal pyramid, a cornercorner with one N(3)Zr4 trigonal pyramid, a cornercorner with one N(5)Zr4 trigonal pyramid, a cornercorner with one N(8)Zr4 trigonal pyramid, a cornercorner with one O(3)Zr4 trigonal pyramid, a cornercorner with one O(4)Zr4 trigonal pyramid, a cornercorner with one O(5)Zr4 trigonal pyramid, an edgeedge with one N(4)Zr4 tetrahedra, an edgeedge with one N(1)Zr4 trigonal pyramid, an edgeedge with one N(12)Zr4 trigonal pyramid, and an edgeedge with one N(2)Zr4 trigonal pyramid.

[CIF] data_Zr2N2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.796 _cell_length_b 8.778 _cell_length_c 8.794 _cell_angle_alpha 109.548 _cell_angle_beta 109.417 _cell_angle_gamma 109.420 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2N2O _chemical_formula_sum 'Zr16 N16 O8' _cell_volume 522.843 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.499 0.996 0.998 1.0 Zr Zr1 1 0.957 0.248 0.218 1.0 Zr Zr2 1 0.779 0.030 0.753 1.0 Zr Zr3 1 0.709 0.469 0.252 1.0 Zr Zr4 1 0.756 0.287 0.539 1.0 Zr Zr5 1 0.751 0.779 0.031 1.0 Zr Zr6 1 0.465 0.251 0.713 1.0 Zr Zr7 1 0.010 0.999 0.510 1.0 Zr Zr8 1 0.491 0.506 0.502 1.0 Zr Zr9 1 0.998 0.505 0.989 1.0 Zr Zr10 1 0.532 0.743 0.285 1.0 Zr Zr11 1 0.254 0.719 0.466 1.0 Zr Zr12 1 0.246 0.216 0.965 1.0 Zr Zr13 1 0.215 0.955 0.243 1.0 Zr Zr14 1 0.281 0.530 0.742 1.0 Zr Zr15 1 0.045 0.762 0.792 1.0 N N16 1 0.741 0.231 0.275 1.0 N N17 1 0.278 0.016 0.049 1.0 N N18 1 0.774 0.727 0.260 1.0 N N19 1 0.457 0.465 0.228 1.0 N N20 1 0.726 0.258 0.773 1.0 N N21 1 0.226 0.451 0.462 1.0 N N22 1 0.272 0.735 0.222 1.0 N N23 1 0.983 0.952 0.725 1.0 N N24 1 0.959 0.731 0.994 1.0 N N25 1 0.544 0.534 0.772 1.0 N N26 1 0.533 0.772 0.542 1.0 N N27 1 0.228 0.272 0.743 1.0 N N28 1 0.029 0.486 0.757 1.0 N N29 1 0.731 0.989 0.959 1.0 N N30 1 0.239 0.969 0.508 1.0 N N31 1 0.266 0.776 0.730 1.0 O O32 1 0.761 0.035 0.485 1.0 O O33 1 0.964 0.506 0.234 1.0 O O34 1 0.470 0.231 0.458 1.0 O O35 1 0.047 0.275 0.016 1.0 O O36 1 0.489 0.765 0.036 1.0 O O37 1 0.012 0.049 0.276 1.0 O O38 1 0.770 0.542 0.532 1.0 O O39 1 0.513 0.240 0.967 1.0 [/CIF]

Rb3Al2(PO4)3

Cmc2_1

orthorhombic

Rb3Al2(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. In the second Rb site, Rb(2) is bonded to one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted RbO7 pentagonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, an edgeedge with one P(2)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. Al(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form AlO4 tetrahedra that share corners with two equivalent Rb(2)O7 pentagonal bipyramids, a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Al(1)O4 tetrahedra and an edgeedge with one Rb(2)O7 pentagonal bipyramid. In the second P site, P(2) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Rb(2)O7 pentagonal bipyramid, corners with two equivalent Al(1)O4 tetrahedra, and an edgeedge with one Rb(2)O7 pentagonal bipyramid. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Rb(2), one Al(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Al(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Al(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one P(2) atom.

Rb3Al2(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms. The Rb(1)-O(1) bond length is 3.30 Å. The Rb(1)-O(4) bond length is 3.04 Å. The Rb(1)-O(6) bond length is 3.21 Å. Both Rb(1)-O(2) bond lengths are 2.94 Å. There is one shorter (3.07 Å) and one longer (3.53 Å) Rb(1)-O(5) bond length. There is one shorter (2.94 Å) and one longer (3.23 Å) Rb(1)-O(7) bond length. In the second Rb site, Rb(2) is bonded to one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted RbO7 pentagonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, corners with four equivalent Al(1)O4 tetrahedra, an edgeedge with one P(2)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. The Rb(2)-O(6) bond length is 3.05 Å. Both Rb(2)-O(1) bond lengths are 3.23 Å. Both Rb(2)-O(2) bond lengths are 3.00 Å. Both Rb(2)-O(3) bond lengths are 3.19 Å. Al(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form AlO4 tetrahedra that share corners with two equivalent Rb(2)O7 pentagonal bipyramids, a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.76 Å. The Al(1)-O(3) bond length is 1.74 Å. The Al(1)-O(4) bond length is 1.76 Å. The Al(1)-O(5) bond length is 1.77 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Al(1)O4 tetrahedra and an edgeedge with one Rb(2)O7 pentagonal bipyramid. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(6), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Rb(2)O7 pentagonal bipyramid, corners with two equivalent Al(1)O4 tetrahedra, and an edgeedge with one Rb(2)O7 pentagonal bipyramid. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.52 Å. Both P(2)-O(1) bond lengths are 1.60 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Rb(2), one Al(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Al(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Al(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one P(2) atom.

[CIF] data_Rb3Al2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.733 _cell_length_b 9.733 _cell_length_c 8.957 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 126.391 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Al2(PO4)3 _chemical_formula_sum 'Rb6 Al4 P6 O24' _cell_volume 683.027 _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 0.162 0.932 0.474 1.0 Rb Rb1 1 0.068 0.838 0.974 1.0 Rb Rb2 1 0.357 0.357 0.178 1.0 Rb Rb3 1 0.932 0.162 0.474 1.0 Rb Rb4 1 0.838 0.068 0.974 1.0 Rb Rb5 1 0.643 0.643 0.678 1.0 Al Al6 1 0.179 0.514 0.819 1.0 Al Al7 1 0.486 0.821 0.319 1.0 Al Al8 1 0.821 0.486 0.319 1.0 Al Al9 1 0.514 0.179 0.819 1.0 P P10 1 0.466 0.876 0.659 1.0 P P11 1 0.766 0.766 0.253 1.0 P P12 1 0.234 0.234 0.753 1.0 P P13 1 0.534 0.124 0.159 1.0 P P14 1 0.876 0.466 0.659 1.0 P P15 1 0.124 0.534 0.159 1.0 O O16 1 0.633 0.775 0.350 1.0 O O17 1 0.652 0.956 0.688 1.0 O O18 1 0.306 0.649 0.229 1.0 O O19 1 0.148 0.581 0.990 1.0 O O20 1 0.593 0.016 0.220 1.0 O O21 1 0.016 0.593 0.220 1.0 O O22 1 0.367 0.225 0.850 1.0 O O23 1 0.305 0.305 0.598 1.0 O O24 1 0.225 0.367 0.850 1.0 O O25 1 0.775 0.633 0.350 1.0 O O26 1 0.852 0.419 0.490 1.0 O O27 1 0.694 0.351 0.729 1.0 O O28 1 0.044 0.348 0.188 1.0 O O29 1 0.061 0.061 0.756 1.0 O O30 1 0.649 0.306 0.229 1.0 O O31 1 0.695 0.695 0.098 1.0 O O32 1 0.407 0.984 0.720 1.0 O O33 1 0.939 0.939 0.256 1.0 O O34 1 0.984 0.407 0.720 1.0 O O35 1 0.581 0.148 0.990 1.0 O O36 1 0.419 0.852 0.490 1.0 O O37 1 0.956 0.652 0.688 1.0 O O38 1 0.348 0.044 0.188 1.0 O O39 1 0.351 0.694 0.729 1.0 [/CIF]

BaSiC

Pnma

orthorhombic

BaSiC crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Si(1), one C(2), and three equivalent C(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to six equivalent Si(1) and three equivalent C(2) atoms. Si(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one Si(1), one C(1), and one C(2) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(1), two equivalent Si(1), and one C(2) atom. In the second C site, C(2) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ba(2), two equivalent Si(1), and one C(1) atom.

BaSiC crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Si(1), one C(2), and three equivalent C(1) atoms. There are two shorter (3.30 Å) and two longer (3.34 Å) Ba(1)-Si(1) bond lengths. The Ba(1)-C(2) bond length is 3.11 Å. There is one shorter (2.74 Å) and two longer (3.57 Å) Ba(1)-C(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to six equivalent Si(1) and three equivalent C(2) atoms. There are a spread of Ba(2)-Si(1) bond distances ranging from 3.33-3.56 Å. There is one shorter (2.94 Å) and two longer (3.33 Å) Ba(2)-C(2) bond lengths. Si(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one Si(1), one C(1), and one C(2) atom. The Si(1)-Si(1) bond length is 2.35 Å. The Si(1)-C(1) bond length is 2.01 Å. The Si(1)-C(2) bond length is 2.01 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(1), two equivalent Si(1), and one C(2) atom. The C(1)-C(2) bond length is 1.45 Å. In the second C site, C(2) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ba(2), two equivalent Si(1), and one C(1) atom.

[CIF] data_BaSiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.120 _cell_length_b 8.907 _cell_length_c 11.419 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSiC _chemical_formula_sum 'Ba8 Si8 C8' _cell_volume 622.394 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.975 0.345 1.0 Ba Ba1 1 0.250 0.475 0.155 1.0 Ba Ba2 1 0.750 0.025 0.655 1.0 Ba Ba3 1 0.750 0.525 0.845 1.0 Ba Ba4 1 0.250 0.882 0.924 1.0 Ba Ba5 1 0.250 0.382 0.576 1.0 Ba Ba6 1 0.750 0.118 0.076 1.0 Ba Ba7 1 0.750 0.618 0.424 1.0 Si Si8 1 0.058 0.215 0.840 1.0 Si Si9 1 0.442 0.715 0.660 1.0 Si Si10 1 0.558 0.785 0.160 1.0 Si Si11 1 0.942 0.285 0.340 1.0 Si Si12 1 0.942 0.785 0.160 1.0 Si Si13 1 0.558 0.285 0.340 1.0 Si Si14 1 0.442 0.215 0.840 1.0 Si Si15 1 0.058 0.715 0.660 1.0 C C16 1 0.250 0.354 0.934 1.0 C C17 1 0.250 0.854 0.566 1.0 C C18 1 0.750 0.646 0.066 1.0 C C19 1 0.750 0.146 0.434 1.0 C C20 1 0.250 0.204 0.983 1.0 C C21 1 0.250 0.704 0.517 1.0 C C22 1 0.750 0.796 0.017 1.0 C C23 1 0.750 0.296 0.483 1.0 [/CIF]

Ho14(PbS8)3

P1

triclinic

Ho14(PbS8)3 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(16), one S(2), one S(23), and one S(5) atom. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to one S(1), one S(11), one S(14), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the third Ho site, Ho(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(19), one S(21), one S(3), one S(4), one S(6), and one S(9) atom. In the fourth Ho site, Ho(4) is bonded in a 8-coordinate geometry to one S(1), one S(14), one S(16), one S(2), one S(23), one S(3), one S(5), and one S(6) atom. In the fifth Ho site, Ho(5) is bonded in a 8-coordinate geometry to one S(10), one S(12), one S(19), one S(20), one S(21), one S(7), one S(8), and one S(9) atom. In the sixth Ho site, Ho(6) is bonded in a 8-coordinate geometry to one S(12), one S(17), one S(18), one S(20), one S(22), one S(24), one S(7), and one S(8) atom. In the seventh Ho site, Ho(7) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(11), one S(14), one S(3), one S(4), one S(6), and one S(9) atom. In the eighth Ho site, Ho(8) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(12), one S(19), one S(21), one S(4), one S(7), and one S(9) atom. In the ninth Ho site, Ho(9) is bonded in a 8-coordinate geometry to one S(1), one S(14), one S(15), one S(16), one S(2), one S(23), one S(5), and one S(6) atom. In the tenth Ho site, Ho(10) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(16), one S(17), one S(18), one S(22), one S(23), and one S(24) atom. In the eleventh Ho site, Ho(11) is bonded in a 8-coordinate geometry to one S(12), one S(17), one S(18), one S(19), one S(20), one S(21), one S(7), and one S(8) atom. In the twelfth Ho site, Ho(12) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(17), one S(18), one S(20), one S(22), one S(24), and one S(8) atom. In the thirteenth Ho site, Ho(13) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(12), one S(19), one S(21), one S(3), one S(4), and one S(9) atom. In the fourteenth Ho site, Ho(14) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(16), one S(2), one S(22), one S(23), one S(24), and one S(5) atom. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 8-coordinate geometry to one S(10), one S(12), one S(17), one S(19), one S(20), one S(21), one S(7), and one S(8) atom. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(16), one S(18), one S(2), one S(22), one S(23), and one S(24) atom. In the third Pb site, Pb(3) is bonded in a 8-coordinate geometry to one S(13), one S(17), one S(18), one S(20), one S(22), one S(24), one S(7), and one S(8) atom. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded to one Ho(1), one Ho(2), one Ho(4), one Ho(7), and one Ho(9) atom to form distorted SHo5 trigonal bipyramids that share a cornercorner with one S(10)Ho5Pb octahedra, a cornercorner with one S(16)Ho5Pb octahedra, a cornercorner with one S(2)Ho5Pb octahedra, a cornercorner with one S(3)Ho5 square pyramid, a cornercorner with one S(9)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(5)Ho5 square pyramids, an edgeedge with one S(16)Ho5Pb octahedra, an edgeedge with one S(14)Ho5 square pyramid, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(5)Ho5 square pyramid, edges with two equivalent S(6)Ho5 square pyramids, an edgeedge with one S(11)Ho5 trigonal bipyramid, a faceface with one S(2)Ho5Pb octahedra, and a faceface with one S(14)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 42-52°. In the second S site, S(2) is bonded to one Ho(1), one Ho(14), one Ho(2), one Ho(4), one Ho(9), and one Pb(2) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(16)Ho5Pb octahedra, a cornercorner with one S(4)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(3)Ho5 square pyramids, corners with two equivalent S(5)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, a cornercorner with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(16)Ho5Pb octahedra, an edgeedge with one S(14)Ho5 square pyramid, a faceface with one S(5)Ho5 square pyramid, a faceface with one S(6)Ho5 square pyramid, and a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the third S site, S(3) is bonded to one Ho(13), one Ho(2), one Ho(3), one Ho(4), and one Ho(7) atom to form SHo5 square pyramids that share a cornercorner with one S(16)Ho5Pb octahedra, corners with two equivalent S(2)Ho5Pb octahedra, corners with two equivalent S(21)Ho5Pb octahedra, a cornercorner with one S(9)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, an edgeedge with one S(4)Ho5 square pyramid, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, edges with two equivalent S(11)Ho5 trigonal bipyramids, a faceface with one S(10)Ho5Pb octahedra, and a faceface with one S(14)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the fourth S site, S(4) is bonded to one Ho(13), one Ho(2), one Ho(3), one Ho(7), and one Ho(8) atom to form distorted SHo5 square pyramids that share a cornercorner with one S(2)Ho5Pb octahedra, corners with two equivalent S(10)Ho5Pb octahedra, a cornercorner with one S(5)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(3)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, corners with two equivalent S(1)Ho5 trigonal bipyramids, an edgeedge with one S(10)Ho5Pb octahedra, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, a faceface with one S(21)Ho5Pb octahedra, a faceface with one S(6)Ho5 square pyramid, and a faceface with one S(11)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-46°. In the fifth S site, S(5) is bonded to one Ho(1), one Ho(14), one Ho(2), one Ho(4), and one Ho(9) atom to form distorted SHo5 square pyramids that share corners with two equivalent S(16)Ho5Pb octahedra, corners with two equivalent S(2)Ho5Pb octahedra, a cornercorner with one S(4)Ho5 square pyramid, a cornercorner with one S(6)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, a cornercorner with one S(11)Ho5 trigonal bipyramid, corners with two equivalent S(1)Ho5 trigonal bipyramids, an edgeedge with one S(16)Ho5Pb octahedra, an edgeedge with one S(14)Ho5 square pyramid, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, and a faceface with one S(2)Ho5Pb octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the sixth S site, S(6) is bonded to one Ho(2), one Ho(3), one Ho(4), one Ho(7), and one Ho(9) atom to form SHo5 square pyramids that share a cornercorner with one S(21)Ho5Pb octahedra, corners with two equivalent S(10)Ho5Pb octahedra, corners with two equivalent S(16)Ho5Pb octahedra, a cornercorner with one S(5)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(3)Ho5 square pyramids, a cornercorner with one S(11)Ho5 trigonal bipyramid, an edgeedge with one S(14)Ho5 square pyramid, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(1)Ho5 trigonal bipyramids, a faceface with one S(2)Ho5Pb octahedra, and a faceface with one S(4)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(5), one Ho(6), one Ho(8), one Pb(1), and one Pb(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(12), one Ho(5), one Ho(6), one Pb(1), and one Pb(3) atom. In the ninth S site, S(9) is bonded to one Ho(13), one Ho(3), one Ho(5), one Ho(7), and one Ho(8) atom to form distorted SHo5 square pyramids that share corners with two equivalent S(10)Ho5Pb octahedra, corners with two equivalent S(21)Ho5Pb octahedra, a cornercorner with one S(14)Ho5 square pyramid, a cornercorner with one S(3)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, corners with two equivalent S(11)Ho5 trigonal bipyramids, an edgeedge with one S(21)Ho5Pb octahedra, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(4)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, and a faceface with one S(10)Ho5Pb octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the tenth S site, S(10) is bonded to one Ho(13), one Ho(3), one Ho(5), one Ho(7), one Ho(8), and one Pb(1) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(21)Ho5Pb octahedra, a cornercorner with one S(14)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, a cornercorner with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(21)Ho5Pb octahedra, an edgeedge with one S(4)Ho5 square pyramid, a faceface with one S(3)Ho5 square pyramid, a faceface with one S(9)Ho5 square pyramid, and a faceface with one S(11)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the eleventh S site, S(11) is bonded to one Ho(13), one Ho(2), one Ho(3), one Ho(7), and one Ho(8) atom to form distorted SHo5 trigonal bipyramids that share a cornercorner with one S(10)Ho5Pb octahedra, a cornercorner with one S(2)Ho5Pb octahedra, a cornercorner with one S(21)Ho5Pb octahedra, a cornercorner with one S(5)Ho5 square pyramid, a cornercorner with one S(6)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, an edgeedge with one S(21)Ho5Pb octahedra, an edgeedge with one S(4)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, edges with two equivalent S(3)Ho5 square pyramids, an edgeedge with one S(1)Ho5 trigonal bipyramid, a faceface with one S(10)Ho5Pb octahedra, and a faceface with one S(4)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 43-52°. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(13), one Ho(5), one Ho(6), one Ho(8), and one Pb(1) atom. In the thirteenth S site, S(13) is bonded in a 6-coordinate geometry to one Ho(1), one Ho(10), one Ho(12), one Ho(14), one Pb(2), and one Pb(3) atom. In the fourteenth S site, S(14) is bonded to one Ho(1), one Ho(2), one Ho(4), one Ho(7), and one Ho(9) atom to form distorted SHo5 square pyramids that share a cornercorner with one S(10)Ho5Pb octahedra, corners with two equivalent S(2)Ho5Pb octahedra, a cornercorner with one S(9)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(5)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, corners with two equivalent S(11)Ho5 trigonal bipyramids, an edgeedge with one S(2)Ho5Pb octahedra, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, a faceface with one S(16)Ho5Pb octahedra, a faceface with one S(3)Ho5 square pyramid, and a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-46°. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Ho(1), one Ho(10), one Ho(12), one Ho(14), one Ho(9), and one Pb(2) atom. In the sixteenth S site, S(16) is bonded to one Ho(1), one Ho(10), one Ho(14), one Ho(4), one Ho(9), and one Pb(2) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(2)Ho5Pb octahedra, a cornercorner with one S(3)Ho5 square pyramid, corners with two equivalent S(5)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, edges with two equivalent S(2)Ho5Pb octahedra, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, and a faceface with one S(14)Ho5 square pyramid. The corner-sharing octahedral tilt angles are 44°. In the seventeenth S site, S(17) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(11), one Ho(12), one Ho(6), one Pb(1), and one Pb(3) atom. In the eighteenth S site, S(18) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(11), one Ho(12), one Ho(6), one Pb(2), and one Pb(3) atom. In the nineteenth S site, S(19) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(13), one Ho(3), one Ho(5), one Ho(8), and one Pb(1) atom. In the twentieth S site, S(20) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(12), one Ho(5), one Ho(6), one Pb(1), and one Pb(3) atom. In the twenty-first S site, S(21) is bonded to one Ho(11), one Ho(13), one Ho(3), one Ho(5), one Ho(8), and one Pb(1) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(10)Ho5Pb octahedra, a cornercorner with one S(6)Ho5 square pyramid, corners with two equivalent S(3)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, a cornercorner with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(10)Ho5Pb octahedra, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, and a faceface with one S(4)Ho5 square pyramid. The corner-sharing octahedral tilt angles are 44°. In the twenty-second S site, S(22) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(12), one Ho(14), one Ho(6), one Pb(2), and one Pb(3) atom. In the twenty-third S site, S(23) is bonded in a 6-coordinate geometry to one Ho(1), one Ho(10), one Ho(14), one Ho(4), one Ho(9), and one Pb(2) atom. In the twenty-fourth S site, S(24) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(12), one Ho(14), one Ho(6), one Pb(2), and one Pb(3) atom.

Ho14(PbS8)3 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(16), one S(2), one S(23), and one S(5) atom. The Ho(1)-S(1) bond length is 2.91 Å. The Ho(1)-S(13) bond length is 3.08 Å. The Ho(1)-S(14) bond length is 2.73 Å. The Ho(1)-S(15) bond length is 2.88 Å. The Ho(1)-S(16) bond length is 3.04 Å. The Ho(1)-S(2) bond length is 2.78 Å. The Ho(1)-S(23) bond length is 2.72 Å. The Ho(1)-S(5) bond length is 2.89 Å. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to one S(1), one S(11), one S(14), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. The Ho(2)-S(1) bond length is 3.18 Å. The Ho(2)-S(11) bond length is 2.85 Å. The Ho(2)-S(14) bond length is 2.76 Å. The Ho(2)-S(2) bond length is 3.00 Å. The Ho(2)-S(3) bond length is 2.96 Å. The Ho(2)-S(4) bond length is 2.90 Å. The Ho(2)-S(5) bond length is 2.79 Å. The Ho(2)-S(6) bond length is 2.76 Å. In the third Ho site, Ho(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(19), one S(21), one S(3), one S(4), one S(6), and one S(9) atom. The Ho(3)-S(10) bond length is 3.15 Å. The Ho(3)-S(11) bond length is 2.73 Å. The Ho(3)-S(19) bond length is 3.04 Å. The Ho(3)-S(21) bond length is 2.80 Å. The Ho(3)-S(3) bond length is 2.77 Å. The Ho(3)-S(4) bond length is 2.93 Å. The Ho(3)-S(6) bond length is 2.92 Å. The Ho(3)-S(9) bond length is 2.73 Å. In the fourth Ho site, Ho(4) is bonded in a 8-coordinate geometry to one S(1), one S(14), one S(16), one S(2), one S(23), one S(3), one S(5), and one S(6) atom. The Ho(4)-S(1) bond length is 2.73 Å. The Ho(4)-S(14) bond length is 2.93 Å. The Ho(4)-S(16) bond length is 2.80 Å. The Ho(4)-S(2) bond length is 3.15 Å. The Ho(4)-S(23) bond length is 3.04 Å. The Ho(4)-S(3) bond length is 2.92 Å. The Ho(4)-S(5) bond length is 2.73 Å. The Ho(4)-S(6) bond length is 2.77 Å. In the fifth Ho site, Ho(5) is bonded in a 8-coordinate geometry to one S(10), one S(12), one S(19), one S(20), one S(21), one S(7), one S(8), and one S(9) atom. The Ho(5)-S(10) bond length is 2.70 Å. The Ho(5)-S(12) bond length is 2.73 Å. The Ho(5)-S(19) bond length is 3.12 Å. The Ho(5)-S(20) bond length is 2.83 Å. The Ho(5)-S(21) bond length is 2.73 Å. The Ho(5)-S(7) bond length is 3.08 Å. The Ho(5)-S(8) bond length is 3.09 Å. The Ho(5)-S(9) bond length is 2.89 Å. In the sixth Ho site, Ho(6) is bonded in a 8-coordinate geometry to one S(12), one S(17), one S(18), one S(20), one S(22), one S(24), one S(7), and one S(8) atom. The Ho(6)-S(12) bond length is 3.24 Å. The Ho(6)-S(17) bond length is 2.72 Å. The Ho(6)-S(18) bond length is 3.05 Å. The Ho(6)-S(20) bond length is 2.74 Å. The Ho(6)-S(22) bond length is 3.09 Å. The Ho(6)-S(24) bond length is 2.78 Å. The Ho(6)-S(7) bond length is 2.80 Å. The Ho(6)-S(8) bond length is 2.96 Å. In the seventh Ho site, Ho(7) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(11), one S(14), one S(3), one S(4), one S(6), and one S(9) atom. The Ho(7)-S(1) bond length is 2.85 Å. The Ho(7)-S(10) bond length is 3.00 Å. The Ho(7)-S(11) bond length is 3.18 Å. The Ho(7)-S(14) bond length is 2.90 Å. The Ho(7)-S(3) bond length is 2.76 Å. The Ho(7)-S(4) bond length is 2.76 Å. The Ho(7)-S(6) bond length is 2.96 Å. The Ho(7)-S(9) bond length is 2.79 Å. In the eighth Ho site, Ho(8) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(12), one S(19), one S(21), one S(4), one S(7), and one S(9) atom. The Ho(8)-S(10) bond length is 2.81 Å. The Ho(8)-S(11) bond length is 2.83 Å. The Ho(8)-S(12) bond length is 2.85 Å. The Ho(8)-S(19) bond length is 2.73 Å. The Ho(8)-S(21) bond length is 3.14 Å. The Ho(8)-S(4) bond length is 2.74 Å. The Ho(8)-S(7) bond length is 3.16 Å. The Ho(8)-S(9) bond length is 2.80 Å. In the ninth Ho site, Ho(9) is bonded in a 8-coordinate geometry to one S(1), one S(14), one S(15), one S(16), one S(2), one S(23), one S(5), and one S(6) atom. The Ho(9)-S(1) bond length is 2.72 Å. The Ho(9)-S(14) bond length is 3.02 Å. The Ho(9)-S(15) bond length is 2.67 Å. The Ho(9)-S(16) bond length is 3.03 Å. The Ho(9)-S(2) bond length is 3.01 Å. The Ho(9)-S(23) bond length is 2.79 Å. The Ho(9)-S(5) bond length is 2.95 Å. The Ho(9)-S(6) bond length is 2.82 Å. In the tenth Ho site, Ho(10) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(16), one S(17), one S(18), one S(22), one S(23), and one S(24) atom. The Ho(10)-S(13) bond length is 2.75 Å. The Ho(10)-S(15) bond length is 3.00 Å. The Ho(10)-S(16) bond length is 3.01 Å. The Ho(10)-S(17) bond length is 3.03 Å. The Ho(10)-S(18) bond length is 2.75 Å. The Ho(10)-S(22) bond length is 3.01 Å. The Ho(10)-S(23) bond length is 2.87 Å. The Ho(10)-S(24) bond length is 2.70 Å. In the eleventh Ho site, Ho(11) is bonded in a 8-coordinate geometry to one S(12), one S(17), one S(18), one S(19), one S(20), one S(21), one S(7), and one S(8) atom. The Ho(11)-S(12) bond length is 3.00 Å. The Ho(11)-S(17) bond length is 2.75 Å. The Ho(11)-S(18) bond length is 3.03 Å. The Ho(11)-S(19) bond length is 2.87 Å. The Ho(11)-S(20) bond length is 3.01 Å. The Ho(11)-S(21) bond length is 3.01 Å. The Ho(11)-S(7) bond length is 2.75 Å. The Ho(11)-S(8) bond length is 2.70 Å. In the twelfth Ho site, Ho(12) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(17), one S(18), one S(20), one S(22), one S(24), and one S(8) atom. The Ho(12)-S(13) bond length is 2.80 Å. The Ho(12)-S(15) bond length is 3.24 Å. The Ho(12)-S(17) bond length is 3.05 Å. The Ho(12)-S(18) bond length is 2.72 Å. The Ho(12)-S(20) bond length is 3.09 Å. The Ho(12)-S(22) bond length is 2.74 Å. The Ho(12)-S(24) bond length is 2.96 Å. The Ho(12)-S(8) bond length is 2.78 Å. In the thirteenth Ho site, Ho(13) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(12), one S(19), one S(21), one S(3), one S(4), and one S(9) atom. The Ho(13)-S(10) bond length is 3.01 Å. The Ho(13)-S(11) bond length is 2.72 Å. The Ho(13)-S(12) bond length is 2.67 Å. The Ho(13)-S(19) bond length is 2.79 Å. The Ho(13)-S(21) bond length is 3.03 Å. The Ho(13)-S(3) bond length is 2.82 Å. The Ho(13)-S(4) bond length is 3.02 Å. The Ho(13)-S(9) bond length is 2.95 Å. In the fourteenth Ho site, Ho(14) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(16), one S(2), one S(22), one S(23), one S(24), and one S(5) atom. The Ho(14)-S(13) bond length is 3.08 Å. The Ho(14)-S(15) bond length is 2.73 Å. The Ho(14)-S(16) bond length is 2.73 Å. The Ho(14)-S(2) bond length is 2.70 Å. The Ho(14)-S(22) bond length is 2.83 Å. The Ho(14)-S(23) bond length is 3.12 Å. The Ho(14)-S(24) bond length is 3.09 Å. The Ho(14)-S(5) bond length is 2.89 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 8-coordinate geometry to one S(10), one S(12), one S(17), one S(19), one S(20), one S(21), one S(7), and one S(8) atom. The Pb(1)-S(10) bond length is 2.88 Å. The Pb(1)-S(12) bond length is 3.14 Å. The Pb(1)-S(17) bond length is 2.91 Å. The Pb(1)-S(19) bond length is 3.13 Å. The Pb(1)-S(20) bond length is 3.06 Å. The Pb(1)-S(21) bond length is 2.84 Å. The Pb(1)-S(7) bond length is 3.02 Å. The Pb(1)-S(8) bond length is 2.92 Å. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to one S(13), one S(15), one S(16), one S(18), one S(2), one S(22), one S(23), and one S(24) atom. The Pb(2)-S(13) bond length is 3.02 Å. The Pb(2)-S(15) bond length is 3.14 Å. The Pb(2)-S(16) bond length is 2.84 Å. The Pb(2)-S(18) bond length is 2.91 Å. The Pb(2)-S(2) bond length is 2.88 Å. The Pb(2)-S(22) bond length is 3.06 Å. The Pb(2)-S(23) bond length is 3.13 Å. The Pb(2)-S(24) bond length is 2.92 Å. In the third Pb site, Pb(3) is bonded in a 8-coordinate geometry to one S(13), one S(17), one S(18), one S(20), one S(22), one S(24), one S(7), and one S(8) atom. The Pb(3)-S(13) bond length is 2.96 Å. The Pb(3)-S(17) bond length is 3.08 Å. The Pb(3)-S(18) bond length is 3.08 Å. The Pb(3)-S(20) bond length is 2.92 Å. The Pb(3)-S(22) bond length is 2.92 Å. The Pb(3)-S(24) bond length is 3.08 Å. The Pb(3)-S(7) bond length is 2.96 Å. The Pb(3)-S(8) bond length is 3.08 Å. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded to one Ho(1), one Ho(2), one Ho(4), one Ho(7), and one Ho(9) atom to form distorted SHo5 trigonal bipyramids that share a cornercorner with one S(10)Ho5Pb octahedra, a cornercorner with one S(16)Ho5Pb octahedra, a cornercorner with one S(2)Ho5Pb octahedra, a cornercorner with one S(3)Ho5 square pyramid, a cornercorner with one S(9)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(5)Ho5 square pyramids, an edgeedge with one S(16)Ho5Pb octahedra, an edgeedge with one S(14)Ho5 square pyramid, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(5)Ho5 square pyramid, edges with two equivalent S(6)Ho5 square pyramids, an edgeedge with one S(11)Ho5 trigonal bipyramid, a faceface with one S(2)Ho5Pb octahedra, and a faceface with one S(14)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 42-52°. In the second S site, S(2) is bonded to one Ho(1), one Ho(14), one Ho(2), one Ho(4), one Ho(9), and one Pb(2) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(16)Ho5Pb octahedra, a cornercorner with one S(4)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(3)Ho5 square pyramids, corners with two equivalent S(5)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, a cornercorner with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(16)Ho5Pb octahedra, an edgeedge with one S(14)Ho5 square pyramid, a faceface with one S(5)Ho5 square pyramid, a faceface with one S(6)Ho5 square pyramid, and a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the third S site, S(3) is bonded to one Ho(13), one Ho(2), one Ho(3), one Ho(4), and one Ho(7) atom to form SHo5 square pyramids that share a cornercorner with one S(16)Ho5Pb octahedra, corners with two equivalent S(2)Ho5Pb octahedra, corners with two equivalent S(21)Ho5Pb octahedra, a cornercorner with one S(9)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, an edgeedge with one S(4)Ho5 square pyramid, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, edges with two equivalent S(11)Ho5 trigonal bipyramids, a faceface with one S(10)Ho5Pb octahedra, and a faceface with one S(14)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the fourth S site, S(4) is bonded to one Ho(13), one Ho(2), one Ho(3), one Ho(7), and one Ho(8) atom to form distorted SHo5 square pyramids that share a cornercorner with one S(2)Ho5Pb octahedra, corners with two equivalent S(10)Ho5Pb octahedra, a cornercorner with one S(5)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(3)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, corners with two equivalent S(1)Ho5 trigonal bipyramids, an edgeedge with one S(10)Ho5Pb octahedra, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, a faceface with one S(21)Ho5Pb octahedra, a faceface with one S(6)Ho5 square pyramid, and a faceface with one S(11)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-46°. In the fifth S site, S(5) is bonded to one Ho(1), one Ho(14), one Ho(2), one Ho(4), and one Ho(9) atom to form distorted SHo5 square pyramids that share corners with two equivalent S(16)Ho5Pb octahedra, corners with two equivalent S(2)Ho5Pb octahedra, a cornercorner with one S(4)Ho5 square pyramid, a cornercorner with one S(6)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, a cornercorner with one S(11)Ho5 trigonal bipyramid, corners with two equivalent S(1)Ho5 trigonal bipyramids, an edgeedge with one S(16)Ho5Pb octahedra, an edgeedge with one S(14)Ho5 square pyramid, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, and a faceface with one S(2)Ho5Pb octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the sixth S site, S(6) is bonded to one Ho(2), one Ho(3), one Ho(4), one Ho(7), and one Ho(9) atom to form SHo5 square pyramids that share a cornercorner with one S(21)Ho5Pb octahedra, corners with two equivalent S(10)Ho5Pb octahedra, corners with two equivalent S(16)Ho5Pb octahedra, a cornercorner with one S(5)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(3)Ho5 square pyramids, a cornercorner with one S(11)Ho5 trigonal bipyramid, an edgeedge with one S(14)Ho5 square pyramid, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(1)Ho5 trigonal bipyramids, a faceface with one S(2)Ho5Pb octahedra, and a faceface with one S(4)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(5), one Ho(6), one Ho(8), one Pb(1), and one Pb(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(12), one Ho(5), one Ho(6), one Pb(1), and one Pb(3) atom. In the ninth S site, S(9) is bonded to one Ho(13), one Ho(3), one Ho(5), one Ho(7), and one Ho(8) atom to form distorted SHo5 square pyramids that share corners with two equivalent S(10)Ho5Pb octahedra, corners with two equivalent S(21)Ho5Pb octahedra, a cornercorner with one S(14)Ho5 square pyramid, a cornercorner with one S(3)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, corners with two equivalent S(11)Ho5 trigonal bipyramids, an edgeedge with one S(21)Ho5Pb octahedra, an edgeedge with one S(3)Ho5 square pyramid, an edgeedge with one S(4)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, and a faceface with one S(10)Ho5Pb octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the tenth S site, S(10) is bonded to one Ho(13), one Ho(3), one Ho(5), one Ho(7), one Ho(8), and one Pb(1) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(21)Ho5Pb octahedra, a cornercorner with one S(14)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, a cornercorner with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(21)Ho5Pb octahedra, an edgeedge with one S(4)Ho5 square pyramid, a faceface with one S(3)Ho5 square pyramid, a faceface with one S(9)Ho5 square pyramid, and a faceface with one S(11)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the eleventh S site, S(11) is bonded to one Ho(13), one Ho(2), one Ho(3), one Ho(7), and one Ho(8) atom to form distorted SHo5 trigonal bipyramids that share a cornercorner with one S(10)Ho5Pb octahedra, a cornercorner with one S(2)Ho5Pb octahedra, a cornercorner with one S(21)Ho5Pb octahedra, a cornercorner with one S(5)Ho5 square pyramid, a cornercorner with one S(6)Ho5 square pyramid, corners with two equivalent S(14)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, an edgeedge with one S(21)Ho5Pb octahedra, an edgeedge with one S(4)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(9)Ho5 square pyramid, edges with two equivalent S(3)Ho5 square pyramids, an edgeedge with one S(1)Ho5 trigonal bipyramid, a faceface with one S(10)Ho5Pb octahedra, and a faceface with one S(4)Ho5 square pyramid. The corner-sharing octahedral tilt angles range from 43-52°. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(13), one Ho(5), one Ho(6), one Ho(8), and one Pb(1) atom. In the thirteenth S site, S(13) is bonded in a 6-coordinate geometry to one Ho(1), one Ho(10), one Ho(12), one Ho(14), one Pb(2), and one Pb(3) atom. In the fourteenth S site, S(14) is bonded to one Ho(1), one Ho(2), one Ho(4), one Ho(7), and one Ho(9) atom to form distorted SHo5 square pyramids that share a cornercorner with one S(10)Ho5Pb octahedra, corners with two equivalent S(2)Ho5Pb octahedra, a cornercorner with one S(9)Ho5 square pyramid, corners with two equivalent S(4)Ho5 square pyramids, corners with two equivalent S(5)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, corners with two equivalent S(11)Ho5 trigonal bipyramids, an edgeedge with one S(2)Ho5Pb octahedra, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(6)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, a faceface with one S(16)Ho5Pb octahedra, a faceface with one S(3)Ho5 square pyramid, and a faceface with one S(1)Ho5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-46°. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Ho(1), one Ho(10), one Ho(12), one Ho(14), one Ho(9), and one Pb(2) atom. In the sixteenth S site, S(16) is bonded to one Ho(1), one Ho(10), one Ho(14), one Ho(4), one Ho(9), and one Pb(2) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(2)Ho5Pb octahedra, a cornercorner with one S(3)Ho5 square pyramid, corners with two equivalent S(5)Ho5 square pyramids, corners with two equivalent S(6)Ho5 square pyramids, a cornercorner with one S(1)Ho5 trigonal bipyramid, edges with two equivalent S(2)Ho5Pb octahedra, an edgeedge with one S(5)Ho5 square pyramid, an edgeedge with one S(1)Ho5 trigonal bipyramid, and a faceface with one S(14)Ho5 square pyramid. The corner-sharing octahedral tilt angles are 44°. In the seventeenth S site, S(17) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(11), one Ho(12), one Ho(6), one Pb(1), and one Pb(3) atom. In the eighteenth S site, S(18) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(11), one Ho(12), one Ho(6), one Pb(2), and one Pb(3) atom. In the nineteenth S site, S(19) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(13), one Ho(3), one Ho(5), one Ho(8), and one Pb(1) atom. In the twentieth S site, S(20) is bonded in a 6-coordinate geometry to one Ho(11), one Ho(12), one Ho(5), one Ho(6), one Pb(1), and one Pb(3) atom. In the twenty-first S site, S(21) is bonded to one Ho(11), one Ho(13), one Ho(3), one Ho(5), one Ho(8), and one Pb(1) atom to form distorted SHo5Pb octahedra that share a cornercorner with one S(10)Ho5Pb octahedra, a cornercorner with one S(6)Ho5 square pyramid, corners with two equivalent S(3)Ho5 square pyramids, corners with two equivalent S(9)Ho5 square pyramids, a cornercorner with one S(11)Ho5 trigonal bipyramid, edges with two equivalent S(10)Ho5Pb octahedra, an edgeedge with one S(9)Ho5 square pyramid, an edgeedge with one S(11)Ho5 trigonal bipyramid, and a faceface with one S(4)Ho5 square pyramid. The corner-sharing octahedral tilt angles are 44°. In the twenty-second S site, S(22) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(12), one Ho(14), one Ho(6), one Pb(2), and one Pb(3) atom. In the twenty-third S site, S(23) is bonded in a 6-coordinate geometry to one Ho(1), one Ho(10), one Ho(14), one Ho(4), one Ho(9), and one Pb(2) atom. In the twenty-fourth S site, S(24) is bonded in a 6-coordinate geometry to one Ho(10), one Ho(12), one Ho(14), one Ho(6), one Pb(2), and one Pb(3) atom.

[CIF] data_Ho14(PbS8)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.271 _cell_length_b 7.271 _cell_length_c 18.845 _cell_angle_alpha 75.025 _cell_angle_beta 75.025 _cell_angle_gamma 70.093 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho14(PbS8)3 _chemical_formula_sum 'Ho14 Pb3 S24' _cell_volume 888.990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.789 0.287 0.802 1.0 Ho Ho1 1 0.818 0.823 0.961 1.0 Ho Ho2 1 0.130 0.614 0.121 1.0 Ho Ho3 1 0.386 0.870 0.879 1.0 Ho Ho4 1 0.162 0.164 0.287 1.0 Ho Ho5 1 0.457 0.957 0.462 1.0 Ho Ho6 1 0.177 0.182 0.039 1.0 Ho Ho7 1 0.707 0.206 0.195 1.0 Ho Ho8 1 0.202 0.454 0.836 1.0 Ho Ho9 1 0.496 0.491 0.627 1.0 Ho Ho10 1 0.509 0.504 0.373 1.0 Ho Ho11 1 0.043 0.543 0.538 1.0 Ho Ho12 1 0.546 0.798 0.164 1.0 Ho Ho13 1 0.836 0.838 0.713 1.0 Pb Pb14 1 0.961 0.709 0.330 1.0 Pb Pb15 1 0.291 0.039 0.670 1.0 Pb Pb16 1 0.878 0.122 0.500 1.0 S S17 1 0.040 0.158 0.914 1.0 S S18 1 0.037 0.900 0.802 1.0 S S19 1 0.415 0.795 0.036 1.0 S S20 1 0.839 0.480 0.081 1.0 S S21 1 0.765 0.621 0.864 1.0 S S22 1 0.205 0.585 0.964 1.0 S S23 1 0.746 0.122 0.364 1.0 S S24 1 0.187 0.801 0.417 1.0 S S25 1 0.379 0.235 0.136 1.0 S S26 1 0.100 0.963 0.198 1.0 S S27 1 0.842 0.960 0.086 1.0 S S28 1 0.536 0.908 0.290 1.0 S S29 1 0.878 0.254 0.636 1.0 S S30 1 0.520 0.161 0.919 1.0 S S31 1 0.092 0.464 0.710 1.0 S S32 1 0.506 0.138 0.754 1.0 S S33 1 0.700 0.578 0.466 1.0 S S34 1 0.422 0.300 0.534 1.0 S S35 1 0.376 0.495 0.243 1.0 S S36 1 0.186 0.303 0.411 1.0 S S37 1 0.862 0.494 0.246 1.0 S S38 1 0.697 0.814 0.589 1.0 S S39 1 0.505 0.624 0.757 1.0 S S40 1 0.199 0.813 0.583 1.0 [/CIF]

LiWP2O7

P2_1/c

monoclinic

LiWP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent W(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form WO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-58°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-57°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one W(1), and one P(1) atom to form distorted corner-sharing OLi2PW trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(1) atom.

LiWP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent W(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.25 Å. There is one shorter (2.31 Å) and one longer (2.47 Å) Li(1)-O(2) bond length. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form WO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. The W(1)-O(1) bond length is 2.16 Å. The W(1)-O(2) bond length is 2.22 Å. The W(1)-O(3) bond length is 2.17 Å. The W(1)-O(4) bond length is 2.23 Å. The W(1)-O(6) bond length is 2.14 Å. The W(1)-O(7) bond length is 2.13 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(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-58°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.63 Å. The P(1)-O(7) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-57°. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.62 Å. The P(2)-O(6) bond length is 1.51 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one W(1), and one P(1) atom to form distorted corner-sharing OLi2PW trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(1) atom.

[CIF] data_LiP2WO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.097 _cell_length_b 8.610 _cell_length_c 13.879 _cell_angle_alpha 64.830 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiP2WO7 _chemical_formula_sum 'Li4 P8 W4 O28' _cell_volume 551.245 _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 0.280 0.408 0.709 1.0 Li Li1 1 0.780 0.592 0.791 1.0 Li Li2 1 0.220 0.408 0.209 1.0 Li Li3 1 0.720 0.592 0.291 1.0 P P4 1 0.761 0.174 0.851 1.0 P P5 1 0.229 0.700 0.378 1.0 P P6 1 0.261 0.826 0.649 1.0 P P7 1 0.271 0.700 0.878 1.0 P P8 1 0.729 0.300 0.122 1.0 P P9 1 0.739 0.174 0.351 1.0 P P10 1 0.771 0.300 0.622 1.0 P P11 1 0.239 0.826 0.149 1.0 W W12 1 0.243 0.269 0.971 1.0 W W13 1 0.743 0.731 0.529 1.0 W W14 1 0.257 0.269 0.471 1.0 W W15 1 0.757 0.731 0.029 1.0 O O16 1 0.042 0.248 0.839 1.0 O O17 1 0.563 0.310 0.853 1.0 O O18 1 0.652 0.463 0.625 1.0 O O19 1 0.931 0.682 0.400 1.0 O O20 1 0.284 0.846 0.259 1.0 O O21 1 0.371 0.761 0.451 1.0 O O22 1 0.283 1.000 0.061 1.0 O O23 1 0.152 0.537 0.875 1.0 O O24 1 0.063 0.690 0.647 1.0 O O25 1 0.542 0.752 0.661 1.0 O O26 1 0.783 0.000 0.439 1.0 O O27 1 0.569 0.682 0.900 1.0 O O28 1 0.871 0.239 0.049 1.0 O O29 1 0.784 0.154 0.241 1.0 O O30 1 0.216 0.846 0.759 1.0 O O31 1 0.129 0.761 0.951 1.0 O O32 1 0.431 0.318 0.100 1.0 O O33 1 0.217 1.000 0.561 1.0 O O34 1 0.458 0.248 0.339 1.0 O O35 1 0.937 0.310 0.353 1.0 O O36 1 0.848 0.463 0.125 1.0 O O37 1 0.717 0.000 0.939 1.0 O O38 1 0.629 0.239 0.549 1.0 O O39 1 0.716 0.154 0.741 1.0 O O40 1 0.069 0.318 0.600 1.0 O O41 1 0.348 0.537 0.375 1.0 O O42 1 0.437 0.690 0.147 1.0 O O43 1 0.958 0.752 0.161 1.0 [/CIF]

Ba4Pd3Ge20

Pm-3n

cubic

Ba4Pd3Ge20 crystallizes in the cubic Pm-3n space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 20-coordinate geometry to eight equivalent Ge(1) and twelve equivalent Ge(2) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent Pd(1) and eight equivalent Ge(2) atoms. Pd(1) is bonded to four equivalent Ba(2) and four equivalent Ge(2) atoms to form a mixture of corner and edge-sharing PdBa4Ge4 tetrahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ge(1), and three equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pd(1), and two equivalent Ge(1) atoms.

Ba4Pd3Ge20 crystallizes in the cubic Pm-3n space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 20-coordinate geometry to eight equivalent Ge(1) and twelve equivalent Ge(2) atoms. All Ba(1)-Ge(1) bond lengths are 3.46 Å. All Ba(1)-Ge(2) bond lengths are 3.67 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent Pd(1) and eight equivalent Ge(2) atoms. All Ba(2)-Pd(1) bond lengths are 3.86 Å. All Ba(2)-Ge(2) bond lengths are 3.63 Å. Pd(1) is bonded to four equivalent Ba(2) and four equivalent Ge(2) atoms to form a mixture of corner and edge-sharing PdBa4Ge4 tetrahedra. All Pd(1)-Ge(2) bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ge(1), and three equivalent Ge(2) atoms. The Ge(1)-Ge(1) bond length is 2.53 Å. All Ge(1)-Ge(2) bond lengths are 2.56 Å. In the second Ge site, Ge(2) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pd(1), and two equivalent Ge(1) atoms.

[CIF] data_Ba4Ge20Pd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.907 _cell_length_b 10.907 _cell_length_c 10.907 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ge20Pd3 _chemical_formula_sum 'Ba8 Ge40 Pd6' _cell_volume 1297.523 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Ba Ba1 1 0.500 0.500 0.500 1.0 Ba Ba2 1 0.250 0.500 0.000 1.0 Ba Ba3 1 0.750 0.500 0.000 1.0 Ba Ba4 1 0.500 0.000 0.250 1.0 Ba Ba5 1 0.500 0.000 0.750 1.0 Ba Ba6 1 0.000 0.750 0.500 1.0 Ba Ba7 1 0.000 0.250 0.500 1.0 Ge Ge8 1 0.183 0.183 0.183 1.0 Ge Ge9 1 0.683 0.317 0.683 1.0 Ge Ge10 1 0.683 0.683 0.317 1.0 Ge Ge11 1 0.317 0.683 0.683 1.0 Ge Ge12 1 0.817 0.817 0.183 1.0 Ge Ge13 1 0.183 0.817 0.817 1.0 Ge Ge14 1 0.817 0.183 0.817 1.0 Ge Ge15 1 0.317 0.317 0.317 1.0 Ge Ge16 1 0.817 0.817 0.817 1.0 Ge Ge17 1 0.317 0.683 0.317 1.0 Ge Ge18 1 0.317 0.317 0.683 1.0 Ge Ge19 1 0.683 0.317 0.317 1.0 Ge Ge20 1 0.183 0.183 0.817 1.0 Ge Ge21 1 0.817 0.183 0.183 1.0 Ge Ge22 1 0.183 0.817 0.183 1.0 Ge Ge23 1 0.683 0.683 0.683 1.0 Ge Ge24 1 0.000 0.315 0.119 1.0 Ge Ge25 1 0.500 0.381 0.815 1.0 Ge Ge26 1 0.500 0.619 0.185 1.0 Ge Ge27 1 0.619 0.815 0.500 1.0 Ge Ge28 1 0.381 0.815 0.500 1.0 Ge Ge29 1 0.185 0.500 0.619 1.0 Ge Ge30 1 0.815 0.500 0.619 1.0 Ge Ge31 1 0.119 0.000 0.315 1.0 Ge Ge32 1 0.315 0.119 0.000 1.0 Ge Ge33 1 0.685 0.881 0.000 1.0 Ge Ge34 1 0.119 0.000 0.685 1.0 Ge Ge35 1 0.685 0.119 0.000 1.0 Ge Ge36 1 0.881 0.000 0.315 1.0 Ge Ge37 1 0.881 0.000 0.685 1.0 Ge Ge38 1 0.315 0.881 0.000 1.0 Ge Ge39 1 0.000 0.685 0.881 1.0 Ge Ge40 1 0.000 0.315 0.881 1.0 Ge Ge41 1 0.000 0.685 0.119 1.0 Ge Ge42 1 0.815 0.500 0.381 1.0 Ge Ge43 1 0.185 0.500 0.381 1.0 Ge Ge44 1 0.619 0.185 0.500 1.0 Ge Ge45 1 0.381 0.185 0.500 1.0 Ge Ge46 1 0.500 0.619 0.815 1.0 Ge Ge47 1 0.500 0.381 0.185 1.0 Pd Pd48 1 0.250 0.000 0.500 1.0 Pd Pd49 1 0.750 0.000 0.500 1.0 Pd Pd50 1 0.000 0.500 0.250 1.0 Pd Pd51 1 0.000 0.500 0.750 1.0 Pd Pd52 1 0.500 0.750 0.000 1.0 Pd Pd53 1 0.500 0.250 0.000 1.0 [/CIF]

Mn4CdS5

I4/m

tetragonal

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Mn(1) is bonded to one S(2) and five equivalent S(1) atoms to form MnS6 octahedra that share a cornercorner with one Cd(1)S6 octahedra, corners with five equivalent Mn(1)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, and edges with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Cd(1) is bonded to two equivalent S(2) and four S(1,1) atoms to form CdS6 octahedra that share corners with two equivalent Cd(1)S6 octahedra, corners with four equivalent Mn(1)S6 octahedra, and edges with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent S sites. In the first S site, S(1) is bonded to five equivalent Mn(1) and one Cd(1) atom to form SMn5Cd octahedra that share a cornercorner with one S(2)Mn4Cd2 octahedra; corners with five equivalent S(1)Mn5Cd octahedra; edges with three equivalent S(2)Mn4Cd2 octahedra; and edges with nine S(1,1)Mn5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second S site, S(1) is bonded to five equivalent Mn(1) and one Cd(1) atom to form SMn5Cd octahedra that share a cornercorner with one S(2)Mn4Cd2 octahedra; corners with five S(1,1)Mn5Cd octahedra; edges with three equivalent S(2)Mn4Cd2 octahedra; and edges with nine S(1,1)Mn5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third S site, S(2) is bonded to four equivalent Mn(1) and two equivalent Cd(1) atoms to form SMn4Cd2 octahedra that share corners with two equivalent S(2)Mn4Cd2 octahedra; corners with four equivalent S(1)Mn5Cd octahedra; and edges with twelve S(1,1)Mn5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Mn(1) is bonded to one S(2) and five equivalent S(1) atoms to form MnS6 octahedra that share a cornercorner with one Cd(1)S6 octahedra, corners with five equivalent Mn(1)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, and edges with nine equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mn(1)-S(2) bond length is 2.65 Å. There are a spread of Mn(1)-S(1) bond distances ranging from 2.57-2.65 Å. Cd(1) is bonded to two equivalent S(2) and four S(1,1) atoms to form CdS6 octahedra that share corners with two equivalent Cd(1)S6 octahedra, corners with four equivalent Mn(1)S6 octahedra, and edges with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Cd(1)-S(2) bond lengths are 2.64 Å. All Cd(1)-S(1,1) bond lengths are 2.73 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to five equivalent Mn(1) and one Cd(1) atom to form SMn5Cd octahedra that share a cornercorner with one S(2)Mn4Cd2 octahedra; corners with five equivalent S(1)Mn5Cd octahedra; edges with three equivalent S(2)Mn4Cd2 octahedra; and edges with nine S(1,1)Mn5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second S site, S(1) is bonded to five equivalent Mn(1) and one Cd(1) atom to form SMn5Cd octahedra that share a cornercorner with one S(2)Mn4Cd2 octahedra; corners with five S(1,1)Mn5Cd octahedra; edges with three equivalent S(2)Mn4Cd2 octahedra; and edges with nine S(1,1)Mn5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are a spread of S(1)-Mn(1) bond distances ranging from 2.57-2.65 Å. In the third S site, S(2) is bonded to four equivalent Mn(1) and two equivalent Cd(1) atoms to form SMn4Cd2 octahedra that share corners with two equivalent S(2)Mn4Cd2 octahedra; corners with four equivalent S(1)Mn5Cd octahedra; and edges with twelve S(1,1)Mn5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

[CIF] data_Mn4CdS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.472 _cell_length_b 6.472 _cell_length_c 6.472 _cell_angle_alpha 99.594 _cell_angle_beta 99.594 _cell_angle_gamma 131.810 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4CdS5 _chemical_formula_sum 'Mn4 Cd1 S5' _cell_volume 184.464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.398 0.800 0.198 1.0 Mn Mn1 1 0.800 0.602 0.403 1.0 Mn Mn2 1 0.200 0.398 0.597 1.0 Mn Mn3 1 0.602 0.200 0.802 1.0 Cd Cd4 1 0.000 0.000 0.000 1.0 S S5 1 0.309 0.105 0.414 1.0 S S6 1 0.105 0.691 0.795 1.0 S S7 1 0.500 0.500 0.000 1.0 S S8 1 0.691 0.895 0.586 1.0 S S9 1 0.895 0.309 0.205 1.0 [/CIF]

BaMgSi

P4/nmm

tetragonal

BaMgSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1) and five equivalent Si(1) atoms. Mg(1) is bonded to four equivalent Ba(1) and four equivalent Si(1) atoms to form a mixture of distorted face and edge-sharing MgBa4Si4 tetrahedra. Si(1) is bonded in a 9-coordinate geometry to five equivalent Ba(1) and four equivalent Mg(1) atoms.

BaMgSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1) and five equivalent Si(1) atoms. All Ba(1)-Mg(1) bond lengths are 3.54 Å. There are four shorter (3.46 Å) and one longer (3.62 Å) Ba(1)-Si(1) bond length. Mg(1) is bonded to four equivalent Ba(1) and four equivalent Si(1) atoms to form a mixture of distorted face and edge-sharing MgBa4Si4 tetrahedra. All Mg(1)-Si(1) bond lengths are 2.82 Å. Si(1) is bonded in a 9-coordinate geometry to five equivalent Ba(1) and four equivalent Mg(1) atoms.

[CIF] data_BaMgSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.651 _cell_length_b 4.651 _cell_length_c 7.886 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgSi _chemical_formula_sum 'Ba2 Mg2 Si2' _cell_volume 170.607 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.250 0.161 1.0 Ba Ba1 1 0.750 0.750 0.839 1.0 Mg Mg2 1 0.250 0.750 0.500 1.0 Mg Mg3 1 0.750 0.250 0.500 1.0 Si Si4 1 0.250 0.250 0.702 1.0 Si Si5 1 0.750 0.750 0.298 1.0 [/CIF]

Li2V4MnNiO12

C2

monoclinic

Li2V4MnNiO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(2), one Mn(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLiMnVNi tetrahedra. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one Ni(1) atom.

Li2V4MnNiO12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Li(1)-O(2) bond lengths are 2.37 Å. Both Li(1)-O(3) bond lengths are 2.02 Å. In the second Li site, Li(2) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. Both Li(2)-O(1) bond lengths are 2.05 Å. Both Li(2)-O(6) bond lengths are 2.23 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. The V(1)-O(1) bond length is 1.76 Å. The V(1)-O(2) bond length is 1.72 Å. The V(1)-O(4) bond length is 1.75 Å. The V(1)-O(5) bond length is 1.75 Å. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. The V(2)-O(3) bond length is 1.80 Å. The V(2)-O(4) bond length is 1.88 Å. The V(2)-O(5) bond length is 1.88 Å. The V(2)-O(6) bond length is 1.72 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Both Mn(1)-O(1) bond lengths are 2.26 Å. Both Mn(1)-O(2) bond lengths are 2.14 Å. Both Mn(1)-O(3) bond lengths are 2.17 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 2.15 Å. Both Ni(1)-O(3) bond lengths are 2.15 Å. Both Ni(1)-O(6) bond lengths are 2.06 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Mn(1) atom. In the third O site, O(3) is bonded to one Li(1), one V(2), one Mn(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLiMnVNi tetrahedra. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one Ni(1) atom.

[CIF] data_Li2MnV4NiO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.964 _cell_length_b 6.964 _cell_length_c 5.741 _cell_angle_alpha 74.382 _cell_angle_beta 74.382 _cell_angle_gamma 83.345 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnV4NiO12 _chemical_formula_sum 'Li2 Mn1 V4 Ni1 O12' _cell_volume 257.982 _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 0.757 0.243 0.500 1.0 Li Li1 1 0.241 0.759 0.000 1.0 Mn Mn2 1 0.913 0.087 0.000 1.0 V V3 1 0.796 0.610 0.018 1.0 V V4 1 0.603 0.813 0.518 1.0 V V5 1 0.390 0.204 0.982 1.0 V V6 1 0.187 0.397 0.482 1.0 Ni Ni7 1 0.086 0.914 0.500 1.0 O O8 1 0.978 0.791 0.895 1.0 O O9 1 0.906 0.374 0.071 1.0 O O10 1 0.804 0.980 0.402 1.0 O O11 1 0.642 0.635 0.815 1.0 O O12 1 0.626 0.094 0.929 1.0 O O13 1 0.650 0.635 0.311 1.0 O O14 1 0.365 0.358 0.185 1.0 O O15 1 0.355 0.891 0.593 1.0 O O16 1 0.365 0.350 0.689 1.0 O O17 1 0.209 0.022 0.105 1.0 O O18 1 0.109 0.645 0.407 1.0 O O19 1 0.020 0.196 0.598 1.0 [/CIF]

Li6Mn3Sn(PO4)6

P1

triclinic

Li6Mn3Sn(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(24) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Li(3)O6 octahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom. Sn(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form SnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. In the second P site, P(2) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. In the third P site, P(3) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-43°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Mn(2), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(19)Li3MnP square pyramid and an edgeedge with one O(14)Li2MnP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Sn(1), and one P(4) atom to form distorted corner-sharing OLi2SnP trigonal pyramids. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form OLi2MnP trigonal pyramids that share a cornercorner with one O(11)Li2SnP trigonal pyramid and an edgeedge with one O(10)Li2MnP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Sn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(5), one Li(6), one Mn(3), and one P(6) atom to form distorted corner-sharing OLi3MnP square pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Mn(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Sn(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Mn(3), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Mn(3), and one P(2) atom.

Li6Mn3Sn(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. The Li(1)-O(11) bond length is 2.37 Å. The Li(1)-O(14) bond length is 2.09 Å. The Li(1)-O(18) bond length is 2.57 Å. The Li(1)-O(22) bond length is 2.50 Å. The Li(1)-O(3) bond length is 2.08 Å. The Li(1)-O(7) bond length is 2.11 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. The Li(2)-O(10) bond length is 2.04 Å. The Li(2)-O(14) bond length is 2.09 Å. The Li(2)-O(20) bond length is 2.24 Å. The Li(2)-O(3) bond length is 2.56 Å. The Li(2)-O(4) bond length is 2.30 Å. The Li(2)-O(8) bond length is 2.52 Å. In the third Li site, Li(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. The Li(3)-O(10) bond length is 2.11 Å. The Li(3)-O(15) bond length is 2.29 Å. The Li(3)-O(17) bond length is 2.45 Å. The Li(3)-O(19) bond length is 2.40 Å. The Li(3)-O(6) bond length is 2.16 Å. The Li(3)-O(8) bond length is 2.17 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(21) atom. The Li(4)-O(11) bond length is 2.29 Å. The Li(4)-O(15) bond length is 2.09 Å. The Li(4)-O(17) bond length is 2.32 Å. The Li(4)-O(21) bond length is 2.04 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(22), and one O(23) atom. The Li(5)-O(15) bond length is 2.31 Å. The Li(5)-O(19) bond length is 2.07 Å. The Li(5)-O(22) bond length is 2.32 Å. The Li(5)-O(23) bond length is 2.06 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(24) atom. The Li(6)-O(17) bond length is 2.09 Å. The Li(6)-O(18) bond length is 2.32 Å. The Li(6)-O(19) bond length is 2.35 Å. The Li(6)-O(24) bond length is 2.03 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Mn(1)-O(12) bond length is 1.98 Å. The Mn(1)-O(14) bond length is 2.08 Å. The Mn(1)-O(20) bond length is 1.94 Å. The Mn(1)-O(3) bond length is 2.11 Å. The Mn(1)-O(7) bond length is 1.93 Å. The Mn(1)-O(9) bond length is 2.00 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Li(3)O6 octahedra. The Mn(2)-O(1) bond length is 2.07 Å. The Mn(2)-O(10) bond length is 2.19 Å. The Mn(2)-O(2) bond length is 1.98 Å. The Mn(2)-O(4) bond length is 1.99 Å. The Mn(2)-O(6) bond length is 1.95 Å. The Mn(2)-O(8) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom. The Mn(3)-O(15) bond length is 2.29 Å. The Mn(3)-O(17) bond length is 2.22 Å. The Mn(3)-O(19) bond length is 2.24 Å. The Mn(3)-O(21) bond length is 2.08 Å. The Mn(3)-O(23) bond length is 2.04 Å. The Mn(3)-O(24) bond length is 2.08 Å. Sn(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form SnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Sn(1)-O(11) bond length is 2.11 Å. The Sn(1)-O(13) bond length is 2.05 Å. The Sn(1)-O(16) bond length is 2.03 Å. The Sn(1)-O(18) bond length is 2.10 Å. The Sn(1)-O(22) bond length is 2.10 Å. The Sn(1)-O(5) bond length is 2.03 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. The P(1)-O(10) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.55 Å. The P(1)-O(16) bond length is 1.57 Å. The P(1)-O(23) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. The P(2)-O(24) bond length is 1.53 Å. The P(2)-O(3) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. The P(3)-O(13) bond length is 1.57 Å. The P(3)-O(21) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.55 Å. The P(3)-O(8) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. The P(4)-O(11) bond length is 1.61 Å. The P(4)-O(15) bond length is 1.56 Å. The P(4)-O(2) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-43°. The P(5)-O(12) bond length is 1.51 Å. The P(5)-O(17) bond length is 1.55 Å. The P(5)-O(18) bond length is 1.59 Å. The P(5)-O(4) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. The P(6)-O(1) bond length is 1.50 Å. The P(6)-O(19) bond length is 1.55 Å. The P(6)-O(20) bond length is 1.55 Å. The P(6)-O(22) bond length is 1.60 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Mn(2), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one O(19)Li3MnP square pyramid and an edgeedge with one O(14)Li2MnP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Sn(1), and one P(4) atom to form distorted corner-sharing OLi2SnP trigonal pyramids. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form OLi2MnP trigonal pyramids that share a cornercorner with one O(11)Li2SnP trigonal pyramid and an edgeedge with one O(10)Li2MnP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Sn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(5), one Li(6), one Mn(3), and one P(6) atom to form distorted corner-sharing OLi3MnP square pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Mn(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Sn(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Mn(3), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Mn(3), and one P(2) atom.

[CIF] data_Li6Mn3Sn(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.548 _cell_length_b 8.637 _cell_length_c 8.722 _cell_angle_alpha 61.499 _cell_angle_beta 61.995 _cell_angle_gamma 62.622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Mn3Sn(PO4)6 _chemical_formula_sum 'Li6 Mn3 Sn1 P6 O24' _cell_volume 476.011 _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 0.997 0.994 0.975 1.0 Li Li1 1 0.651 0.847 0.249 1.0 Li Li2 1 0.502 0.502 0.513 1.0 Li Li3 1 0.350 0.160 0.710 1.0 Li Li4 1 0.159 0.707 0.356 1.0 Li Li5 1 0.710 0.356 0.160 1.0 Mn Mn6 1 0.857 0.857 0.856 1.0 Mn Mn7 1 0.643 0.641 0.645 1.0 Mn Mn8 1 0.346 0.349 0.351 1.0 Sn Sn9 1 0.147 0.152 0.144 1.0 P P10 1 0.944 0.559 0.251 1.0 P P11 1 0.563 0.258 0.944 1.0 P P12 1 0.249 0.942 0.560 1.0 P P13 1 0.040 0.462 0.753 1.0 P P14 1 0.749 0.036 0.458 1.0 P P15 1 0.463 0.756 0.046 1.0 O O16 1 0.502 0.714 0.881 1.0 O O17 1 0.883 0.493 0.693 1.0 O O18 1 0.741 0.092 0.937 1.0 O O19 1 0.697 0.879 0.471 1.0 O O20 1 0.395 0.201 0.981 1.0 O O21 1 0.573 0.416 0.755 1.0 O O22 1 0.084 0.921 0.742 1.0 O O23 1 0.411 0.759 0.560 1.0 O O24 1 0.998 0.608 0.826 1.0 O O25 1 0.748 0.575 0.395 1.0 O O26 1 0.064 0.261 0.910 1.0 O O27 1 0.807 0.985 0.619 1.0 O O28 1 0.194 0.988 0.392 1.0 O O29 1 0.927 0.750 0.094 1.0 O O30 1 0.232 0.444 0.597 1.0 O O31 1 0.985 0.395 0.191 1.0 O O32 1 0.593 0.224 0.441 1.0 O O33 1 0.910 0.065 0.265 1.0 O O34 1 0.441 0.597 0.234 1.0 O O35 1 0.619 0.819 0.024 1.0 O O36 1 0.304 0.097 0.540 1.0 O O37 1 0.267 0.914 0.069 1.0 O O38 1 0.097 0.529 0.315 1.0 O O39 1 0.532 0.317 0.099 1.0 [/CIF]

CsB3O5

P2_12_12_1

orthorhombic

CsB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cs(1), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(1), and one B(3) atom.

CsB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The Cs(1)-O(2) bond length is 3.36 Å. There is one shorter (3.08 Å) and one longer (3.13 Å) Cs(1)-O(1) bond length. There is one shorter (3.02 Å) and one longer (3.56 Å) Cs(1)-O(3) bond length. There is one shorter (3.21 Å) and one longer (3.29 Å) Cs(1)-O(4) bond length. There is one shorter (3.38 Å) and one longer (3.55 Å) Cs(1)-O(5) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. The B(1)-O(1) bond length is 1.47 Å. The B(1)-O(2) bond length is 1.47 Å. The B(1)-O(3) bond length is 1.48 Å. The B(1)-O(5) bond length is 1.48 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The B(2)-O(1) bond length is 1.37 Å. The B(2)-O(3) bond length is 1.35 Å. The B(2)-O(4) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The B(3)-O(2) bond length is 1.36 Å. The B(3)-O(4) bond length is 1.40 Å. The B(3)-O(5) bond length is 1.36 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cs(1), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Cs(1), one B(1), and one B(3) atom.

[CIF] data_CsB3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.944 _cell_length_b 8.458 _cell_length_c 9.752 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsB3O5 _chemical_formula_sum 'Cs4 B12 O20' _cell_volume 490.289 _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 Cs Cs0 1 0.502 0.731 0.632 1.0 Cs Cs1 1 0.002 0.769 0.368 1.0 Cs Cs2 1 0.498 0.231 0.868 1.0 Cs Cs3 1 0.998 0.269 0.132 1.0 B B4 1 0.929 0.353 0.644 1.0 B B5 1 0.429 0.147 0.356 1.0 B B6 1 0.071 0.853 0.856 1.0 B B7 1 0.571 0.647 0.144 1.0 B B8 1 0.967 0.574 0.804 1.0 B B9 1 0.467 0.926 0.196 1.0 B B10 1 0.736 0.126 0.533 1.0 B B11 1 0.236 0.374 0.467 1.0 B B12 1 0.264 0.626 0.967 1.0 B B13 1 0.764 0.874 0.033 1.0 B B14 1 0.033 0.074 0.696 1.0 B B15 1 0.533 0.426 0.304 1.0 O O16 1 0.829 0.469 0.738 1.0 O O17 1 0.253 0.783 0.938 1.0 O O18 1 0.247 0.217 0.438 1.0 O O19 1 0.753 0.717 0.062 1.0 O O20 1 0.452 0.770 0.223 1.0 O O21 1 0.952 0.730 0.777 1.0 O O22 1 0.548 0.270 0.277 1.0 O O23 1 0.048 0.230 0.723 1.0 O O24 1 0.628 0.982 0.104 1.0 O O25 1 0.128 0.518 0.896 1.0 O O26 1 0.372 0.482 0.396 1.0 O O27 1 0.872 0.018 0.604 1.0 O O28 1 0.171 0.969 0.762 1.0 O O29 1 0.671 0.531 0.238 1.0 O O30 1 0.090 0.440 0.557 1.0 O O31 1 0.590 0.060 0.443 1.0 O O32 1 0.910 0.940 0.943 1.0 O O33 1 0.410 0.560 0.057 1.0 O O34 1 0.747 0.283 0.562 1.0 O O35 1 0.329 0.031 0.262 1.0 [/CIF]

Zn3(AsO4)2

P2_1/c

monoclinic

Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form ZnO5 trigonal bipyramids that share corners with two equivalent As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, a cornercorner with one Zn(2)O5 trigonal bipyramid, a cornercorner with one Zn(3)O5 trigonal bipyramid, and an edgeedge with one Zn(3)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, an edgeedge with one Zn(2)O5 trigonal bipyramid, and an edgeedge with one Zn(3)O5 trigonal bipyramid. In the third Zn site, Zn(3) is bonded to one O(1), one O(5), one O(6), one O(7), and one O(8) atom to form ZnO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, an edgeedge with one Zn(1)O5 trigonal bipyramid, and an edgeedge with one Zn(2)O5 trigonal bipyramid. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(2)O5 trigonal bipyramids, corners with two equivalent Zn(3)O5 trigonal bipyramids, and corners with three equivalent Zn(1)O5 trigonal bipyramids. In the second As site, As(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with three equivalent Zn(2)O5 trigonal bipyramids, and corners with three equivalent Zn(3)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one As(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Zn(2), one Zn(3), and one As(2) atom. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one Zn(2), one Zn(3), and one As(1) atom. In the fourth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(3), and one As(2) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(3), and one As(1) atom. In the sixth O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(3), and one As(2) atom. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one As(1) atom. In the eighth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Zn(2) and one As(2) atom.

Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form ZnO5 trigonal bipyramids that share corners with two equivalent As(2)O4 tetrahedra, corners with three equivalent As(1)O4 tetrahedra, a cornercorner with one Zn(2)O5 trigonal bipyramid, a cornercorner with one Zn(3)O5 trigonal bipyramid, and an edgeedge with one Zn(3)O5 trigonal bipyramid. The Zn(1)-O(1) bond length is 2.01 Å. The Zn(1)-O(2) bond length is 2.00 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(7) bond length is 2.20 Å. The Zn(1)-O(8) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded to one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, an edgeedge with one Zn(2)O5 trigonal bipyramid, and an edgeedge with one Zn(3)O5 trigonal bipyramid. The Zn(2)-O(4) bond length is 2.03 Å. The Zn(2)-O(5) bond length is 2.05 Å. The Zn(2)-O(6) bond length is 2.03 Å. There is one shorter (2.01 Å) and one longer (2.12 Å) Zn(2)-O(3) bond length. In the third Zn site, Zn(3) is bonded to one O(1), one O(5), one O(6), one O(7), and one O(8) atom to form ZnO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, an edgeedge with one Zn(1)O5 trigonal bipyramid, and an edgeedge with one Zn(2)O5 trigonal bipyramid. The Zn(3)-O(1) bond length is 1.99 Å. The Zn(3)-O(5) bond length is 1.99 Å. The Zn(3)-O(6) bond length is 2.07 Å. The Zn(3)-O(7) bond length is 2.06 Å. The Zn(3)-O(8) bond length is 2.05 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(2)O5 trigonal bipyramids, corners with two equivalent Zn(3)O5 trigonal bipyramids, and corners with three equivalent Zn(1)O5 trigonal bipyramids. The As(1)-O(2) bond length is 1.68 Å. The As(1)-O(4) bond length is 1.72 Å. The As(1)-O(6) bond length is 1.70 Å. The As(1)-O(8) bond length is 1.71 Å. In the second As site, As(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with three equivalent Zn(2)O5 trigonal bipyramids, and corners with three equivalent Zn(3)O5 trigonal bipyramids. The As(2)-O(1) bond length is 1.71 Å. The As(2)-O(3) bond length is 1.70 Å. The As(2)-O(5) bond length is 1.70 Å. The As(2)-O(7) bond length is 1.70 Å. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one As(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Zn(2), one Zn(3), and one As(2) atom. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one Zn(2), one Zn(3), and one As(1) atom. In the fourth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(3), and one As(2) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(3), and one As(1) atom. In the sixth O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(3), and one As(2) atom. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one As(1) atom. In the eighth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Zn(2) and one As(2) atom.

[CIF] data_Zn3(AsO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.619 _cell_length_b 8.827 _cell_length_c 10.945 _cell_angle_alpha 90.000 _cell_angle_beta 93.735 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3(AsO4)2 _chemical_formula_sum 'Zn12 As8 O32' _cell_volume 638.153 _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 0.244 0.146 0.634 1.0 Zn Zn1 1 0.756 0.646 0.866 1.0 Zn Zn2 1 0.756 0.854 0.366 1.0 Zn Zn3 1 0.244 0.354 0.134 1.0 Zn Zn4 1 0.619 0.022 0.885 1.0 Zn Zn5 1 0.381 0.522 0.615 1.0 Zn Zn6 1 0.381 0.978 0.115 1.0 Zn Zn7 1 0.619 0.478 0.385 1.0 Zn Zn8 1 0.918 0.285 0.922 1.0 Zn Zn9 1 0.082 0.785 0.578 1.0 Zn Zn10 1 0.082 0.715 0.078 1.0 Zn Zn11 1 0.918 0.215 0.422 1.0 As As12 1 0.417 0.130 0.365 1.0 As As13 1 0.583 0.630 0.135 1.0 As As14 1 0.583 0.870 0.635 1.0 As As15 1 0.417 0.370 0.865 1.0 As As16 1 0.893 0.061 0.147 1.0 As As17 1 0.107 0.561 0.353 1.0 As As18 1 0.107 0.939 0.853 1.0 As As19 1 0.893 0.439 0.647 1.0 O O20 1 0.874 0.453 0.802 1.0 O O21 1 0.126 0.953 0.698 1.0 O O22 1 0.126 0.547 0.198 1.0 O O23 1 0.874 0.047 0.302 1.0 O O24 1 0.478 0.554 0.858 1.0 O O25 1 0.522 0.054 0.642 1.0 O O26 1 0.522 0.446 0.142 1.0 O O27 1 0.478 0.946 0.358 1.0 O O28 1 0.673 0.503 0.577 1.0 O O29 1 0.327 0.003 0.923 1.0 O O30 1 0.327 0.497 0.423 1.0 O O31 1 0.673 0.997 0.077 1.0 O O32 1 0.336 0.333 0.715 1.0 O O33 1 0.664 0.833 0.785 1.0 O O34 1 0.664 0.667 0.285 1.0 O O35 1 0.336 0.167 0.215 1.0 O O36 1 0.078 0.566 0.619 1.0 O O37 1 0.922 0.066 0.881 1.0 O O38 1 0.922 0.434 0.381 1.0 O O39 1 0.078 0.934 0.119 1.0 O O40 1 0.609 0.251 0.407 1.0 O O41 1 0.391 0.751 0.093 1.0 O O42 1 0.391 0.749 0.593 1.0 O O43 1 0.609 0.249 0.907 1.0 O O44 1 0.949 0.241 0.107 1.0 O O45 1 0.051 0.741 0.393 1.0 O O46 1 0.051 0.759 0.893 1.0 O O47 1 0.949 0.259 0.607 1.0 O O48 1 0.216 0.158 0.453 1.0 O O49 1 0.784 0.658 0.047 1.0 O O50 1 0.784 0.842 0.547 1.0 O O51 1 0.216 0.342 0.953 1.0 [/CIF]

Na3Mg(CO3)2Cl

Fd-3

cubic

Na3Mg(CO3)2Cl crystallizes in the cubic Fd-3 space group. Na(1) is bonded in a 6-coordinate geometry to four equivalent O(1) and two equivalent Cl(1) atoms. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Mg(1), and one C(1) atom. Cl(1) is bonded to six equivalent Na(1) atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 59°.

Na3Mg(CO3)2Cl crystallizes in the cubic Fd-3 space group. Na(1) is bonded in a 6-coordinate geometry to four equivalent O(1) and two equivalent Cl(1) atoms. There are two shorter (2.41 Å) and two longer (2.47 Å) Na(1)-O(1) bond lengths. Both Na(1)-Cl(1) bond lengths are 2.88 Å. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Mg(1)-O(1) bond lengths are 2.10 Å. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All C(1)-O(1) bond lengths are 1.30 Å. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Mg(1), and one C(1) atom. Cl(1) is bonded to six equivalent Na(1) atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 59°.

[CIF] data_Na3MgC2ClO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.029 _cell_length_b 10.029 _cell_length_c 10.029 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3MgC2ClO6 _chemical_formula_sum 'Na12 Mg4 C8 Cl4 O24' _cell_volume 713.273 _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 0.725 0.725 0.275 1.0 Na Na1 1 0.275 0.725 0.725 1.0 Na Na2 1 0.725 0.275 0.275 1.0 Na Na3 1 0.725 0.275 0.725 1.0 Na Na4 1 0.275 0.275 0.725 1.0 Na Na5 1 0.975 0.525 0.975 1.0 Na Na6 1 0.975 0.525 0.525 1.0 Na Na7 1 0.525 0.975 0.975 1.0 Na Na8 1 0.525 0.975 0.525 1.0 Na Na9 1 0.975 0.975 0.525 1.0 Na Na10 1 0.275 0.725 0.275 1.0 Na Na11 1 0.525 0.525 0.975 1.0 Mg Mg12 1 0.125 0.625 0.125 1.0 Mg Mg13 1 0.625 0.125 0.125 1.0 Mg Mg14 1 0.125 0.125 0.125 1.0 Mg Mg15 1 0.125 0.125 0.625 1.0 C C16 1 0.908 0.908 0.275 1.0 C C17 1 0.908 0.908 0.908 1.0 C C18 1 0.275 0.908 0.908 1.0 C C19 1 0.908 0.275 0.908 1.0 C C20 1 0.342 0.342 0.975 1.0 C C21 1 0.342 0.342 0.342 1.0 C C22 1 0.975 0.342 0.342 1.0 C C23 1 0.342 0.975 0.342 1.0 Cl Cl24 1 0.625 0.125 0.625 1.0 Cl Cl25 1 0.125 0.625 0.625 1.0 Cl Cl26 1 0.625 0.625 0.625 1.0 Cl Cl27 1 0.625 0.625 0.125 1.0 O O28 1 0.016 0.943 0.764 1.0 O O29 1 0.277 0.764 0.943 1.0 O O30 1 0.764 0.943 0.277 1.0 O O31 1 0.943 0.016 0.277 1.0 O O32 1 0.943 0.764 0.016 1.0 O O33 1 0.764 0.016 0.943 1.0 O O34 1 0.277 0.943 0.016 1.0 O O35 1 0.016 0.764 0.277 1.0 O O36 1 0.764 0.277 0.016 1.0 O O37 1 0.943 0.277 0.764 1.0 O O38 1 0.234 0.486 0.973 1.0 O O39 1 0.973 0.307 0.234 1.0 O O40 1 0.486 0.234 0.307 1.0 O O41 1 0.973 0.234 0.486 1.0 O O42 1 0.307 0.486 0.234 1.0 O O43 1 0.307 0.234 0.973 1.0 O O44 1 0.486 0.307 0.973 1.0 O O45 1 0.973 0.486 0.307 1.0 O O46 1 0.016 0.277 0.943 1.0 O O47 1 0.234 0.307 0.486 1.0 O O48 1 0.307 0.973 0.486 1.0 O O49 1 0.486 0.973 0.234 1.0 O O50 1 0.234 0.973 0.307 1.0 O O51 1 0.277 0.016 0.764 1.0 [/CIF]

LaSO5

P2_1/c

monoclinic

LaSO5 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one La(1) and one S(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one La(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to two equivalent La(1) and one S(1) atom.

LaSO5 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(2) atoms. The La(1)-O(1) bond length is 2.43 Å. The La(1)-O(3) bond length is 2.52 Å. There is one shorter (2.60 Å) and one longer (2.61 Å) La(1)-O(4) bond length. There is one shorter (2.70 Å) and one longer (2.74 Å) La(1)-O(5) bond length. There are a spread of La(1)-O(2) bond distances ranging from 2.49-2.51 Å. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. The S(1)-O(1) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(4) bond length is 1.50 Å. The S(1)-O(5) bond length is 1.49 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one La(1) and one S(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one La(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to two equivalent La(1) and one S(1) atom.

[CIF] data_LaSO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.823 _cell_length_b 4.629 _cell_length_c 7.087 _cell_angle_alpha 68.022 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSO5 _chemical_formula_sum 'La4 S4 O20' _cell_volume 390.082 _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 0.428 0.161 0.201 1.0 La La1 1 0.072 0.161 0.701 1.0 La La2 1 0.572 0.839 0.799 1.0 La La3 1 0.928 0.839 0.299 1.0 S S4 1 0.142 0.394 0.124 1.0 S S5 1 0.358 0.394 0.624 1.0 S S6 1 0.858 0.606 0.876 1.0 S S7 1 0.642 0.606 0.376 1.0 O O8 1 0.240 0.234 0.197 1.0 O O9 1 0.260 0.234 0.697 1.0 O O10 1 0.760 0.766 0.803 1.0 O O11 1 0.740 0.766 0.303 1.0 O O12 1 0.570 0.257 0.944 1.0 O O13 1 0.930 0.257 0.444 1.0 O O14 1 0.430 0.743 0.056 1.0 O O15 1 0.070 0.743 0.556 1.0 O O16 1 0.342 0.683 0.451 1.0 O O17 1 0.158 0.683 0.951 1.0 O O18 1 0.658 0.317 0.549 1.0 O O19 1 0.842 0.317 0.049 1.0 O O20 1 0.429 0.187 0.563 1.0 O O21 1 0.071 0.187 0.063 1.0 O O22 1 0.571 0.813 0.437 1.0 O O23 1 0.929 0.813 0.937 1.0 O O24 1 0.590 0.545 0.206 1.0 O O25 1 0.910 0.545 0.706 1.0 O O26 1 0.410 0.455 0.794 1.0 O O27 1 0.090 0.455 0.294 1.0 [/CIF]

NaLiMg14

P-6m2

hexagonal

NaLiMg14 crystallizes in the hexagonal P-6m2 space group. Na(1) is bonded to six Mg(2,2) and six equivalent Mg(3) atoms to form NaMg12 cuboctahedra that share corners with six equivalent Na(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Li2Mg10 cuboctahedra; edges with six Mg(2,2)Na2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; faces with six Mg(2,2)Na2Mg10 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra. Li(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Na2Mg10 cuboctahedra; edges with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Li2Mg10 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent Na(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; corners with eight Mg(2,2)Na2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(2)Na2Mg10 cuboctahedra; faces with four equivalent Mg(1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)NaLiMg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Na(1); two equivalent Mg(4); four Mg(2,2); and four equivalent Mg(3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Na2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with four Mg(2,2)Na2Mg10 cuboctahedra; edges with eight equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with two equivalent Mg(1)Li2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(2,2)Na2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)NaLiMg10 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(2), and four equivalent Mg(3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg10 cuboctahedra, edges with two equivalent Na(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(2)Na2Mg10 cuboctahedra, edges with eight equivalent Mg(3)NaLiMg10 cuboctahedra, faces with two equivalent Na(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(2)Na2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)NaLiMg10 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to one Na(1); one Li(1); two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); and four equivalent Mg(3) atoms to form distorted MgNaLiMg10 cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)NaLiMg10 cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(1)Li2Mg10 cuboctahedra; edges with four Mg(2,2)Na2Mg10 cuboctahedra; edges with four equivalent Mg(3)NaLiMg10 cuboctahedra; a faceface with one Na(1)Mg12 cuboctahedra; a faceface with one Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Li2Mg10 cuboctahedra; faces with five Mg(2,2)Na2Mg10 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)NaLiMg10 cuboctahedra; edges with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with six Mg(2,2)Na2Mg10 cuboctahedra; edges with six equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Na(1)Mg12 cuboctahedra; faces with three equivalent Li(1)Mg12 cuboctahedra; faces with three equivalent Mg(1)Li2Mg10 cuboctahedra; faces with three Mg(2,2)Na2Mg10 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra.

NaLiMg14 crystallizes in the hexagonal P-6m2 space group. Na(1) is bonded to six Mg(2,2) and six equivalent Mg(3) atoms to form NaMg12 cuboctahedra that share corners with six equivalent Na(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Li2Mg10 cuboctahedra; edges with six Mg(2,2)Na2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; faces with six Mg(2,2)Na2Mg10 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra. All Na(1)-Mg(2,2) bond lengths are 3.23 Å. All Na(1)-Mg(3) bond lengths are 3.19 Å. Li(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Na2Mg10 cuboctahedra; edges with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Li2Mg10 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra. All Li(1)-Mg(1) bond lengths are 3.23 Å. All Li(1)-Mg(3) bond lengths are 3.13 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent Na(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Li2Mg10 cuboctahedra; corners with eight Mg(2,2)Na2Mg10 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(2)Na2Mg10 cuboctahedra; faces with four equivalent Mg(1)Li2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)NaLiMg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.17 Å. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent Na(1); two equivalent Mg(4); four Mg(2,2); and four equivalent Mg(3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Na2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Li2Mg10 cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with four Mg(2,2)Na2Mg10 cuboctahedra; edges with eight equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Na(1)Mg12 cuboctahedra; faces with two equivalent Mg(1)Li2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with four Mg(2,2)Na2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)NaLiMg10 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.15 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Mg(2)-Mg(2,2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.18 Å. In the third Mg site, Mg(2) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(2), and four equivalent Mg(3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg10 cuboctahedra, edges with two equivalent Na(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(2)Na2Mg10 cuboctahedra, edges with eight equivalent Mg(3)NaLiMg10 cuboctahedra, faces with two equivalent Na(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(2)Na2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)NaLiMg10 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.15 Å. All Mg(2)-Mg(3) bond lengths are 3.18 Å. In the fourth Mg site, Mg(3) is bonded to one Na(1); one Li(1); two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); and four equivalent Mg(3) atoms to form distorted MgNaLiMg10 cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)NaLiMg10 cuboctahedra; edges with two equivalent Na(1)Mg12 cuboctahedra; edges with two equivalent Li(1)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(1)Li2Mg10 cuboctahedra; edges with four Mg(2,2)Na2Mg10 cuboctahedra; edges with four equivalent Mg(3)NaLiMg10 cuboctahedra; a faceface with one Na(1)Mg12 cuboctahedra; a faceface with one Li(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Li2Mg10 cuboctahedra; faces with five Mg(2,2)Na2Mg10 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.23 Å. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg(3)-Mg(3) bond lengths. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)NaLiMg10 cuboctahedra; edges with six equivalent Mg(1)Li2Mg10 cuboctahedra; edges with six Mg(2,2)Na2Mg10 cuboctahedra; edges with six equivalent Mg(3)NaLiMg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Na(1)Mg12 cuboctahedra; faces with three equivalent Li(1)Mg12 cuboctahedra; faces with three equivalent Mg(1)Li2Mg10 cuboctahedra; faces with three Mg(2,2)Na2Mg10 cuboctahedra; and faces with six equivalent Mg(3)NaLiMg10 cuboctahedra.

[CIF] data_NaLiMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.466 _cell_length_b 6.466 _cell_length_c 10.186 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiMg14 _chemical_formula_sum 'Na1 Li1 Mg14' _cell_volume 368.785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.167 0.333 0.625 1.0 Li Li1 1 0.167 0.333 0.125 1.0 Mg Mg2 1 0.168 0.834 0.125 1.0 Mg Mg3 1 0.168 0.834 0.625 1.0 Mg Mg4 1 0.666 0.332 0.125 1.0 Mg Mg5 1 0.666 0.332 0.625 1.0 Mg Mg6 1 0.666 0.834 0.125 1.0 Mg Mg7 1 0.666 0.834 0.625 1.0 Mg Mg8 1 0.334 0.166 0.371 1.0 Mg Mg9 1 0.334 0.166 0.879 1.0 Mg Mg10 1 0.334 0.667 0.371 1.0 Mg Mg11 1 0.334 0.667 0.879 1.0 Mg Mg12 1 0.833 0.166 0.371 1.0 Mg Mg13 1 0.833 0.166 0.879 1.0 Mg Mg14 1 0.833 0.667 0.376 1.0 Mg Mg15 1 0.833 0.667 0.874 1.0 [/CIF]

ZrN

P-3m1

trigonal

ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing ZrN6 pentagonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing ZrN6 pentagonal pyramids. All Zr(1)-N(1) bond lengths are 2.33 Å. All Zr(1)-N(2) bond lengths are 2.29 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

[CIF] data_ZrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.209 _cell_length_b 3.209 _cell_length_c 5.517 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrN _chemical_formula_sum 'Zr2 N2' _cell_volume 49.201 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.667 0.333 0.745 1.0 Zr Zr1 1 0.333 0.667 0.255 1.0 N N2 1 0.000 0.000 0.000 1.0 N N3 1 0.000 0.000 0.500 1.0 [/CIF]

Na4Eu(GeSe3)2

C2

monoclinic

Na4Eu(GeSe3)2 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, edges with two equivalent Eu(1)Se6 octahedra, edges with three equivalent Na(2)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Na site, Na(2) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, edges with two equivalent Eu(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Na site, Na(3) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, edges with two equivalent Eu(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(2)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth Na site, Na(4) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with three equivalent Eu(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Eu(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form EuSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with three equivalent Na(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeNa4EuGe octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the second Se site, Se(2) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeNa4EuGe octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third Se site, Se(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeNa4EuGe octahedra. The corner-sharing octahedral tilt angles range from 0-88°.

Na4Eu(GeSe3)2 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, edges with two equivalent Eu(1)Se6 octahedra, edges with three equivalent Na(2)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Na(1)-Se(1) bond lengths are 3.05 Å. Both Na(1)-Se(2) bond lengths are 3.12 Å. Both Na(1)-Se(3) bond lengths are 3.09 Å. In the second Na site, Na(2) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, edges with two equivalent Eu(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Na(2)-Se(1) bond lengths are 3.12 Å. Both Na(2)-Se(2) bond lengths are 3.03 Å. Both Na(2)-Se(3) bond lengths are 3.10 Å. In the third Na site, Na(3) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Eu(1)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, edges with two equivalent Eu(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(2)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Na(3)-Se(1) bond lengths are 3.04 Å. Both Na(3)-Se(2) bond lengths are 3.05 Å. Both Na(3)-Se(3) bond lengths are 3.18 Å. In the fourth Na site, Na(4) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with three equivalent Eu(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Na(4)-Se(1) bond lengths are 3.13 Å. Both Na(4)-Se(2) bond lengths are 3.14 Å. Both Na(4)-Se(3) bond lengths are 3.13 Å. Eu(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form EuSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with three equivalent Na(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Eu(1)-Se(1) bond lengths are 3.12 Å. Both Eu(1)-Se(2) bond lengths are 3.12 Å. Both Eu(1)-Se(3) bond lengths are 3.11 Å. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. The Ge(1)-Se(1) bond length is 2.40 Å. The Ge(1)-Se(2) bond length is 2.40 Å. The Ge(1)-Se(3) bond length is 2.39 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeNa4EuGe octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the second Se site, Se(2) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeNa4EuGe octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third Se site, Se(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeNa4EuGe octahedra. The corner-sharing octahedral tilt angles range from 0-88°.

[CIF] data_Na4Eu(GeSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.203 _cell_length_b 7.203 _cell_length_c 8.081 _cell_angle_alpha 81.406 _cell_angle_beta 81.406 _cell_angle_gamma 119.839 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Eu(GeSe3)2 _chemical_formula_sum 'Na4 Eu1 Ge2 Se6' _cell_volume 347.163 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.673 0.327 0.000 1.0 Na Na1 1 0.327 0.673 0.000 1.0 Na Na2 1 0.000 1.000 0.000 1.0 Na Na3 1 0.834 0.166 0.500 1.0 Eu Eu4 1 0.166 0.834 0.500 1.0 Ge Ge5 1 0.551 0.551 0.341 1.0 Ge Ge6 1 0.449 0.449 0.659 1.0 Se Se7 1 0.901 0.584 0.251 1.0 Se Se8 1 0.580 0.899 0.250 1.0 Se Se9 1 0.101 0.420 0.750 1.0 Se Se10 1 0.416 0.099 0.749 1.0 Se Se11 1 0.267 0.265 0.250 1.0 Se Se12 1 0.735 0.733 0.750 1.0 [/CIF]

Sc(BaO3)2Sb

Fm-3m

cubic

Sc(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of four 7440-20-2 atoms and four 7440-36-0 atoms inside a BaO3 framework. In the BaO3 framework, Ba(1) is bonded to six equivalent O(1) atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Ba(1) atoms.

Sc(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of four 7440-20-2 atoms and four 7440-36-0 atoms inside a BaO3 framework. In the BaO3 framework, Ba(1) is bonded to six equivalent O(1) atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedra are not tilted. All Ba(1)-O(1) bond lengths are 2.36 Å. O(1) is bonded in a linear geometry to two equivalent Ba(1) atoms.

[CIF] data_Ba2ScSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.672 _cell_length_b 6.672 _cell_length_c 6.672 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ScSbO6 _chemical_formula_sum 'Ba2 Sc1 Sb1 O6' _cell_volume 210.023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.250 0.250 1.0 Ba Ba1 1 0.750 0.750 0.750 1.0 Sc Sc2 1 0.000 0.000 0.000 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 O O4 1 0.000 0.000 0.500 1.0 O O5 1 0.000 0.500 0.000 1.0 O O6 1 0.000 0.500 0.500 1.0 O O7 1 0.500 0.000 0.500 1.0 O O8 1 0.500 0.000 0.000 1.0 O O9 1 0.500 0.500 0.000 1.0 [/CIF]

Sr4GaSi3

Pmm2

orthorhombic

Sr4GaSi3 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one Ga(1), two equivalent Si(1), and four equivalent Si(2) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1), one Si(1), and four equivalent Si(3) atoms. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to four equivalent Ga(1), one Si(2), and two equivalent Si(3) atoms. In the fourth Sr site, Sr(4) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(2), and four equivalent Si(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to one Sr(1), two equivalent Sr(2), four equivalent Sr(3), and two equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sr(2), two equivalent Sr(1), four equivalent Sr(4), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Sr(3), two equivalent Sr(4), four equivalent Sr(1), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sr(4), two equivalent Sr(3), four equivalent Sr(2), and two equivalent Ga(1) atoms.

Sr4GaSi3 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one Ga(1), two equivalent Si(1), and four equivalent Si(2) atoms. The Sr(1)-Ga(1) bond length is 3.48 Å. Both Sr(1)-Si(1) bond lengths are 3.30 Å. All Sr(1)-Si(2) bond lengths are 3.28 Å. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1), one Si(1), and four equivalent Si(3) atoms. Both Sr(2)-Ga(1) bond lengths are 3.35 Å. The Sr(2)-Si(1) bond length is 3.41 Å. All Sr(2)-Si(3) bond lengths are 3.28 Å. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to four equivalent Ga(1), one Si(2), and two equivalent Si(3) atoms. All Sr(3)-Ga(1) bond lengths are 3.29 Å. The Sr(3)-Si(2) bond length is 3.45 Å. Both Sr(3)-Si(3) bond lengths are 3.37 Å. In the fourth Sr site, Sr(4) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(2), and four equivalent Si(1) atoms. The Sr(4)-Si(3) bond length is 3.40 Å. Both Sr(4)-Si(2) bond lengths are 3.31 Å. All Sr(4)-Si(1) bond lengths are 3.28 Å. Ga(1) is bonded in a 9-coordinate geometry to one Sr(1), two equivalent Sr(2), four equivalent Sr(3), and two equivalent Si(3) atoms. Both Ga(1)-Si(3) bond lengths are 2.55 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sr(2), two equivalent Sr(1), four equivalent Sr(4), and two equivalent Si(2) atoms. Both Si(1)-Si(2) bond lengths are 2.51 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Sr(3), two equivalent Sr(4), four equivalent Sr(1), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sr(4), two equivalent Sr(3), four equivalent Sr(2), and two equivalent Ga(1) atoms.

[CIF] data_Sr4GaSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.148 _cell_length_b 4.788 _cell_length_c 11.507 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4GaSi3 _chemical_formula_sum 'Sr4 Ga1 Si3' _cell_volume 228.530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.365 1.0 Sr Sr1 1 0.000 0.500 0.859 1.0 Sr Sr2 1 0.500 0.500 0.140 1.0 Sr Sr3 1 0.500 0.000 0.638 1.0 Ga Ga4 1 0.000 0.000 0.063 1.0 Si Si5 1 0.000 0.500 0.562 1.0 Si Si6 1 0.500 0.500 0.440 1.0 Si Si7 1 0.500 0.000 0.934 1.0 [/CIF]

Er2S3

P2_1/m

monoclinic

Er2S3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(6), two equivalent S(2), and three equivalent S(4) atoms to form ErS6 octahedra that share corners with three equivalent Er(4)S6 octahedra, corners with two equivalent Er(3)S7 pentagonal bipyramids, and edges with four equivalent Er(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and three equivalent S(1) atoms. In the third Er site, Er(3) is bonded to one S(2), one S(5), two equivalent S(1), and three equivalent S(3) atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one Er(4)S6 octahedra, corners with two equivalent Er(1)S6 octahedra, edges with two equivalent Er(4)S6 octahedra, and edges with four equivalent Er(3)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 37-51°. In the fourth Er site, Er(4) is bonded to one S(3), two equivalent S(5), and three equivalent S(6) atoms to form ErS6 octahedra that share corners with three equivalent Er(1)S6 octahedra, a cornercorner with one Er(3)S7 pentagonal bipyramid, edges with four equivalent Er(4)S6 octahedra, and edges with two equivalent Er(3)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Er(3) and three equivalent Er(2) atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent S(4)Er5 square pyramids, corners with two equivalent S(5)Er5 trigonal bipyramids, a cornercorner with one S(2)Er4 trigonal pyramid, corners with four equivalent S(3)Er4 trigonal pyramids, an edgeedge with one S(4)Er5 square pyramid, edges with three equivalent S(5)Er5 trigonal bipyramids, edges with four equivalent S(1)Er5 trigonal bipyramids, an edgeedge with one S(3)Er4 trigonal pyramid, and edges with two equivalent S(2)Er4 trigonal pyramids. In the second S site, S(2) is bonded to one Er(2), one Er(3), and two equivalent Er(1) atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent S(4)Er5 square pyramids, a cornercorner with one S(1)Er5 trigonal bipyramid, corners with three equivalent S(5)Er5 trigonal bipyramids, corners with two equivalent S(2)Er4 trigonal pyramids, corners with two equivalent S(6)Er4 trigonal pyramids, corners with three equivalent S(3)Er4 trigonal pyramids, edges with three equivalent S(4)Er5 square pyramids, and edges with two equivalent S(1)Er5 trigonal bipyramids. In the third S site, S(3) is bonded to one Er(4) and three equivalent Er(3) atoms to form distorted SEr4 trigonal pyramids that share a cornercorner with one S(5)Er5 trigonal bipyramid, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, corners with three equivalent S(2)Er4 trigonal pyramids, corners with three equivalent S(6)Er4 trigonal pyramids, an edgeedge with one S(1)Er5 trigonal bipyramid, edges with two equivalent S(5)Er5 trigonal bipyramids, and edges with two equivalent S(3)Er4 trigonal pyramids. In the fourth S site, S(4) is bonded to two equivalent Er(2) and three equivalent Er(1) atoms to form SEr5 square pyramids that share corners with two equivalent S(5)Er5 trigonal bipyramids, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(2)Er4 trigonal pyramids, corners with three equivalent S(6)Er4 trigonal pyramids, edges with four equivalent S(4)Er5 square pyramids, an edgeedge with one S(1)Er5 trigonal bipyramid, an edgeedge with one S(5)Er5 trigonal bipyramid, and edges with three equivalent S(2)Er4 trigonal pyramids. In the fifth S site, S(5) is bonded to one Er(3), two equivalent Er(2), and two equivalent Er(4) atoms to form SEr5 trigonal bipyramids that share corners with two equivalent S(4)Er5 square pyramids, corners with two equivalent S(1)Er5 trigonal bipyramids, a cornercorner with one S(3)Er4 trigonal pyramid, corners with three equivalent S(2)Er4 trigonal pyramids, corners with four equivalent S(6)Er4 trigonal pyramids, an edgeedge with one S(4)Er5 square pyramid, edges with two equivalent S(5)Er5 trigonal bipyramids, edges with three equivalent S(1)Er5 trigonal bipyramids, an edgeedge with one S(6)Er4 trigonal pyramid, and edges with two equivalent S(3)Er4 trigonal pyramids. In the sixth S site, S(6) is bonded to one Er(1) and three equivalent Er(4) atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent S(4)Er5 square pyramids, corners with four equivalent S(5)Er5 trigonal bipyramids, corners with two equivalent S(2)Er4 trigonal pyramids, corners with two equivalent S(6)Er4 trigonal pyramids, corners with three equivalent S(3)Er4 trigonal pyramids, an edgeedge with one S(5)Er5 trigonal bipyramid, and edges with two equivalent S(6)Er4 trigonal pyramids.

Er2S3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(6), two equivalent S(2), and three equivalent S(4) atoms to form ErS6 octahedra that share corners with three equivalent Er(4)S6 octahedra, corners with two equivalent Er(3)S7 pentagonal bipyramids, and edges with four equivalent Er(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Er(1)-S(6) bond length is 2.66 Å. Both Er(1)-S(2) bond lengths are 2.63 Å. There is one shorter (2.70 Å) and two longer (2.74 Å) Er(1)-S(4) bond lengths. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(5), and three equivalent S(1) atoms. The Er(2)-S(2) bond length is 2.85 Å. Both Er(2)-S(4) bond lengths are 2.98 Å. Both Er(2)-S(5) bond lengths are 2.94 Å. There are two shorter (2.77 Å) and one longer (2.86 Å) Er(2)-S(1) bond length. In the third Er site, Er(3) is bonded to one S(2), one S(5), two equivalent S(1), and three equivalent S(3) atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one Er(4)S6 octahedra, corners with two equivalent Er(1)S6 octahedra, edges with two equivalent Er(4)S6 octahedra, and edges with four equivalent Er(3)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 37-51°. The Er(3)-S(2) bond length is 2.66 Å. The Er(3)-S(5) bond length is 2.82 Å. Both Er(3)-S(1) bond lengths are 2.91 Å. There are two shorter (2.65 Å) and one longer (2.88 Å) Er(3)-S(3) bond length. In the fourth Er site, Er(4) is bonded to one S(3), two equivalent S(5), and three equivalent S(6) atoms to form ErS6 octahedra that share corners with three equivalent Er(1)S6 octahedra, a cornercorner with one Er(3)S7 pentagonal bipyramid, edges with four equivalent Er(4)S6 octahedra, and edges with two equivalent Er(3)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. The Er(4)-S(3) bond length is 2.64 Å. Both Er(4)-S(5) bond lengths are 2.74 Å. There are two shorter (2.68 Å) and one longer (2.73 Å) Er(4)-S(6) bond length. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Er(3) and three equivalent Er(2) atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent S(4)Er5 square pyramids, corners with two equivalent S(5)Er5 trigonal bipyramids, a cornercorner with one S(2)Er4 trigonal pyramid, corners with four equivalent S(3)Er4 trigonal pyramids, an edgeedge with one S(4)Er5 square pyramid, edges with three equivalent S(5)Er5 trigonal bipyramids, edges with four equivalent S(1)Er5 trigonal bipyramids, an edgeedge with one S(3)Er4 trigonal pyramid, and edges with two equivalent S(2)Er4 trigonal pyramids. In the second S site, S(2) is bonded to one Er(2), one Er(3), and two equivalent Er(1) atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent S(4)Er5 square pyramids, a cornercorner with one S(1)Er5 trigonal bipyramid, corners with three equivalent S(5)Er5 trigonal bipyramids, corners with two equivalent S(2)Er4 trigonal pyramids, corners with two equivalent S(6)Er4 trigonal pyramids, corners with three equivalent S(3)Er4 trigonal pyramids, edges with three equivalent S(4)Er5 square pyramids, and edges with two equivalent S(1)Er5 trigonal bipyramids. In the third S site, S(3) is bonded to one Er(4) and three equivalent Er(3) atoms to form distorted SEr4 trigonal pyramids that share a cornercorner with one S(5)Er5 trigonal bipyramid, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, corners with three equivalent S(2)Er4 trigonal pyramids, corners with three equivalent S(6)Er4 trigonal pyramids, an edgeedge with one S(1)Er5 trigonal bipyramid, edges with two equivalent S(5)Er5 trigonal bipyramids, and edges with two equivalent S(3)Er4 trigonal pyramids. In the fourth S site, S(4) is bonded to two equivalent Er(2) and three equivalent Er(1) atoms to form SEr5 square pyramids that share corners with two equivalent S(5)Er5 trigonal bipyramids, corners with four equivalent S(1)Er5 trigonal bipyramids, corners with two equivalent S(2)Er4 trigonal pyramids, corners with three equivalent S(6)Er4 trigonal pyramids, edges with four equivalent S(4)Er5 square pyramids, an edgeedge with one S(1)Er5 trigonal bipyramid, an edgeedge with one S(5)Er5 trigonal bipyramid, and edges with three equivalent S(2)Er4 trigonal pyramids. In the fifth S site, S(5) is bonded to one Er(3), two equivalent Er(2), and two equivalent Er(4) atoms to form SEr5 trigonal bipyramids that share corners with two equivalent S(4)Er5 square pyramids, corners with two equivalent S(1)Er5 trigonal bipyramids, a cornercorner with one S(3)Er4 trigonal pyramid, corners with three equivalent S(2)Er4 trigonal pyramids, corners with four equivalent S(6)Er4 trigonal pyramids, an edgeedge with one S(4)Er5 square pyramid, edges with two equivalent S(5)Er5 trigonal bipyramids, edges with three equivalent S(1)Er5 trigonal bipyramids, an edgeedge with one S(6)Er4 trigonal pyramid, and edges with two equivalent S(3)Er4 trigonal pyramids. In the sixth S site, S(6) is bonded to one Er(1) and three equivalent Er(4) atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent S(4)Er5 square pyramids, corners with four equivalent S(5)Er5 trigonal bipyramids, corners with two equivalent S(2)Er4 trigonal pyramids, corners with two equivalent S(6)Er4 trigonal pyramids, corners with three equivalent S(3)Er4 trigonal pyramids, an edgeedge with one S(5)Er5 trigonal bipyramid, and edges with two equivalent S(6)Er4 trigonal pyramids.

[CIF] data_Er2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.891 _cell_length_b 10.903 _cell_length_c 11.160 _cell_angle_alpha 108.863 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2S3 _chemical_formula_sum 'Er8 S12' _cell_volume 447.979 _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 0.250 0.339 0.916 1.0 Er Er1 1 0.750 0.661 0.084 1.0 Er Er2 1 0.250 0.457 0.310 1.0 Er Er3 1 0.750 0.543 0.690 1.0 Er Er4 1 0.250 0.818 0.497 1.0 Er Er5 1 0.750 0.182 0.503 1.0 Er Er6 1 0.250 0.067 0.168 1.0 Er Er7 1 0.750 0.933 0.832 1.0 S S8 1 0.250 0.390 0.538 1.0 S S9 1 0.750 0.610 0.462 1.0 S S10 1 0.250 0.691 0.249 1.0 S S11 1 0.750 0.309 0.751 1.0 S S12 1 0.250 0.023 0.387 1.0 S S13 1 0.750 0.977 0.613 1.0 S S14 1 0.250 0.581 0.902 1.0 S S15 1 0.750 0.419 0.098 1.0 S S16 1 0.750 0.246 0.277 1.0 S S17 1 0.250 0.754 0.723 1.0 S S18 1 0.750 0.898 0.063 1.0 S S19 1 0.250 0.102 0.937 1.0 [/CIF]

Cs2LiNbF6

Fm-3m

cubic

Cs2LiNbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Nb(1)F6 octahedra. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Nb(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to six equivalent F(1) atoms to form NbF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Li(1), and one Nb(1) atom.

Cs2LiNbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Nb(1)F6 octahedra. All Cs(1)-F(1) bond lengths are 3.12 Å. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Nb(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-F(1) bond lengths are 2.28 Å. Nb(1) is bonded to six equivalent F(1) atoms to form NbF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-F(1) bond lengths are 2.14 Å. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Li(1), and one Nb(1) atom.

[CIF] data_Cs2LiNbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.237 _cell_length_b 6.237 _cell_length_c 6.237 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2LiNbF6 _chemical_formula_sum 'Cs2 Li1 Nb1 F6' _cell_volume 171.582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Nb Nb3 1 0.000 0.000 0.000 1.0 F F4 1 0.758 0.242 0.242 1.0 F F5 1 0.242 0.242 0.758 1.0 F F6 1 0.242 0.758 0.758 1.0 F F7 1 0.242 0.758 0.242 1.0 F F8 1 0.758 0.242 0.758 1.0 F F9 1 0.758 0.758 0.242 1.0 [/CIF]

LaGaO3

Imma

orthorhombic

LaGaO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. La(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Ga(1) atoms.

LaGaO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. La(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. The La(1)-O(2) bond length is 2.39 Å. All La(1)-O(1) bond lengths are 2.51 Å. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. Both Ga(1)-O(2) bond lengths are 2.02 Å. All Ga(1)-O(1) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Ga(1) atoms.

[CIF] data_LaGaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.560 _cell_length_b 5.560 _cell_length_c 5.560 _cell_angle_alpha 120.241 _cell_angle_beta 119.596 _cell_angle_gamma 90.142 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaO3 _chemical_formula_sum 'La2 Ga2 O6' _cell_volume 121.684 _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 La La0 1 0.741 0.750 0.991 1.0 La La1 1 0.259 0.250 0.009 1.0 Ga Ga2 1 0.000 0.500 0.500 1.0 Ga Ga3 1 0.500 0.000 0.500 1.0 O O4 1 0.705 0.705 0.500 1.0 O O5 1 0.295 0.295 0.500 1.0 O O6 1 0.705 0.205 0.000 1.0 O O7 1 0.295 0.795 0.000 1.0 O O8 1 0.832 0.250 0.582 1.0 O O9 1 0.168 0.750 0.418 1.0 [/CIF]

Al2(CuS2)3

I-42d

tetragonal

Al2(CuS2)3 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, and corners with six equivalent Al(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Al(1)S4 tetrahedra. Al(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AlS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Al(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. In the second S site, S(2) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form corner-sharing SAl2Cu2 tetrahedra.

Al2(CuS2)3 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, and corners with six equivalent Al(1)S4 tetrahedra. Both Cu(1)-S(1) bond lengths are 2.25 Å. Both Cu(1)-S(2) bond lengths are 2.30 Å. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Al(1)S4 tetrahedra. All Cu(2)-S(1) bond lengths are 2.27 Å. Al(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AlS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Al(1)S4 tetrahedra, and corners with six equivalent Cu(1)S4 tetrahedra. Both Al(1)-S(1) bond lengths are 2.25 Å. Both Al(1)-S(2) bond lengths are 2.32 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. In the second S site, S(2) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form corner-sharing SAl2Cu2 tetrahedra.

[CIF] data_Al2(CuS2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.306 _cell_length_b 16.306 _cell_length_c 16.306 _cell_angle_alpha 161.596 _cell_angle_beta 161.596 _cell_angle_gamma 26.142 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2(CuS2)3 _chemical_formula_sum 'Al4 Cu6 S12' _cell_volume 432.041 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.919 0.419 0.500 1.0 Al Al1 1 0.581 0.081 0.500 1.0 Al Al2 1 0.831 0.831 0.000 1.0 Al Al3 1 0.169 0.169 0.000 1.0 Cu Cu4 1 0.331 0.331 0.000 1.0 Cu Cu5 1 0.000 0.000 0.000 1.0 Cu Cu6 1 0.669 0.669 0.000 1.0 Cu Cu7 1 0.750 0.250 0.500 1.0 Cu Cu8 1 0.419 0.919 0.500 1.0 Cu Cu9 1 0.081 0.581 0.500 1.0 S S10 1 0.537 0.038 0.993 1.0 S S11 1 0.213 0.706 0.001 1.0 S S12 1 0.875 0.377 0.002 1.0 S S13 1 0.623 0.625 0.498 1.0 S S14 1 0.294 0.294 0.507 1.0 S S15 1 0.962 0.956 0.499 1.0 S S16 1 0.044 0.544 0.007 1.0 S S17 1 0.706 0.212 0.999 1.0 S S18 1 0.375 0.873 0.998 1.0 S S19 1 0.127 0.125 0.502 1.0 S S20 1 0.788 0.787 0.493 1.0 S S21 1 0.456 0.463 0.501 1.0 [/CIF]

Cs2BeF4

Pnma

orthorhombic

Cs2BeF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to two equivalent F(2), three equivalent F(1), and four equivalent F(3) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to two equivalent F(1), three equivalent F(2), and six equivalent F(3) atoms. Be(1) is bonded in a tetrahedral geometry to one F(1), one F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Be(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Be(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Be(1) atom.

Cs2BeF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to two equivalent F(2), three equivalent F(1), and four equivalent F(3) atoms. There is one shorter (2.97 Å) and one longer (3.12 Å) Cs(1)-F(2) bond length. There is one shorter (3.04 Å) and two longer (3.25 Å) Cs(1)-F(1) bond lengths. There are two shorter (2.98 Å) and two longer (3.02 Å) Cs(1)-F(3) bond lengths. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to two equivalent F(1), three equivalent F(2), and six equivalent F(3) atoms. There is one shorter (3.15 Å) and one longer (3.51 Å) Cs(2)-F(1) bond length. There are two shorter (3.10 Å) and one longer (3.30 Å) Cs(2)-F(2) bond length. There are a spread of Cs(2)-F(3) bond distances ranging from 3.17-3.25 Å. Be(1) is bonded in a tetrahedral geometry to one F(1), one F(2), and two equivalent F(3) atoms. The Be(1)-F(1) bond length is 1.55 Å. The Be(1)-F(2) bond length is 1.57 Å. Both Be(1)-F(3) bond lengths are 1.56 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Be(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Be(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Be(1) atom.

[CIF] data_Cs2BeF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.116 _cell_length_b 8.127 _cell_length_c 10.711 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2BeF4 _chemical_formula_sum 'Cs8 Be4 F16' _cell_volume 532.410 _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 Cs Cs0 1 0.750 0.013 0.689 1.0 Cs Cs1 1 0.250 0.987 0.311 1.0 Cs Cs2 1 0.250 0.487 0.189 1.0 Cs Cs3 1 0.750 0.513 0.811 1.0 Cs Cs4 1 0.250 0.162 0.906 1.0 Cs Cs5 1 0.750 0.838 0.094 1.0 Cs Cs6 1 0.750 0.338 0.406 1.0 Cs Cs7 1 0.250 0.662 0.594 1.0 Be Be8 1 0.750 0.260 0.084 1.0 Be Be9 1 0.250 0.240 0.584 1.0 Be Be10 1 0.750 0.760 0.416 1.0 Be Be11 1 0.250 0.740 0.916 1.0 F F12 1 0.250 0.050 0.590 1.0 F F13 1 0.750 0.950 0.410 1.0 F F14 1 0.750 0.450 0.090 1.0 F F15 1 0.250 0.550 0.910 1.0 F F16 1 0.750 0.694 0.554 1.0 F F17 1 0.750 0.194 0.946 1.0 F F18 1 0.250 0.306 0.446 1.0 F F19 1 0.250 0.806 0.054 1.0 F F20 1 0.042 0.809 0.850 1.0 F F21 1 0.542 0.191 0.150 1.0 F F22 1 0.542 0.691 0.350 1.0 F F23 1 0.042 0.309 0.650 1.0 F F24 1 0.458 0.809 0.850 1.0 F F25 1 0.958 0.191 0.150 1.0 F F26 1 0.958 0.691 0.350 1.0 F F27 1 0.458 0.309 0.650 1.0 [/CIF]

Li9Mn2Co5O16

P-1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three 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(6), one O(8), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), 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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)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 Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the third Co site, Co(3) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)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 4-6°. 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), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li3MnCo2 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(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(7)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with three equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Co(1), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(8)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(2), one Li(5), two equivalent Li(3), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li4Co2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), two equivalent Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3Mn2Co octahedra, a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. The Li(1)-O(1) bond length is 2.11 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(7) bond length is 2.15 Å. The Li(1)-O(8) bond length is 2.05 Å. There is one shorter (2.19 Å) and one longer (2.23 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Li(2)-O(1) bond length is 2.28 Å. The Li(2)-O(4) bond length is 2.15 Å. The Li(2)-O(5) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.28 Å. There is one shorter (2.07 Å) and one longer (2.16 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(6), one O(8), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Li(3)-O(1) bond length is 2.31 Å. The Li(3)-O(2) bond length is 2.04 Å. The Li(3)-O(6) bond length is 2.26 Å. The Li(3)-O(8) bond length is 2.11 Å. There is one shorter (2.06 Å) and one longer (2.12 Å) Li(3)-O(5) bond length. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. The Li(4)-O(3) bond length is 2.25 Å. The Li(4)-O(4) bond length is 2.06 Å. The Li(4)-O(6) bond length is 2.12 Å. The Li(4)-O(8) bond length is 2.10 Å. Both Li(4)-O(7) bond lengths are 2.21 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(4), two equivalent O(5), 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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Li(5)-O(4) bond lengths are 2.10 Å. Both Li(5)-O(5) bond lengths are 2.18 Å. Both Li(5)-O(8) bond lengths are 2.11 Å. Mn(1) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.95 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn(1)-O(1) bond length. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn(1)-O(6) bond length. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)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 Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. The Co(1)-O(2) bond length is 2.03 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(4) bond length is 1.89 Å. The Co(1)-O(5) bond length is 1.96 Å. The Co(1)-O(6) bond length is 2.20 Å. The Co(1)-O(7) bond length is 2.06 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(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. The Co(2)-O(1) bond length is 2.17 Å. The Co(2)-O(2) bond length is 2.03 Å. The Co(2)-O(3) bond length is 2.07 Å. The Co(2)-O(5) bond length is 1.91 Å. The Co(2)-O(7) bond length is 2.06 Å. The Co(2)-O(8) bond length is 1.94 Å. In the third Co site, Co(3) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)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 4-6°. Both Co(3)-O(2) bond lengths are 2.05 Å. Both Co(3)-O(4) bond lengths are 2.06 Å. Both Co(3)-O(8) bond lengths are 1.99 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), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li3MnCo2 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(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(4), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(7)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with three equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Co(1), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(8)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(2), one Li(5), two equivalent Li(3), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li4Co2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), two equivalent Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3Mn2Co octahedra, a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with three equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.828 _cell_length_b 6.619 _cell_length_c 7.805 _cell_angle_alpha 86.244 _cell_angle_beta 79.421 _cell_angle_gamma 77.282 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 288.613 _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 0.563 0.623 0.127 1.0 Li Li1 1 0.689 0.867 0.385 1.0 Li Li2 1 0.437 0.377 0.873 1.0 Li Li3 1 0.311 0.133 0.615 1.0 Li Li4 1 0.185 0.864 0.385 1.0 Li Li5 1 0.063 0.620 0.135 1.0 Li Li6 1 0.937 0.380 0.865 1.0 Li Li7 1 0.815 0.136 0.615 1.0 Li Li8 1 0.000 0.500 0.500 1.0 Mn Mn9 1 0.750 0.999 0.001 1.0 Mn Mn10 1 0.250 0.001 0.999 1.0 Co Co11 1 0.874 0.264 0.260 1.0 Co Co12 1 0.126 0.736 0.740 1.0 Co Co13 1 0.365 0.258 0.262 1.0 Co Co14 1 0.500 0.500 0.500 1.0 Co Co15 1 0.635 0.742 0.738 1.0 O O16 1 0.473 0.946 0.163 1.0 O O17 1 0.595 0.195 0.434 1.0 O O18 1 0.341 0.715 0.926 1.0 O O19 1 0.221 0.452 0.690 1.0 O O20 1 0.105 0.179 0.419 1.0 O O21 1 0.973 0.946 0.165 1.0 O O22 1 0.839 0.710 0.932 1.0 O O23 1 0.703 0.451 0.685 1.0 O O24 1 0.659 0.285 0.074 1.0 O O25 1 0.779 0.548 0.310 1.0 O O26 1 0.527 0.054 0.837 1.0 O O27 1 0.405 0.805 0.566 1.0 O O28 1 0.297 0.549 0.315 1.0 O O29 1 0.161 0.290 0.068 1.0 O O30 1 0.027 0.054 0.835 1.0 O O31 1 0.895 0.821 0.581 1.0 [/CIF]

CaNiN

P4_2/mmc

tetragonal

CaNiN crystallizes in the tetragonal P4_2/mmc space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing NCa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

CaNiN crystallizes in the tetragonal P4_2/mmc space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. All Ca(1)-N(1) bond lengths are 2.50 Å. Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ni(1)-N(1) bond lengths are 1.77 Å. N(1) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing NCa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_CaNiN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.537 _cell_length_b 3.537 _cell_length_c 7.047 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNiN _chemical_formula_sum 'Ca2 Ni2 N2' _cell_volume 88.136 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.750 1.0 Ca Ca1 1 0.000 0.000 0.250 1.0 Ni Ni2 1 0.500 0.500 0.000 1.0 Ni Ni3 1 0.500 0.500 0.500 1.0 N N4 1 0.500 0.000 0.500 1.0 N N5 1 0.000 0.500 0.000 1.0 [/CIF]

LiGa5O8

Pmna

orthorhombic

LiGa5O8 is Spinel-like structured and crystallizes in the orthorhombic Pmna space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ga(1)O4 tetrahedra, edges with two equivalent Ga(2)O6 octahedra, and edges with four equivalent Ga(3)O6 octahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form GaO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ga(2)O6 octahedra, and corners with six equivalent Ga(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Ga site, Ga(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ga(3)O6 octahedra. In the third Ga site, Ga(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ga(2)O6 octahedra, and edges with two equivalent Ga(3)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ga(1), one Ga(2), and two equivalent Ga(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ga(1), one Ga(2), and one Ga(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ga(1), and two equivalent Ga(3) atoms.

LiGa5O8 is Spinel-like structured and crystallizes in the orthorhombic Pmna space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ga(1)O4 tetrahedra, edges with two equivalent Ga(2)O6 octahedra, and edges with four equivalent Ga(3)O6 octahedra. Both Li(1)-O(3) bond lengths are 2.08 Å. All Li(1)-O(2) bond lengths are 2.05 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form GaO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ga(2)O6 octahedra, and corners with six equivalent Ga(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Ga(1)-O(1) bond length is 1.90 Å. The Ga(1)-O(3) bond length is 1.86 Å. Both Ga(1)-O(2) bond lengths are 1.86 Å. In the second Ga site, Ga(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ga(3)O6 octahedra. Both Ga(2)-O(1) bond lengths are 2.00 Å. All Ga(2)-O(2) bond lengths are 1.97 Å. In the third Ga site, Ga(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ga(2)O6 octahedra, and edges with two equivalent Ga(3)O6 octahedra. Both Ga(3)-O(1) bond lengths are 2.06 Å. Both Ga(3)-O(2) bond lengths are 1.96 Å. Both Ga(3)-O(3) bond lengths are 1.95 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ga(1), one Ga(2), and two equivalent Ga(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ga(1), one Ga(2), and one Ga(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ga(1), and two equivalent Ga(3) atoms.

[CIF] data_LiGa5O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.774 _cell_length_b 5.868 _cell_length_c 8.190 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGa5O8 _chemical_formula_sum 'Li2 Ga10 O16' _cell_volume 277.491 _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 0.500 0.500 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Ga Ga2 1 0.757 0.000 0.884 1.0 Ga Ga3 1 0.000 0.000 0.500 1.0 Ga Ga4 1 0.270 0.750 0.750 1.0 Ga Ga5 1 0.730 0.250 0.250 1.0 Ga Ga6 1 0.243 0.000 0.116 1.0 Ga Ga7 1 0.757 0.500 0.616 1.0 Ga Ga8 1 0.730 0.750 0.250 1.0 Ga Ga9 1 0.270 0.250 0.750 1.0 Ga Ga10 1 0.000 0.500 0.000 1.0 Ga Ga11 1 0.243 0.500 0.384 1.0 O O12 1 0.981 0.000 0.257 1.0 O O13 1 0.241 0.738 0.988 1.0 O O14 1 0.491 0.500 0.746 1.0 O O15 1 0.759 0.238 0.488 1.0 O O16 1 0.509 0.500 0.254 1.0 O O17 1 0.241 0.762 0.512 1.0 O O18 1 0.019 0.000 0.743 1.0 O O19 1 0.759 0.262 0.012 1.0 O O20 1 0.241 0.238 0.512 1.0 O O21 1 0.981 0.500 0.243 1.0 O O22 1 0.759 0.738 0.012 1.0 O O23 1 0.491 0.000 0.754 1.0 O O24 1 0.241 0.262 0.988 1.0 O O25 1 0.509 0.000 0.246 1.0 O O26 1 0.759 0.762 0.488 1.0 O O27 1 0.019 0.500 0.757 1.0 [/CIF]

CeCuCd2

F-43m

cubic

CeCuCd2 crystallizes in the cubic F-43m space group. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cu(1), four equivalent Cd(1), and six equivalent Cd(2) atoms. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Ce(1) and four equivalent Cd(2) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Ce(1) and four equivalent Cd(2) atoms to form distorted edge-sharing CdCe4Cd4 tetrahedra. In the second Cd site, Cd(2) is bonded in a 14-coordinate geometry to six equivalent Ce(1), four equivalent Cu(1), and four equivalent Cd(1) atoms.

CeCuCd2 crystallizes in the cubic F-43m space group. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cu(1), four equivalent Cd(1), and six equivalent Cd(2) atoms. All Ce(1)-Cu(1) bond lengths are 3.05 Å. All Ce(1)-Cd(1) bond lengths are 3.05 Å. All Ce(1)-Cd(2) bond lengths are 3.52 Å. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Ce(1) and four equivalent Cd(2) atoms. All Cu(1)-Cd(2) bond lengths are 3.05 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Ce(1) and four equivalent Cd(2) atoms to form distorted edge-sharing CdCe4Cd4 tetrahedra. All Cd(1)-Cd(2) bond lengths are 3.05 Å. In the second Cd site, Cd(2) is bonded in a 14-coordinate geometry to six equivalent Ce(1), four equivalent Cu(1), and four equivalent Cd(1) atoms.

[CIF] data_CeCd2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.978 _cell_length_b 4.978 _cell_length_c 4.978 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCd2Cu _chemical_formula_sum 'Ce1 Cd2 Cu1' _cell_volume 87.224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.000 0.000 0.000 1.0 Cd Cd1 1 0.250 0.250 0.250 1.0 Cd Cd2 1 0.500 0.500 0.500 1.0 Cu Cu3 1 0.750 0.750 0.750 1.0 [/CIF]

CsLaHgSe3

Cmcm

orthorhombic

CsLaHgSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. La(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LaSe6 octahedra that share corners with two equivalent La(1)Se6 octahedra, edges with two equivalent La(1)Se6 octahedra, and edges with four equivalent Hg(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Hg(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form HgSe4 tetrahedra that share corners with two equivalent Hg(1)Se4 tetrahedra and edges with four equivalent La(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), two equivalent La(1), and two equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing SeCs2La2Hg2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent La(1), and one Hg(1) atom.

CsLaHgSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Both Cs(1)-Se(1) bond lengths are 3.68 Å. There are four shorter (3.83 Å) and two longer (3.99 Å) Cs(1)-Se(2) bond lengths. La(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LaSe6 octahedra that share corners with two equivalent La(1)Se6 octahedra, edges with two equivalent La(1)Se6 octahedra, and edges with four equivalent Hg(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Both La(1)-Se(1) bond lengths are 3.05 Å. All La(1)-Se(2) bond lengths are 3.04 Å. Hg(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form HgSe4 tetrahedra that share corners with two equivalent Hg(1)Se4 tetrahedra and edges with four equivalent La(1)Se6 octahedra. Both Hg(1)-Se(1) bond lengths are 2.79 Å. Both Hg(1)-Se(2) bond lengths are 2.62 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), two equivalent La(1), and two equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing SeCs2La2Hg2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent La(1), and one Hg(1) atom.

[CIF] data_CsLaHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.332 _cell_length_b 8.332 _cell_length_c 11.506 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 148.942 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLaHgSe3 _chemical_formula_sum 'Cs2 La2 Hg2 Se6' _cell_volume 412.127 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.256 0.744 0.750 1.0 Cs Cs1 1 0.744 0.256 0.250 1.0 La La2 1 0.000 0.000 0.500 1.0 La La3 1 0.000 0.000 0.000 1.0 Hg Hg4 1 0.458 0.542 0.250 1.0 Hg Hg5 1 0.542 0.458 0.750 1.0 Se Se6 1 0.062 0.938 0.250 1.0 Se Se7 1 0.938 0.062 0.750 1.0 Se Se8 1 0.623 0.377 0.552 1.0 Se Se9 1 0.623 0.377 0.948 1.0 Se Se10 1 0.377 0.623 0.052 1.0 Se Se11 1 0.377 0.623 0.448 1.0 [/CIF]

Re3Rh

P-6m2

hexagonal

Re3Rh crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form ReRe12 cuboctahedra that share corners with six equivalent Re(1)Re12 cuboctahedra, corners with twelve equivalent Rh(1)Re6Rh6 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with twelve equivalent Re(2)Re9Rh3 cuboctahedra, faces with two equivalent Rh(1)Re6Rh6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, and faces with twelve equivalent Re(2)Re9Rh3 cuboctahedra. In the second Re site, Re(2) is bonded to three equivalent Re(1), six equivalent Re(2), and three equivalent Rh(1) atoms to form distorted ReRe9Rh3 cuboctahedra that share corners with eighteen equivalent Re(2)Re9Rh3 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Re(2)Re9Rh3 cuboctahedra, edges with six equivalent Rh(1)Re6Rh6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, faces with six equivalent Rh(1)Re6Rh6 cuboctahedra, and faces with eight equivalent Re(2)Re9Rh3 cuboctahedra. Rh(1) is bonded to six equivalent Re(2) and six equivalent Rh(1) atoms to form distorted RhRe6Rh6 cuboctahedra that share corners with six equivalent Rh(1)Re6Rh6 cuboctahedra, corners with twelve equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Rh(1)Re6Rh6 cuboctahedra, edges with twelve equivalent Re(2)Re9Rh3 cuboctahedra, faces with two equivalent Re(1)Re12 cuboctahedra, faces with six equivalent Rh(1)Re6Rh6 cuboctahedra, and faces with twelve equivalent Re(2)Re9Rh3 cuboctahedra.

Re3Rh crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form ReRe12 cuboctahedra that share corners with six equivalent Re(1)Re12 cuboctahedra, corners with twelve equivalent Rh(1)Re6Rh6 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with twelve equivalent Re(2)Re9Rh3 cuboctahedra, faces with two equivalent Rh(1)Re6Rh6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, and faces with twelve equivalent Re(2)Re9Rh3 cuboctahedra. All Re(1)-Re(1) bond lengths are 2.78 Å. All Re(1)-Re(2) bond lengths are 2.74 Å. In the second Re site, Re(2) is bonded to three equivalent Re(1), six equivalent Re(2), and three equivalent Rh(1) atoms to form distorted ReRe9Rh3 cuboctahedra that share corners with eighteen equivalent Re(2)Re9Rh3 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Re(2)Re9Rh3 cuboctahedra, edges with six equivalent Rh(1)Re6Rh6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, faces with six equivalent Rh(1)Re6Rh6 cuboctahedra, and faces with eight equivalent Re(2)Re9Rh3 cuboctahedra. All Re(2)-Re(2) bond lengths are 2.78 Å. All Re(2)-Rh(1) bond lengths are 2.73 Å. Rh(1) is bonded to six equivalent Re(2) and six equivalent Rh(1) atoms to form distorted RhRe6Rh6 cuboctahedra that share corners with six equivalent Rh(1)Re6Rh6 cuboctahedra, corners with twelve equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Rh(1)Re6Rh6 cuboctahedra, edges with twelve equivalent Re(2)Re9Rh3 cuboctahedra, faces with two equivalent Re(1)Re12 cuboctahedra, faces with six equivalent Rh(1)Re6Rh6 cuboctahedra, and faces with twelve equivalent Re(2)Re9Rh3 cuboctahedra. All Rh(1)-Rh(1) bond lengths are 2.78 Å.

[CIF] data_Re3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.779 _cell_length_b 2.779 _cell_length_c 8.866 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Rh _chemical_formula_sum 'Re3 Rh1' _cell_volume 59.291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.667 0.333 0.500 1.0 Re Re1 1 0.333 0.667 0.249 1.0 Re Re2 1 0.333 0.667 0.751 1.0 Rh Rh3 1 0.667 0.333 0.000 1.0 [/CIF]

PbAs2S4

Pnma

orthorhombic

PbAs2S4 is Stibnite-derived structured and crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent As(1)S5 square pyramids, edges with two equivalent Pb(1)S6 pentagonal pyramids, and edges with three equivalent As(1)S5 square pyramids. There are two inequivalent As sites. In the first As site, As(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form AsS5 square pyramids that share corners with two equivalent Pb(1)S6 pentagonal pyramids, edges with three equivalent Pb(1)S6 pentagonal pyramids, and edges with four equivalent As(1)S5 square pyramids. In the second As site, As(2) is bonded in a 3-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Pb(1), two equivalent As(1), and two equivalent As(2) atoms to form distorted SAs4Pb square pyramids that share corners with two equivalent S(2)As3Pb2 square pyramids, edges with two equivalent S(1)As4Pb square pyramids, and edges with three equivalent S(2)As3Pb2 square pyramids. In the second S site, S(2) is bonded to two equivalent Pb(1) and three equivalent As(1) atoms to form distorted SAs3Pb2 square pyramids that share corners with two equivalent S(1)As4Pb square pyramids, edges with three equivalent S(1)As4Pb square pyramids, and edges with four equivalent S(2)As3Pb2 square pyramids. In the third S site, S(3) is bonded in a distorted water-like geometry to one Pb(1) and two equivalent As(2) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one As(2) atom.

PbAs2S4 is Stibnite-derived structured and crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent As(1)S5 square pyramids, edges with two equivalent Pb(1)S6 pentagonal pyramids, and edges with three equivalent As(1)S5 square pyramids. The Pb(1)-S(1) bond length is 2.96 Å. The Pb(1)-S(3) bond length is 3.11 Å. Both Pb(1)-S(2) bond lengths are 3.13 Å. Both Pb(1)-S(4) bond lengths are 2.86 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form AsS5 square pyramids that share corners with two equivalent Pb(1)S6 pentagonal pyramids, edges with three equivalent Pb(1)S6 pentagonal pyramids, and edges with four equivalent As(1)S5 square pyramids. Both As(1)-S(1) bond lengths are 2.51 Å. There is one shorter (2.30 Å) and two longer (2.76 Å) As(1)-S(2) bond lengths. In the second As site, As(2) is bonded in a 3-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. The As(2)-S(4) bond length is 2.28 Å. Both As(2)-S(1) bond lengths are 2.96 Å. Both As(2)-S(3) bond lengths are 2.43 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Pb(1), two equivalent As(1), and two equivalent As(2) atoms to form distorted SAs4Pb square pyramids that share corners with two equivalent S(2)As3Pb2 square pyramids, edges with two equivalent S(1)As4Pb square pyramids, and edges with three equivalent S(2)As3Pb2 square pyramids. In the second S site, S(2) is bonded to two equivalent Pb(1) and three equivalent As(1) atoms to form distorted SAs3Pb2 square pyramids that share corners with two equivalent S(1)As4Pb square pyramids, edges with three equivalent S(1)As4Pb square pyramids, and edges with four equivalent S(2)As3Pb2 square pyramids. In the third S site, S(3) is bonded in a distorted water-like geometry to one Pb(1) and two equivalent As(2) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one As(2) atom.

[CIF] data_As2PbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.767 _cell_length_b 9.467 _cell_length_c 18.630 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2PbS4 _chemical_formula_sum 'As8 Pb4 S16' _cell_volume 664.372 _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 As As0 1 0.250 0.837 0.994 1.0 As As1 1 0.250 0.337 0.506 1.0 As As2 1 0.750 0.163 0.006 1.0 As As3 1 0.750 0.663 0.494 1.0 As As4 1 0.750 0.500 0.882 1.0 As As5 1 0.750 0.000 0.618 1.0 As As6 1 0.250 0.500 0.118 1.0 As As7 1 0.250 1.000 0.382 1.0 Pb Pb8 1 0.250 0.157 0.814 1.0 Pb Pb9 1 0.250 0.657 0.686 1.0 Pb Pb10 1 0.750 0.843 0.186 1.0 Pb Pb11 1 0.750 0.343 0.314 1.0 S S12 1 0.250 0.305 0.954 1.0 S S13 1 0.250 0.805 0.546 1.0 S S14 1 0.750 0.695 0.046 1.0 S S15 1 0.750 0.195 0.454 1.0 S S16 1 0.750 0.991 0.919 1.0 S S17 1 0.750 0.491 0.581 1.0 S S18 1 0.250 0.009 0.081 1.0 S S19 1 0.250 0.509 0.419 1.0 S S20 1 0.250 0.652 0.853 1.0 S S21 1 0.250 0.152 0.647 1.0 S S22 1 0.750 0.348 0.147 1.0 S S23 1 0.750 0.848 0.353 1.0 S S24 1 0.250 0.127 0.278 1.0 S S25 1 0.250 0.627 0.222 1.0 S S26 1 0.750 0.873 0.722 1.0 S S27 1 0.750 0.373 0.778 1.0 [/CIF]

LiCr(CO3)2

R-3

trigonal

LiCr(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one C(1) atom.

LiCr(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li(1)-O(1) bond lengths are 2.21 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cr(1)-O(1) bond lengths are 2.03 Å. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All C(1)-O(1) bond lengths are 1.30 Å. O(1) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one C(1) atom.

[CIF] data_LiCr(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.667 _cell_length_b 4.667 _cell_length_c 5.738 _cell_angle_alpha 113.994 _cell_angle_beta 90.005 _cell_angle_gamma 119.995 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr(CO3)2 _chemical_formula_sum 'Li1 Cr1 C2 O6' _cell_volume 95.564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.244 0.487 0.731 1.0 C C1 1 0.756 0.513 0.269 1.0 Cr Cr2 1 0.500 1.000 0.500 1.0 Li Li3 1 0.000 0.000 1.000 1.0 O O4 1 0.040 0.781 0.266 1.0 O O5 1 0.514 0.474 0.734 1.0 O O6 1 0.260 0.774 0.734 1.0 O O7 1 0.740 0.226 0.266 1.0 O O8 1 0.486 0.526 0.266 1.0 O O9 1 0.960 0.219 0.734 1.0 [/CIF]

Li3VF6

R-3

trigonal

Li3VF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to six equivalent F(2) atoms. In the second V site, V(2) is bonded in an octahedral geometry to six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one V(2) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one V(1) atom.

Li3VF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. There are a spread of Li(1)-F(1) bond distances ranging from 1.95-2.28 Å. There are a spread of Li(1)-F(2) bond distances ranging from 2.02-2.19 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to six equivalent F(2) atoms. All V(1)-F(2) bond lengths are 1.97 Å. In the second V site, V(2) is bonded in an octahedral geometry to six equivalent F(1) atoms. All V(2)-F(1) bond lengths are 1.97 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one V(2) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one V(1) atom.

[CIF] data_Li3VF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.068 _cell_length_b 6.068 _cell_length_c 6.068 _cell_angle_alpha 91.384 _cell_angle_beta 91.384 _cell_angle_gamma 91.384 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3VF6 _chemical_formula_sum 'Li6 V2 F12' _cell_volume 223.195 _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 0.447 0.749 0.939 1.0 Li Li1 1 0.251 0.061 0.553 1.0 Li Li2 1 0.061 0.553 0.251 1.0 Li Li3 1 0.939 0.447 0.749 1.0 Li Li4 1 0.749 0.939 0.447 1.0 Li Li5 1 0.553 0.251 0.061 1.0 V V6 1 0.500 0.500 0.500 1.0 V V7 1 0.000 0.000 0.000 1.0 F F8 1 0.074 0.694 0.920 1.0 F F9 1 0.306 0.080 0.926 1.0 F F10 1 0.194 0.399 0.547 1.0 F F11 1 0.080 0.926 0.306 1.0 F F12 1 0.601 0.453 0.806 1.0 F F13 1 0.453 0.806 0.601 1.0 F F14 1 0.547 0.194 0.399 1.0 F F15 1 0.399 0.547 0.194 1.0 F F16 1 0.920 0.074 0.694 1.0 F F17 1 0.806 0.601 0.453 1.0 F F18 1 0.694 0.920 0.074 1.0 F F19 1 0.926 0.306 0.080 1.0 [/CIF]

Li3Co3SbO8

P-1

triclinic

Li3Co3SbO8 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) 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(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Co(4)O6 octahedra, edges with two equivalent Li(1)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 Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Co(4)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(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are four inequivalent Co sites. In the first Co site, Co(1) 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 CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Co site, Co(2) 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(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form SbO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Sb site, Sb(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form SbO6 octahedra that share 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 Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(3), and one Co(4) 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)Li2Co2Sb square pyramid, an edgeedge with one O(5)Li2Co2Sb square pyramid, an edgeedge with one O(8)Li2Co2Sb square pyramid, edges with three equivalent O(3)Li2Co2Sb square pyramids, edges with three equivalent O(6)Li2Co2Sb square pyramids, and edges with three equivalent O(7)Li2Co2Sb square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one Co(1), one Co(2), and one Co(4) 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)Li2Co2Sb square pyramid, an edgeedge with one O(6)Li2Co2Sb square pyramid, an edgeedge with one O(7)Li2Co2Sb square pyramid, edges with three equivalent O(4)Li2Co2Sb square pyramids, edges with three equivalent O(5)Li2Co2Sb square pyramids, and edges with three equivalent O(8)Li2Co2Sb square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Co(3), one Co(4), and one Sb(2) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(4)Li2Co2Sb square pyramids, corners with three equivalent O(3)Li2Co2Sb square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(6)Li2Co2Sb square pyramids, and edges with two equivalent O(7)Li2Co2Sb square pyramids. In the fourth O site, O(4) is bonded to one Li(3), one Li(5), one Co(2), one Co(4), and one Sb(1) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(3)Li2Co2Sb square pyramids, corners with three equivalent O(4)Li2Co2Sb square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li2Co2Sb square pyramids, and edges with two equivalent O(8)Li2Co2Sb square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(5), one Co(1), one Co(4), and one Sb(1) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(6)Li2Co2Sb square pyramids, corners with three equivalent O(5)Li2Co2Sb square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2Co2Sb square pyramids, and edges with two equivalent O(8)Li2Co2Sb square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Co(1), one Co(4), and one Sb(2) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(5)Li2Co2Sb square pyramids, corners with three equivalent O(6)Li2Co2Sb square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Sb square pyramids, and edges with two equivalent O(7)Li2Co2Sb square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Co(1), one Co(3), and one Sb(2) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, corners with two equivalent O(8)Li2Co2Sb square pyramids, corners with three equivalent O(7)Li2Co2Sb square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Sb square pyramids, and edges with two equivalent O(6)Li2Co2Sb square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Co(1), one Co(2), and one Sb(1) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, corners with two equivalent O(7)Li2Co2Sb square pyramids, corners with three equivalent O(8)Li2Co2Sb square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2Co2Sb square pyramids, and edges with two equivalent O(5)Li2Co2Sb square pyramids.

Li3Co3SbO8 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. Both Li(1)-O(1) bond lengths are 2.21 Å. Both Li(1)-O(6) bond lengths are 2.16 Å. Both Li(1)-O(7) bond lengths are 2.17 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. Both Li(2)-O(2) bond lengths are 2.24 Å. Both Li(2)-O(5) bond lengths are 2.16 Å. Both Li(2)-O(8) bond lengths are 2.16 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(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Li(3)-O(1) bond length is 2.24 Å. The Li(3)-O(2) bond length is 2.37 Å. The Li(3)-O(3) bond length is 2.12 Å. The Li(3)-O(4) bond length is 2.32 Å. The Li(3)-O(7) bond length is 2.21 Å. The Li(3)-O(8) bond length is 2.12 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Co(4)O6 octahedra, edges with two equivalent Li(1)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 Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(4)-O(1) bond lengths are 2.31 Å. Both Li(4)-O(3) bond lengths are 2.14 Å. Both Li(4)-O(6) bond lengths are 2.23 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Co(4)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(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Both Li(5)-O(2) bond lengths are 2.30 Å. Both Li(5)-O(4) bond lengths are 2.14 Å. Both Li(5)-O(5) bond lengths are 2.24 Å. There are four inequivalent Co sites. In the first Co site, Co(1) 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 CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. The Co(1)-O(1) bond length is 2.13 Å. The Co(1)-O(2) bond length is 2.13 Å. The Co(1)-O(5) bond length is 2.11 Å. The Co(1)-O(6) bond length is 2.11 Å. The Co(1)-O(7) bond length is 2.10 Å. The Co(1)-O(8) bond length is 2.08 Å. In the second Co site, Co(2) 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(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Co(2)-O(2) bond lengths are 1.93 Å. Both Co(2)-O(4) bond lengths are 1.99 Å. Both Co(2)-O(8) bond lengths are 2.22 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Both Co(3)-O(1) bond lengths are 1.97 Å. Both Co(3)-O(3) bond lengths are 2.11 Å. Both Co(3)-O(7) bond lengths are 2.13 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Co(4)-O(1) bond length is 1.98 Å. The Co(4)-O(2) bond length is 1.96 Å. The Co(4)-O(3) bond length is 2.11 Å. The Co(4)-O(4) bond length is 2.13 Å. The Co(4)-O(5) bond length is 2.10 Å. The Co(4)-O(6) bond length is 2.11 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form SbO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. Both Sb(1)-O(4) bond lengths are 2.03 Å. Both Sb(1)-O(5) bond lengths are 2.00 Å. Both Sb(1)-O(8) bond lengths are 1.99 Å. In the second Sb site, Sb(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form SbO6 octahedra that share 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 Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. Both Sb(2)-O(3) bond lengths are 2.02 Å. Both Sb(2)-O(6) bond lengths are 2.00 Å. Both Sb(2)-O(7) bond lengths are 2.00 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(3), and one Co(4) 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)Li2Co2Sb square pyramid, an edgeedge with one O(5)Li2Co2Sb square pyramid, an edgeedge with one O(8)Li2Co2Sb square pyramid, edges with three equivalent O(3)Li2Co2Sb square pyramids, edges with three equivalent O(6)Li2Co2Sb square pyramids, and edges with three equivalent O(7)Li2Co2Sb square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one Co(1), one Co(2), and one Co(4) 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)Li2Co2Sb square pyramid, an edgeedge with one O(6)Li2Co2Sb square pyramid, an edgeedge with one O(7)Li2Co2Sb square pyramid, edges with three equivalent O(4)Li2Co2Sb square pyramids, edges with three equivalent O(5)Li2Co2Sb square pyramids, and edges with three equivalent O(8)Li2Co2Sb square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Co(3), one Co(4), and one Sb(2) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(4)Li2Co2Sb square pyramids, corners with three equivalent O(3)Li2Co2Sb square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(6)Li2Co2Sb square pyramids, and edges with two equivalent O(7)Li2Co2Sb square pyramids. In the fourth O site, O(4) is bonded to one Li(3), one Li(5), one Co(2), one Co(4), and one Sb(1) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(3)Li2Co2Sb square pyramids, corners with three equivalent O(4)Li2Co2Sb square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li2Co2Sb square pyramids, and edges with two equivalent O(8)Li2Co2Sb square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(5), one Co(1), one Co(4), and one Sb(1) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(6)Li2Co2Sb square pyramids, corners with three equivalent O(5)Li2Co2Sb square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2Co2Sb square pyramids, and edges with two equivalent O(8)Li2Co2Sb square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Co(1), one Co(4), and one Sb(2) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(7)Li2Co2Sb square pyramid, a cornercorner with one O(8)Li2Co2Sb square pyramid, corners with two equivalent O(5)Li2Co2Sb square pyramids, corners with three equivalent O(6)Li2Co2Sb square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Sb square pyramids, and edges with two equivalent O(7)Li2Co2Sb square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Co(1), one Co(3), and one Sb(2) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, corners with two equivalent O(8)Li2Co2Sb square pyramids, corners with three equivalent O(7)Li2Co2Sb square pyramids, an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with two equivalent O(3)Li2Co2Sb square pyramids, and edges with two equivalent O(6)Li2Co2Sb square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Co(1), one Co(2), and one Sb(1) atom to form OLi2Co2Sb square pyramids that share a cornercorner with one O(3)Li2Co2Sb square pyramid, a cornercorner with one O(4)Li2Co2Sb square pyramid, a cornercorner with one O(5)Li2Co2Sb square pyramid, a cornercorner with one O(6)Li2Co2Sb square pyramid, corners with two equivalent O(7)Li2Co2Sb square pyramids, corners with three equivalent O(8)Li2Co2Sb square pyramids, an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li2Co2Sb square pyramids, and edges with two equivalent O(5)Li2Co2Sb square pyramids.

[CIF] data_Li3Co3SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.070 _cell_length_b 10.425 _cell_length_c 6.050 _cell_angle_alpha 72.916 _cell_angle_beta 120.018 _cell_angle_gamma 105.858 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Co3SbO8 _chemical_formula_sum 'Li6 Co6 Sb2 O16' _cell_volume 313.147 _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 1.000 0.500 1.0 Li Li1 1 0.500 0.500 1.000 1.0 Li Li2 1 0.745 0.755 0.744 1.0 Li Li3 1 0.255 0.245 0.256 1.0 Li Li4 1 0.500 0.000 0.500 1.0 Li Li5 1 0.000 0.500 1.000 1.0 Co Co6 1 0.253 0.750 0.253 1.0 Co Co7 1 0.747 0.250 0.747 1.0 Co Co8 1 1.000 0.500 0.500 1.0 Co Co9 1 0.500 0.000 1.000 1.0 Co Co10 1 0.750 0.749 0.247 1.0 Co Co11 1 0.250 0.251 0.753 1.0 Sb Sb12 1 0.500 0.500 0.500 1.0 Sb Sb13 1 0.000 0.000 1.000 1.0 O O14 1 0.380 0.128 0.665 1.0 O O15 1 0.887 0.626 0.173 1.0 O O16 1 0.620 0.872 0.335 1.0 O O17 1 0.113 0.374 0.828 1.0 O O18 1 0.650 0.884 0.887 1.0 O O19 1 0.140 0.391 0.393 1.0 O O20 1 0.350 0.116 0.113 1.0 O O21 1 0.859 0.609 0.607 1.0 O O22 1 0.393 0.623 0.153 1.0 O O23 1 0.892 0.122 0.652 1.0 O O24 1 0.607 0.377 0.847 1.0 O O25 1 0.108 0.878 0.348 1.0 O O26 1 0.127 0.883 0.892 1.0 O O27 1 0.610 0.379 0.386 1.0 O O28 1 0.873 0.117 0.108 1.0 O O29 1 0.390 0.621 0.614 1.0 [/CIF]

Mg3O(CO3)2

I-42m

tetragonal

Mg3O(CO3)2 crystallizes in the tetragonal I-42m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form MgO5 trigonal bipyramids that share corners with three equivalent Mg(1)O5 trigonal bipyramids and edges with two equivalent Mg(2)O6 octahedra. In the second Mg site, Mg(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra and edges with four equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Mg(2) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(1) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one C(1) atom.

Mg3O(CO3)2 crystallizes in the tetragonal I-42m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form MgO5 trigonal bipyramids that share corners with three equivalent Mg(1)O5 trigonal bipyramids and edges with two equivalent Mg(2)O6 octahedra. The Mg(1)-O(3) bond length is 1.94 Å. Both Mg(1)-O(1) bond lengths are 2.11 Å. Both Mg(1)-O(2) bond lengths are 2.06 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra and edges with four equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. Both Mg(2)-O(3) bond lengths are 2.04 Å. All Mg(2)-O(1) bond lengths are 2.13 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 1.32 Å. Both C(1)-O(1) bond lengths are 1.29 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Mg(2) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(1) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one C(1) atom.

[CIF] data_Mg3C2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.511 _cell_length_b 7.511 _cell_length_c 7.511 _cell_angle_alpha 107.095 _cell_angle_beta 107.095 _cell_angle_gamma 114.336 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3C2O7 _chemical_formula_sum 'Mg6 C4 O14' _cell_volume 324.388 _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 0.783 0.500 0.283 1.0 Mg Mg1 1 0.500 0.217 0.717 1.0 Mg Mg2 1 0.250 0.750 0.500 1.0 Mg Mg3 1 0.500 0.783 0.283 1.0 Mg Mg4 1 0.217 0.500 0.717 1.0 Mg Mg5 1 0.750 0.250 0.500 1.0 C C6 1 0.459 0.459 0.478 1.0 C C7 1 0.981 0.981 0.522 1.0 C C8 1 0.541 0.019 0.000 1.0 C C9 1 0.019 0.541 0.000 1.0 O O10 1 0.388 0.566 0.406 1.0 O O11 1 0.566 0.388 0.406 1.0 O O12 1 0.420 0.420 0.627 1.0 O O13 1 0.160 0.982 0.594 1.0 O O14 1 0.982 0.160 0.594 1.0 O O15 1 0.792 0.792 0.373 1.0 O O16 1 0.612 0.018 0.178 1.0 O O17 1 0.434 0.840 0.822 1.0 O O18 1 0.580 0.208 0.000 1.0 O O19 1 0.840 0.434 0.822 1.0 O O20 1 0.018 0.612 0.178 1.0 O O21 1 0.208 0.580 0.000 1.0 O O22 1 0.500 0.000 0.500 1.0 O O23 1 0.000 0.500 0.500 1.0 [/CIF]

Rb2CrCl4

I4/mmm

tetragonal

Rb2CrCl4 crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cl(1) atoms. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent Cl(1) atoms. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Rb(1) and two equivalent Cr(1) atoms.

Rb2CrCl4 crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cl(1) atoms. There are four shorter (3.14 Å) and four longer (3.50 Å) Rb(1)-Cl(1) bond lengths. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent Cl(1) atoms. All Cr(1)-Cl(1) bond lengths are 2.95 Å. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Rb(1) and two equivalent Cr(1) atoms.

[CIF] data_Rb2CrCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.259 _cell_length_b 8.259 _cell_length_c 8.259 _cell_angle_alpha 144.639 _cell_angle_beta 144.639 _cell_angle_gamma 50.874 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CrCl4 _chemical_formula_sum 'Rb2 Cr1 Cl4' _cell_volume 187.720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.732 0.732 0.000 1.0 Rb Rb1 1 0.268 0.268 0.000 1.0 Cr Cr2 1 0.000 0.000 0.000 1.0 Cl Cl3 1 0.395 0.895 0.500 1.0 Cl Cl4 1 0.895 0.395 0.500 1.0 Cl Cl5 1 0.605 0.105 0.500 1.0 Cl Cl6 1 0.105 0.605 0.500 1.0 [/CIF]

SrAcTl2

Fm-3m

cubic

SrAcTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Ac(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 Sr(1) and four equivalent Ac(1) atoms.

SrAcTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Sr(1)-Tl(1) bond lengths are 3.55 Å. Ac(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Ac(1)-Tl(1) bond lengths are 3.55 Å. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Sr(1) and four equivalent Ac(1) atoms.

[CIF] data_SrAcTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.796 _cell_length_b 5.796 _cell_length_c 5.796 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAcTl2 _chemical_formula_sum 'Sr1 Ac1 Tl2' _cell_volume 137.700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.750 0.750 0.750 1.0 Ac Ac1 1 0.250 0.250 0.250 1.0 Tl Tl2 1 0.000 0.000 0.000 1.0 Tl Tl3 1 0.500 0.500 0.500 1.0 [/CIF]

KClO4

Pnma

orthorhombic

KClO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1) and one Cl(1) atom. In the second O site, O(2) is bonded to three equivalent K(1) and one Cl(1) atom to form a mixture of distorted corner and edge-sharing OK3Cl tetrahedra. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Cl(1) atom. Cl(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms.

KClO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(2) atoms. The K(1)-O(1) bond length is 2.81 Å. There is one shorter (2.85 Å) and two longer (3.10 Å) K(1)-O(3) bond lengths. There are a spread of K(1)-O(2) bond distances ranging from 2.82-2.95 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1) and one Cl(1) atom. The O(1)-Cl(1) bond length is 1.44 Å. In the second O site, O(2) is bonded to three equivalent K(1) and one Cl(1) atom to form a mixture of distorted corner and edge-sharing OK3Cl tetrahedra. The O(2)-Cl(1) bond length is 1.45 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Cl(1) atom. The O(3)-Cl(1) bond length is 1.44 Å. Cl(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms.

[CIF] data_KClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.613 _cell_length_b 7.198 _cell_length_c 8.751 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KClO4 _chemical_formula_sum 'K4 Cl4 O16' _cell_volume 353.529 _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 0.250 0.160 0.681 1.0 K K1 1 0.750 0.840 0.319 1.0 K K2 1 0.750 0.660 0.819 1.0 K K3 1 0.250 0.340 0.181 1.0 Cl Cl4 1 0.250 0.688 0.569 1.0 Cl Cl5 1 0.750 0.312 0.431 1.0 Cl Cl6 1 0.750 0.188 0.931 1.0 Cl Cl7 1 0.250 0.812 0.069 1.0 O O8 1 0.250 0.593 0.425 1.0 O O9 1 0.750 0.407 0.575 1.0 O O10 1 0.750 0.093 0.075 1.0 O O11 1 0.250 0.907 0.925 1.0 O O12 1 0.540 0.195 0.419 1.0 O O13 1 0.040 0.805 0.581 1.0 O O14 1 0.460 0.695 0.081 1.0 O O15 1 0.960 0.305 0.919 1.0 O O16 1 0.250 0.944 0.194 1.0 O O17 1 0.750 0.056 0.806 1.0 O O18 1 0.750 0.444 0.306 1.0 O O19 1 0.250 0.556 0.694 1.0 O O20 1 0.040 0.695 0.081 1.0 O O21 1 0.540 0.305 0.919 1.0 O O22 1 0.960 0.195 0.419 1.0 O O23 1 0.460 0.805 0.581 1.0 [/CIF]

Er5Pt2Bi

I4/mcm

tetragonal

Er5Pt2Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to four equivalent Pt(1) and two equivalent Bi(1) atoms to form distorted corner-sharing ErBi2Pt4 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. In the second Er site, Er(2) is bonded in a 5-coordinate geometry to three equivalent Pt(1) and two equivalent Bi(1) atoms. Pt(1) is bonded in a 8-coordinate geometry to two equivalent Er(1) and six equivalent Er(2) atoms. Bi(1) is bonded in a distorted q6 geometry to two equivalent Er(1) and eight equivalent Er(2) atoms.

Er5Pt2Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to four equivalent Pt(1) and two equivalent Bi(1) atoms to form distorted corner-sharing ErBi2Pt4 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. All Er(1)-Pt(1) bond lengths are 2.98 Å. Both Er(1)-Bi(1) bond lengths are 3.40 Å. In the second Er site, Er(2) is bonded in a 5-coordinate geometry to three equivalent Pt(1) and two equivalent Bi(1) atoms. There is one shorter (2.90 Å) and two longer (2.93 Å) Er(2)-Pt(1) bond lengths. Both Er(2)-Bi(1) bond lengths are 3.31 Å. Pt(1) is bonded in a 8-coordinate geometry to two equivalent Er(1) and six equivalent Er(2) atoms. Bi(1) is bonded in a distorted q6 geometry to two equivalent Er(1) and eight equivalent Er(2) atoms.

[CIF] data_Er5BiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.709 _cell_length_b 7.708 _cell_length_c 8.719 _cell_angle_alpha 116.239 _cell_angle_beta 116.239 _cell_angle_gamma 89.990 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er5BiPt2 _chemical_formula_sum 'Er10 Bi2 Pt4' _cell_volume 404.351 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.000 0.000 0.000 1.0 Er Er1 1 0.500 0.500 1.000 1.0 Er Er2 1 0.291 0.791 0.271 1.0 Er Er3 1 0.480 0.291 0.271 1.0 Er Er4 1 0.791 0.980 0.271 1.0 Er Er5 1 0.520 0.709 0.729 1.0 Er Er6 1 0.209 0.020 0.729 1.0 Er Er7 1 0.020 0.520 0.729 1.0 Er Er8 1 0.709 0.209 0.729 1.0 Er Er9 1 0.980 0.480 0.271 1.0 Bi Bi10 1 0.250 0.250 0.500 1.0 Bi Bi11 1 0.750 0.750 0.500 1.0 Pt Pt12 1 0.360 0.860 0.000 1.0 Pt Pt13 1 0.140 0.360 1.000 1.0 Pt Pt14 1 0.860 0.640 0.000 1.0 Pt Pt15 1 0.640 0.140 1.000 1.0 [/CIF]

TiTe

P6_3/mmc

hexagonal

TiTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent Te(1) atoms to form a mixture of edge, face, and corner-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. Te(1) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing TeTi6 pentagonal pyramids.

TiTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent Te(1) atoms to form a mixture of edge, face, and corner-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ti(1)-Te(1) bond lengths are 2.80 Å. Te(1) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing TeTi6 pentagonal pyramids.

[CIF] data_TiTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.671 _cell_length_b 3.671 _cell_length_c 7.302 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTe _chemical_formula_sum 'Ti2 Te2' _cell_volume 85.216 _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 0.500 1.0 Ti Ti1 1 0.000 0.000 0.000 1.0 Te Te2 1 0.333 0.667 0.750 1.0 Te Te3 1 0.667 0.333 0.250 1.0 [/CIF]

Sr4(PdP)5

Cmcm

orthorhombic

Sr4(PdP)5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one Pd(3), one Pd(4), three equivalent Pd(1), two equivalent P(4), two equivalent P(5), and three equivalent P(1) atoms to form a mixture of edge and face-sharing SrP7Pd5 cuboctahedra. In the second Sr site, Sr(2) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), two equivalent Pd(5), one P(4), one P(5), two equivalent P(2), and two equivalent P(3) atoms. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 9-coordinate geometry to six equivalent Sr(1), one P(5), and two equivalent P(1) atoms. In the second Pd site, Pd(2) is bonded to four equivalent Sr(2), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. In the third Pd site, Pd(3) is bonded in a 9-coordinate geometry to two equivalent Sr(1), four equivalent Sr(2), one P(3), and two equivalent P(4) atoms. In the fourth Pd site, Pd(4) is bonded in a 9-coordinate geometry to two equivalent Sr(1), four equivalent Sr(2), one P(2), and two equivalent P(5) atoms. In the fifth Pd site, Pd(5) is bonded to four equivalent Sr(2), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to six equivalent Sr(1), two equivalent Pd(1), and one P(4) atom. In the second P site, P(2) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Pd(4), two equivalent Pd(2), and two equivalent Pd(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Pd(3), two equivalent Pd(2), and two equivalent Pd(5) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Sr(2), four equivalent Sr(1), two equivalent Pd(3), and one P(1) atom. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to two equivalent Sr(2), four equivalent Sr(1), one Pd(1), and two equivalent Pd(4) atoms.

Sr4(PdP)5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one Pd(3), one Pd(4), three equivalent Pd(1), two equivalent P(4), two equivalent P(5), and three equivalent P(1) atoms to form a mixture of edge and face-sharing SrP7Pd5 cuboctahedra. The Sr(1)-Pd(3) bond length is 3.20 Å. The Sr(1)-Pd(4) bond length is 3.19 Å. There is one shorter (3.18 Å) and two longer (3.23 Å) Sr(1)-Pd(1) bond lengths. Both Sr(1)-P(4) bond lengths are 3.24 Å. Both Sr(1)-P(5) bond lengths are 3.20 Å. There are two shorter (3.23 Å) and one longer (3.24 Å) Sr(1)-P(1) bond length. In the second Sr site, Sr(2) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), two equivalent Pd(5), one P(4), one P(5), two equivalent P(2), and two equivalent P(3) atoms. Both Sr(2)-Pd(2) bond lengths are 3.25 Å. Both Sr(2)-Pd(3) bond lengths are 3.27 Å. Both Sr(2)-Pd(4) bond lengths are 3.24 Å. There is one shorter (3.30 Å) and one longer (3.31 Å) Sr(2)-Pd(5) bond length. The Sr(2)-P(4) bond length is 3.28 Å. The Sr(2)-P(5) bond length is 3.26 Å. Both Sr(2)-P(2) bond lengths are 3.21 Å. Both Sr(2)-P(3) bond lengths are 3.21 Å. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 9-coordinate geometry to six equivalent Sr(1), one P(5), and two equivalent P(1) atoms. The Pd(1)-P(5) bond length is 2.43 Å. Both Pd(1)-P(1) bond lengths are 2.39 Å. In the second Pd site, Pd(2) is bonded to four equivalent Sr(2), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. Both Pd(2)-P(2) bond lengths are 2.55 Å. Both Pd(2)-P(3) bond lengths are 2.57 Å. In the third Pd site, Pd(3) is bonded in a 9-coordinate geometry to two equivalent Sr(1), four equivalent Sr(2), one P(3), and two equivalent P(4) atoms. The Pd(3)-P(3) bond length is 2.41 Å. Both Pd(3)-P(4) bond lengths are 2.39 Å. In the fourth Pd site, Pd(4) is bonded in a 9-coordinate geometry to two equivalent Sr(1), four equivalent Sr(2), one P(2), and two equivalent P(5) atoms. The Pd(4)-P(2) bond length is 2.39 Å. Both Pd(4)-P(5) bond lengths are 2.40 Å. In the fifth Pd site, Pd(5) is bonded to four equivalent Sr(2), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. Both Pd(5)-P(2) bond lengths are 2.48 Å. Both Pd(5)-P(3) bond lengths are 2.49 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to six equivalent Sr(1), two equivalent Pd(1), and one P(4) atom. The P(1)-P(4) bond length is 2.27 Å. In the second P site, P(2) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Pd(4), two equivalent Pd(2), and two equivalent Pd(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Pd(3), two equivalent Pd(2), and two equivalent Pd(5) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Sr(2), four equivalent Sr(1), two equivalent Pd(3), and one P(1) atom. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to two equivalent Sr(2), four equivalent Sr(1), one Pd(1), and two equivalent Pd(4) atoms.

[CIF] data_Sr4(PPd)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.913 _cell_length_b 15.913 _cell_length_c 8.660 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 164.971 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4(PPd)5 _chemical_formula_sum 'Sr8 P10 Pd10' _cell_volume 568.597 _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 0.194 0.806 0.504 1.0 Sr Sr1 1 0.806 0.194 0.496 1.0 Sr Sr2 1 0.806 0.194 0.004 1.0 Sr Sr3 1 0.194 0.806 0.996 1.0 Sr Sr4 1 0.421 0.579 0.000 1.0 Sr Sr5 1 0.579 0.421 0.500 1.0 Sr Sr6 1 0.579 0.421 1.000 1.0 Sr Sr7 1 0.421 0.579 0.500 1.0 P P8 1 0.729 0.271 0.250 1.0 P P9 1 0.957 0.043 0.250 1.0 P P10 1 0.956 0.044 0.750 1.0 P P11 1 0.043 0.957 0.750 1.0 P P12 1 0.044 0.956 0.250 1.0 P P13 1 0.343 0.657 0.750 1.0 P P14 1 0.657 0.343 0.250 1.0 P P15 1 0.656 0.344 0.750 1.0 P P16 1 0.271 0.729 0.750 1.0 P P17 1 0.344 0.656 0.250 1.0 Pd Pd18 1 0.266 0.734 0.250 1.0 Pd Pd19 1 0.734 0.266 0.750 1.0 Pd Pd20 1 0.000 0.000 0.500 1.0 Pd Pd21 1 0.120 0.880 0.250 1.0 Pd Pd22 1 0.880 0.120 0.750 1.0 Pd Pd23 1 0.882 0.118 0.250 1.0 Pd Pd24 1 0.118 0.882 0.750 1.0 Pd Pd25 1 0.500 0.500 0.250 1.0 Pd Pd26 1 0.500 0.500 0.750 1.0 Pd Pd27 1 0.000 0.000 0.000 1.0 [/CIF]

Dy5AgS8

I-4

tetragonal

Dy5AgS8 crystallizes in the tetragonal I-4 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Ag(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Dy(2), four equivalent Dy(1), and one Ag(1) atom to form a mixture of distorted face, corner, and edge-sharing SDy5Ag octahedra. The corner-sharing octahedral tilt angles range from 18-46°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Dy(2), four equivalent Dy(1), and one Ag(1) atom.

Dy5AgS8 crystallizes in the tetragonal I-4 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. There are a spread of Dy(1)-S(1) bond distances ranging from 2.74-3.08 Å. There are a spread of Dy(1)-S(2) bond distances ranging from 2.73-3.10 Å. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. All Dy(2)-S(1) bond lengths are 2.99 Å. All Dy(2)-S(2) bond lengths are 2.74 Å. Ag(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. All Ag(1)-S(1) bond lengths are 2.77 Å. All Ag(1)-S(2) bond lengths are 3.14 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Dy(2), four equivalent Dy(1), and one Ag(1) atom to form a mixture of distorted face, corner, and edge-sharing SDy5Ag octahedra. The corner-sharing octahedral tilt angles range from 18-46°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Dy(2), four equivalent Dy(1), and one Ag(1) atom.

[CIF] data_Dy5AgS8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.223 _cell_length_b 7.223 _cell_length_c 7.223 _cell_angle_alpha 109.607 _cell_angle_beta 109.607 _cell_angle_gamma 109.200 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy5AgS8 _chemical_formula_sum 'Dy5 Ag1 S8' _cell_volume 290.033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.747 0.129 0.112 1.0 Dy Dy1 1 0.366 0.253 0.382 1.0 Dy Dy2 1 0.016 0.634 0.888 1.0 Dy Dy3 1 0.500 0.500 0.000 1.0 Dy Dy4 1 0.871 0.984 0.618 1.0 Ag Ag5 1 0.250 0.750 0.500 1.0 S S6 1 0.623 0.733 0.752 1.0 S S7 1 0.118 0.359 0.614 1.0 S S8 1 0.641 0.255 0.760 1.0 S S9 1 0.496 0.882 0.240 1.0 S S10 1 0.981 0.871 0.248 1.0 S S11 1 0.267 0.019 0.890 1.0 S S12 1 0.129 0.377 0.110 1.0 S S13 1 0.745 0.504 0.386 1.0 [/CIF]

Dy2IrNi

Fm-3m

cubic

Dy2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Ni(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms.

Dy2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. Dy(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Ni(1) atoms. All Dy(1)-Ir(1) bond lengths are 2.95 Å. All Dy(1)-Ni(1) bond lengths are 2.95 Å. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms.

[CIF] data_Dy2NiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.825 _cell_length_b 4.825 _cell_length_c 4.825 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2NiIr _chemical_formula_sum 'Dy2 Ni1 Ir1' _cell_volume 79.433 _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 Dy Dy0 1 0.750 0.750 0.750 1.0 Dy Dy1 1 0.250 0.250 0.250 1.0 Ni Ni2 1 0.000 0.000 0.000 1.0 Ir Ir3 1 0.500 0.500 0.500 1.0 [/CIF]

LiFe2OF5

P3_1

trigonal

LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the trigonal P3_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent Fe(1)OF5 octahedra and corners with six equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.

LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the trigonal P3_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent Fe(1)OF5 octahedra and corners with six equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-F(1) bond length is 2.25 Å. The Li(1)-F(2) bond length is 2.17 Å. The Li(1)-F(3) bond length is 2.39 Å. The Li(1)-F(4) bond length is 2.21 Å. The Li(1)-F(5) bond length is 2.22 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. The Fe(1)-O(1) bond length is 1.86 Å. The Fe(1)-F(1) bond length is 2.05 Å. The Fe(1)-F(2) bond length is 2.02 Å. The Fe(1)-F(3) bond length is 2.01 Å. The Fe(1)-F(4) bond length is 2.00 Å. The Fe(1)-F(5) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Fe(2)-O(1) bond length is 1.86 Å. The Fe(2)-F(1) bond length is 2.01 Å. The Fe(2)-F(2) bond length is 2.02 Å. The Fe(2)-F(3) bond length is 2.04 Å. The Fe(2)-F(4) bond length is 2.02 Å. The Fe(2)-F(5) bond length is 2.00 Å. O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.

[CIF] data_LiFe2OF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.222 _cell_length_b 5.222 _cell_length_c 13.727 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe2OF5 _chemical_formula_sum 'Li3 Fe6 O3 F15' _cell_volume 324.208 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.311 0.643 0.005 1.0 Li Li1 1 0.357 0.668 0.338 1.0 Li Li2 1 0.332 0.689 0.671 1.0 Fe Fe3 1 0.650 0.313 0.829 1.0 Fe Fe4 1 0.687 0.336 0.162 1.0 Fe Fe5 1 0.664 0.350 0.495 1.0 Fe Fe6 1 0.002 0.019 0.162 1.0 Fe Fe7 1 0.981 0.983 0.495 1.0 Fe Fe8 1 0.017 0.998 0.829 1.0 O O9 1 0.332 0.017 0.760 1.0 O O10 1 0.684 0.668 0.426 1.0 O O11 1 0.983 0.316 0.093 1.0 F F12 1 0.345 0.310 0.244 1.0 F F13 1 0.334 0.319 0.912 1.0 F F14 1 0.319 0.301 0.576 1.0 F F15 1 0.333 0.014 0.424 1.0 F F16 1 0.334 0.017 0.089 1.0 F F17 1 0.699 0.019 0.909 1.0 F F18 1 0.690 0.035 0.577 1.0 F F19 1 0.681 0.015 0.246 1.0 F F20 1 0.681 0.667 0.091 1.0 F F21 1 0.683 0.666 0.756 1.0 F F22 1 0.986 0.319 0.757 1.0 F F23 1 0.983 0.317 0.423 1.0 F F24 1 0.965 0.655 0.910 1.0 F F25 1 0.981 0.681 0.242 1.0 F F26 1 0.985 0.666 0.579 1.0 [/CIF]

Ca2AgBi

Fm-3m

cubic

Ca2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Bi(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(1) atoms.

Ca2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Bi(1) atoms. All Ca(1)-Ag(1) bond lengths are 3.33 Å. All Ca(1)-Bi(1) bond lengths are 3.33 Å. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(1) atoms.

[CIF] data_Ca2AgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.431 _cell_length_b 5.431 _cell_length_c 5.431 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2AgBi _chemical_formula_sum 'Ca2 Ag1 Bi1' _cell_volume 113.261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.750 0.750 0.750 1.0 Ca Ca1 1 0.250 0.250 0.250 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 [/CIF]

K4MnO4

P-1

triclinic

K4MnO4 crystallizes in the triclinic P-1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the third K site, K(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the fourth K site, K(4) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent Mn(1)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, and edges with two equivalent K(4)O5 trigonal bipyramids. Mn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MnO4 tetrahedra that share corners with three equivalent K(4)O5 trigonal bipyramids and an edgeedge with one K(4)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(2), two equivalent K(1), two equivalent K(4), and one Mn(1) atom to form distorted edge-sharing OK5Mn octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), two equivalent K(4), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(4), two equivalent K(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), two equivalent K(3), and one Mn(1) atom.

K4MnO4 crystallizes in the triclinic P-1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The K(1)-O(3) bond length is 2.66 Å. The K(1)-O(4) bond length is 3.00 Å. There is one shorter (2.72 Å) and one longer (2.76 Å) K(1)-O(1) bond length. There is one shorter (2.75 Å) and one longer (2.88 Å) K(1)-O(2) bond length. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The K(2)-O(1) bond length is 2.69 Å. The K(2)-O(2) bond length is 2.81 Å. The K(2)-O(3) bond length is 2.87 Å. There is one shorter (2.69 Å) and one longer (2.74 Å) K(2)-O(4) bond length. In the third K site, K(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. There is one shorter (2.61 Å) and one longer (2.63 Å) K(3)-O(3) bond length. There is one shorter (2.60 Å) and one longer (2.68 Å) K(3)-O(4) bond length. In the fourth K site, K(4) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent Mn(1)O4 tetrahedra, an edgeedge with one Mn(1)O4 tetrahedra, and edges with two equivalent K(4)O5 trigonal bipyramids. The K(4)-O(3) bond length is 2.74 Å. There is one shorter (2.61 Å) and one longer (2.64 Å) K(4)-O(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) K(4)-O(2) bond length. Mn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MnO4 tetrahedra that share corners with three equivalent K(4)O5 trigonal bipyramids and an edgeedge with one K(4)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 1.78 Å. The Mn(1)-O(2) bond length is 1.80 Å. The Mn(1)-O(3) bond length is 1.80 Å. The Mn(1)-O(4) bond length is 1.80 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(2), two equivalent K(1), two equivalent K(4), and one Mn(1) atom to form distorted edge-sharing OK5Mn octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), two equivalent K(4), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(4), two equivalent K(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), two equivalent K(3), and one Mn(1) atom.

[CIF] data_K4MnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.239 _cell_length_b 6.419 _cell_length_c 9.381 _cell_angle_alpha 101.588 _cell_angle_beta 108.625 _cell_angle_gamma 67.219 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4MnO4 _chemical_formula_sum 'K8 Mn2 O8' _cell_volume 326.933 _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 0.035 0.777 0.624 1.0 K K1 1 0.965 0.223 0.376 1.0 K K2 1 0.585 0.756 0.844 1.0 K K3 1 0.415 0.244 0.156 1.0 K K4 1 0.770 0.249 0.966 1.0 K K5 1 0.230 0.751 0.034 1.0 K K6 1 0.511 0.279 0.562 1.0 K K7 1 0.489 0.721 0.438 1.0 Mn Mn8 1 0.157 0.266 0.751 1.0 Mn Mn9 1 0.843 0.734 0.249 1.0 O O10 1 0.299 0.040 0.629 1.0 O O11 1 0.701 0.960 0.371 1.0 O O12 1 0.131 0.544 0.342 1.0 O O13 1 0.869 0.456 0.658 1.0 O O14 1 0.327 0.454 0.807 1.0 O O15 1 0.673 0.546 0.193 1.0 O O16 1 0.172 0.095 0.888 1.0 O O17 1 0.828 0.905 0.112 1.0 [/CIF]

LiV2NiO6

C2

monoclinic

LiV2NiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-68°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra, an edgeedge with one Ni(2)O6 octahedra, and an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 pentagonal pyramids. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, an edgeedge with one Li(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OLiVNi2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom.

LiV2NiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. Both Li(1)-O(2) bond lengths are 2.15 Å. Both Li(1)-O(3) bond lengths are 2.30 Å. Both Li(1)-O(6) bond lengths are 2.41 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(5) atoms. Both Li(2)-O(1) bond lengths are 2.03 Å. Both Li(2)-O(5) bond lengths are 2.09 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-68°. The V(1)-O(2) bond length is 1.74 Å. The V(1)-O(4) bond length is 1.75 Å. The V(1)-O(5) bond length is 1.77 Å. The V(1)-O(6) bond length is 1.74 Å. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra, an edgeedge with one Ni(2)O6 octahedra, and an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 33-53°. The V(2)-O(1) bond length is 1.83 Å. The V(2)-O(3) bond length is 1.70 Å. The V(2)-O(4) bond length is 2.20 Å. The V(2)-O(5) bond length is 1.98 Å. The V(2)-O(6) bond length is 2.00 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 pentagonal pyramids. Both Ni(1)-O(1) bond lengths are 2.05 Å. Both Ni(1)-O(2) bond lengths are 2.10 Å. Both Ni(1)-O(3) bond lengths are 2.04 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, an edgeedge with one Li(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. Both Ni(2)-O(1) bond lengths are 2.07 Å. Both Ni(2)-O(2) bond lengths are 2.12 Å. Both Ni(2)-O(4) bond lengths are 2.12 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing OLiVNi2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Ni(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom.

[CIF] data_LiV2NiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.616 _cell_length_b 6.921 _cell_length_c 6.921 _cell_angle_alpha 102.483 _cell_angle_beta 72.020 _cell_angle_gamma 107.976 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2NiO6 _chemical_formula_sum 'Li2 V4 Ni2 O12' _cell_volume 241.227 _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 0.249 0.271 0.272 1.0 Li Li1 1 0.750 0.723 0.723 1.0 V V2 1 0.264 0.817 0.378 1.0 V V3 1 0.701 0.160 0.611 1.0 V V4 1 0.236 0.378 0.816 1.0 V V5 1 0.799 0.611 0.161 1.0 Ni Ni6 1 0.750 0.070 0.070 1.0 Ni Ni7 1 0.250 0.913 0.913 1.0 O O8 1 0.648 0.991 0.798 1.0 O O9 1 0.152 0.197 0.983 1.0 O O10 1 0.852 0.798 0.991 1.0 O O11 1 0.348 0.983 0.197 1.0 O O12 1 0.814 0.107 0.353 1.0 O O13 1 0.686 0.353 0.108 1.0 O O14 1 0.190 0.609 0.965 1.0 O O15 1 0.310 0.966 0.609 1.0 O O16 1 0.569 0.408 0.695 1.0 O O17 1 0.057 0.314 0.637 1.0 O O18 1 0.931 0.695 0.408 1.0 O O19 1 0.443 0.637 0.314 1.0 [/CIF]

Li7Mn2(CoO4)3

P-1

triclinic

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Mn(1)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, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(4), and three equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent O(4) 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(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one 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, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form CoO6 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 Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) 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(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, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3MnCo2 octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to three equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(4)Li5Mn octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), two equivalent Li(4), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(6) 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(6)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

Li7Mn2(CoO4)3 is Caswellsilverite-derived 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(2), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Li(1)-O(2) bond length is 2.24 Å. The Li(1)-O(4) bond length is 2.13 Å. There is one shorter (2.13 Å) and one longer (2.26 Å) Li(1)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.15 Å) Li(1)-O(6) bond length. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Mn(1)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, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Li(2)-O(1) bond length is 2.08 Å. There is one shorter (2.12 Å) and one longer (2.15 Å) Li(2)-O(2) bond length. There are a spread of Li(2)-O(5) bond distances ranging from 2.13-2.18 Å. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(4), and three equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. The Li(3)-O(6) bond length is 2.10 Å. Both Li(3)-O(4) bond lengths are 1.98 Å. There are a spread of Li(3)-O(3) bond distances ranging from 2.12-2.41 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent O(4) 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(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. Both Li(4)-O(1) bond lengths are 2.10 Å. There are two shorter (2.06 Å) and two longer (2.14 Å) Li(4)-O(4) bond lengths. Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one 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, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. The Mn(1)-O(4) bond length is 1.82 Å. The Mn(1)-O(5) bond length is 2.10 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn(1)-O(1) bond length. Both Mn(1)-O(3) bond lengths are 1.97 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form CoO6 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 Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Both Co(1)-O(6) bond lengths are 2.08 Å. There are two shorter (1.94 Å) and two longer (2.09 Å) Co(1)-O(2) bond lengths. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) 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(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, edges with two equivalent Co(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Co(2)-O(2) bond length is 2.06 Å. The Co(2)-O(3) bond length is 2.06 Å. There is one shorter (1.94 Å) and one longer (2.07 Å) Co(2)-O(5) bond length. There is one shorter (1.93 Å) and one longer (2.11 Å) Co(2)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3MnCo2 octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to three equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(4)Li5Mn octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), two equivalent Li(4), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(6) 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(6)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.

[CIF] data_Li7Mn2(CoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.902 _cell_length_b 7.768 _cell_length_c 10.232 _cell_angle_alpha 109.217 _cell_angle_beta 90.858 _cell_angle_gamma 98.562 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn2(CoO4)3 _chemical_formula_sum 'Li7 Mn2 Co3 O12' _cell_volume 214.849 _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 0.008 0.009 0.763 1.0 Li Li1 1 0.670 0.333 0.416 1.0 Li Li2 1 0.356 0.679 0.081 1.0 Li Li3 1 0.644 0.321 0.919 1.0 Li Li4 1 0.330 0.667 0.584 1.0 Li Li5 1 0.992 0.991 0.237 1.0 Li Li6 1 0.500 0.000 0.000 1.0 Mn Mn7 1 0.845 0.678 0.843 1.0 Mn Mn8 1 0.155 0.322 0.157 1.0 Co Co9 1 0.500 0.000 0.500 1.0 Co Co10 1 0.179 0.334 0.667 1.0 Co Co11 1 0.821 0.666 0.333 1.0 O O12 1 0.399 0.814 0.796 1.0 O O13 1 0.097 0.159 0.464 1.0 O O14 1 0.719 0.482 0.133 1.0 O O15 1 0.091 0.184 0.974 1.0 O O16 1 0.772 0.496 0.636 1.0 O O17 1 0.425 0.825 0.295 1.0 O O18 1 0.575 0.175 0.705 1.0 O O19 1 0.228 0.504 0.364 1.0 O O20 1 0.909 0.816 0.026 1.0 O O21 1 0.281 0.518 0.867 1.0 O O22 1 0.903 0.841 0.536 1.0 O O23 1 0.601 0.186 0.204 1.0 [/CIF]

Li9Mn2Co5O16

C2/m

monoclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Co(2)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, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. 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 Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)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(3)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 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 Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(5), 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 Li(3)O6 octahedra, edges with two equivalent Li(4)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 5-9°. In the second Co site, Co(2) is bonded to one O(1), one O(3), and four equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the third Co site, Co(3) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are six 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(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with six equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), one Li(4), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with six equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, and edges with six equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3MnCo2 octahedra, corners with three equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Co(1), and one Co(3) atom to form OLi4Co2 octahedra that share corners with three equivalent O(4)Li3MnCo2 octahedra, corners with three equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with three equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), one Co(3), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, and edges with six equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(2) bond length is 1.99 Å. Both Li(1)-O(4) bond lengths are 2.24 Å. Both Li(1)-O(5) bond lengths are 2.17 Å. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Co(2)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, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Li(2)-O(3) bond length is 2.13 Å. The Li(2)-O(6) bond length is 2.16 Å. Both Li(2)-O(4) bond lengths are 2.19 Å. Both Li(2)-O(5) bond lengths are 2.04 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 Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)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(3)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Li(3)-O(1) bond length is 2.28 Å. The Li(3)-O(2) bond length is 2.02 Å. The Li(3)-O(3) bond length is 2.34 Å. The Li(3)-O(4) bond length is 2.36 Å. The Li(3)-O(5) bond length is 2.09 Å. The Li(3)-O(6) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Both Li(4)-O(2) bond lengths are 2.16 Å. All Li(4)-O(5) bond lengths are 2.09 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 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 Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Mn(1)-O(1) bond lengths are 1.97 Å. Both Mn(1)-O(3) bond lengths are 1.95 Å. Both Mn(1)-O(4) bond lengths are 1.95 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(5), 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 Li(3)O6 octahedra, edges with two equivalent Li(4)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 5-9°. Both Co(1)-O(2) bond lengths are 1.99 Å. Both Co(1)-O(5) bond lengths are 1.98 Å. Both Co(1)-O(6) bond lengths are 2.08 Å. In the second Co site, Co(2) is bonded to one O(1), one O(3), and four equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. The Co(2)-O(1) bond length is 2.16 Å. The Co(2)-O(3) bond length is 2.14 Å. All Co(2)-O(4) bond lengths are 2.01 Å. In the third Co site, Co(3) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Co(3)-O(6) bond lengths are 1.95 Å. All Co(3)-O(5) bond lengths are 1.90 Å. There are six 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(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with six equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), one Li(4), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with six equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, and edges with six equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3MnCo2 octahedra, corners with three equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Co(1), and one Co(3) atom to form OLi4Co2 octahedra that share corners with three equivalent O(4)Li3MnCo2 octahedra, corners with three equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with three equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), one Co(3), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, and edges with six equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.106 _cell_length_b 5.843 _cell_length_c 10.204 _cell_angle_alpha 73.362 _cell_angle_beta 99.414 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 287.401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.247 0.619 0.262 1.0 Li Li1 1 0.753 0.381 0.738 1.0 Li Li2 1 0.258 0.121 0.259 1.0 Li Li3 1 0.759 0.371 0.269 1.0 Li Li4 1 0.241 0.140 0.731 1.0 Li Li5 1 0.759 0.860 0.269 1.0 Li Li6 1 0.742 0.879 0.741 1.0 Li Li7 1 0.241 0.629 0.731 1.0 Li Li8 1 0.000 0.500 0.500 1.0 Mn Mn9 1 0.000 0.000 0.000 1.0 Mn Mn10 1 0.000 0.500 0.000 1.0 Co Co11 1 0.500 0.745 0.500 1.0 Co Co12 1 0.500 0.255 0.500 1.0 Co Co13 1 0.500 0.251 0.998 1.0 Co Co14 1 0.000 0.000 0.500 1.0 Co Co15 1 0.500 0.749 0.002 1.0 O O16 1 0.901 0.692 0.116 1.0 O O17 1 0.395 0.439 0.621 1.0 O O18 1 0.898 0.194 0.112 1.0 O O19 1 0.358 0.444 0.108 1.0 O O20 1 0.865 0.175 0.608 1.0 O O21 1 0.358 0.948 0.108 1.0 O O22 1 0.352 0.943 0.615 1.0 O O23 1 0.865 0.717 0.608 1.0 O O24 1 0.605 0.561 0.379 1.0 O O25 1 0.099 0.308 0.884 1.0 O O26 1 0.648 0.057 0.385 1.0 O O27 1 0.135 0.283 0.392 1.0 O O28 1 0.642 0.052 0.892 1.0 O O29 1 0.135 0.825 0.392 1.0 O O30 1 0.102 0.806 0.888 1.0 O O31 1 0.642 0.556 0.892 1.0 [/CIF]

LiTiPd2

Fm-3m

cubic

LiTiPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Ti(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Ti(1) atoms.

LiTiPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. All Li(1)-Pd(1) bond lengths are 2.65 Å. Ti(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms. All Ti(1)-Pd(1) bond lengths are 2.65 Å. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Ti(1) atoms.

[CIF] data_LiTiPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.333 _cell_length_b 4.333 _cell_length_c 4.333 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiPd2 _chemical_formula_sum 'Li1 Ti1 Pd2' _cell_volume 57.544 _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 0.500 0.500 0.500 1.0 Ti Ti1 1 0.000 0.000 0.000 1.0 Pd Pd2 1 0.250 0.250 0.250 1.0 Pd Pd3 1 0.750 0.750 0.750 1.0 [/CIF]

Cu2CrIn

Fm-3m

cubic

Cu2CrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Cr(1) and four equivalent In(1) atoms. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cu(1) atoms.

Cu2CrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. All Cr(1)-Cu(1) bond lengths are 2.69 Å. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Cr(1) and four equivalent In(1) atoms. All Cu(1)-In(1) bond lengths are 2.69 Å. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cu(1) atoms.

[CIF] data_CrInCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.394 _cell_length_b 4.394 _cell_length_c 4.394 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrInCu2 _chemical_formula_sum 'Cr1 In1 Cu2' _cell_volume 59.993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.000 0.000 0.000 1.0 In In1 1 0.500 0.500 0.500 1.0 Cu Cu2 1 0.250 0.250 0.250 1.0 Cu Cu3 1 0.750 0.750 0.750 1.0 [/CIF]

NaGe3P3

Pmc2_1

orthorhombic

NaGe3P3 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one Ge(1), one P(1), two equivalent P(2), and two equivalent P(3) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to one Na(1), one Ge(2), and two equivalent P(3) atoms. In the second Ge site, Ge(2) is bonded in a 4-coordinate geometry to one Ge(1), one P(1), and two equivalent P(2) atoms. In the third Ge site, Ge(3) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form corner-sharing GeP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Na(1), one Ge(2), and two equivalent Ge(3) atoms to form distorted PNaGe3 trigonal pyramids that share corners with four equivalent P(3)Na2Ge3 trigonal bipyramids and corners with two equivalent P(1)NaGe3 trigonal pyramids. In the second P site, P(2) is bonded in a distorted pentagonal planar geometry to two equivalent Na(1), one Ge(3), and two equivalent Ge(2) atoms. In the third P site, P(3) is bonded to two equivalent Na(1), one Ge(3), and two equivalent Ge(1) atoms to form distorted PNa2Ge3 trigonal bipyramids that share corners with four equivalent P(1)NaGe3 trigonal pyramids and edges with two equivalent P(3)Na2Ge3 trigonal bipyramids.

NaGe3P3 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one Ge(1), one P(1), two equivalent P(2), and two equivalent P(3) atoms. The Na(1)-Ge(1) bond length is 3.05 Å. The Na(1)-P(1) bond length is 3.11 Å. Both Na(1)-P(2) bond lengths are 3.11 Å. Both Na(1)-P(3) bond lengths are 2.97 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to one Na(1), one Ge(2), and two equivalent P(3) atoms. The Ge(1)-Ge(2) bond length is 2.55 Å. Both Ge(1)-P(3) bond lengths are 2.40 Å. In the second Ge site, Ge(2) is bonded in a 4-coordinate geometry to one Ge(1), one P(1), and two equivalent P(2) atoms. The Ge(2)-P(1) bond length is 2.36 Å. Both Ge(2)-P(2) bond lengths are 2.38 Å. In the third Ge site, Ge(3) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form corner-sharing GeP4 tetrahedra. The Ge(3)-P(2) bond length is 2.33 Å. The Ge(3)-P(3) bond length is 2.32 Å. Both Ge(3)-P(1) bond lengths are 2.33 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Na(1), one Ge(2), and two equivalent Ge(3) atoms to form distorted PNaGe3 trigonal pyramids that share corners with four equivalent P(3)Na2Ge3 trigonal bipyramids and corners with two equivalent P(1)NaGe3 trigonal pyramids. In the second P site, P(2) is bonded in a distorted pentagonal planar geometry to two equivalent Na(1), one Ge(3), and two equivalent Ge(2) atoms. In the third P site, P(3) is bonded to two equivalent Na(1), one Ge(3), and two equivalent Ge(1) atoms to form distorted PNa2Ge3 trigonal bipyramids that share corners with four equivalent P(1)NaGe3 trigonal pyramids and edges with two equivalent P(3)Na2Ge3 trigonal bipyramids.

[CIF] data_Na(GeP)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.628 _cell_length_b 8.406 _cell_length_c 10.424 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na(GeP)3 _chemical_formula_sum 'Na2 Ge6 P6' _cell_volume 317.922 _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 0.000 0.633 0.502 1.0 Na Na1 1 0.000 0.367 0.002 1.0 Ge Ge2 1 0.000 0.293 0.715 1.0 Ge Ge3 1 0.000 0.707 0.215 1.0 Ge Ge4 1 0.000 0.001 0.648 1.0 Ge Ge5 1 0.000 0.999 0.148 1.0 Ge Ge6 1 0.500 0.817 0.914 1.0 Ge Ge7 1 0.500 0.183 0.414 1.0 P P8 1 0.000 0.772 0.778 1.0 P P9 1 0.000 0.228 0.278 1.0 P P10 1 0.500 0.933 0.511 1.0 P P11 1 0.500 0.067 0.011 1.0 P P12 1 0.500 0.370 0.578 1.0 P P13 1 0.500 0.630 0.078 1.0 [/CIF]

Gd3Sm

I4/mmm

tetragonal

Gd3Sm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to four equivalent Gd(1), four equivalent Gd(2), and four equivalent Sm(1) atoms to form GdSm4Gd8 cuboctahedra that share corners with twelve equivalent Gd(1)Sm4Gd8 cuboctahedra, edges with eight equivalent Gd(1)Sm4Gd8 cuboctahedra, edges with eight equivalent Gd(2)Sm4Gd8 cuboctahedra, edges with eight equivalent Sm(1)Gd12 cuboctahedra, faces with four equivalent Gd(2)Sm4Gd8 cuboctahedra, faces with four equivalent Sm(1)Gd12 cuboctahedra, and faces with ten equivalent Gd(1)Sm4Gd8 cuboctahedra. In the second Gd site, Gd(2) is bonded to eight equivalent Gd(1) and four equivalent Sm(1) atoms to form GdSm4Gd8 cuboctahedra that share corners with four equivalent Gd(2)Sm4Gd8 cuboctahedra, corners with eight equivalent Sm(1)Gd12 cuboctahedra, edges with eight equivalent Gd(2)Sm4Gd8 cuboctahedra, edges with sixteen equivalent Gd(1)Sm4Gd8 cuboctahedra, faces with four equivalent Gd(2)Sm4Gd8 cuboctahedra, faces with six equivalent Sm(1)Gd12 cuboctahedra, and faces with eight equivalent Gd(1)Sm4Gd8 cuboctahedra. Sm(1) is bonded to four equivalent Gd(2) and eight equivalent Gd(1) atoms to form SmGd12 cuboctahedra that share corners with four equivalent Sm(1)Gd12 cuboctahedra, corners with eight equivalent Gd(2)Sm4Gd8 cuboctahedra, edges with eight equivalent Sm(1)Gd12 cuboctahedra, edges with sixteen equivalent Gd(1)Sm4Gd8 cuboctahedra, faces with four equivalent Sm(1)Gd12 cuboctahedra, faces with six equivalent Gd(2)Sm4Gd8 cuboctahedra, and faces with eight equivalent Gd(1)Sm4Gd8 cuboctahedra.

Gd3Sm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to four equivalent Gd(1), four equivalent Gd(2), and four equivalent Sm(1) atoms to form GdSm4Gd8 cuboctahedra that share corners with twelve equivalent Gd(1)Sm4Gd8 cuboctahedra, edges with eight equivalent Gd(1)Sm4Gd8 cuboctahedra, edges with eight equivalent Gd(2)Sm4Gd8 cuboctahedra, edges with eight equivalent Sm(1)Gd12 cuboctahedra, faces with four equivalent Gd(2)Sm4Gd8 cuboctahedra, faces with four equivalent Sm(1)Gd12 cuboctahedra, and faces with ten equivalent Gd(1)Sm4Gd8 cuboctahedra. All Gd(1)-Gd(1) bond lengths are 3.60 Å. All Gd(1)-Gd(2) bond lengths are 3.61 Å. All Gd(1)-Sm(1) bond lengths are 3.61 Å. In the second Gd site, Gd(2) is bonded to eight equivalent Gd(1) and four equivalent Sm(1) atoms to form GdSm4Gd8 cuboctahedra that share corners with four equivalent Gd(2)Sm4Gd8 cuboctahedra, corners with eight equivalent Sm(1)Gd12 cuboctahedra, edges with eight equivalent Gd(2)Sm4Gd8 cuboctahedra, edges with sixteen equivalent Gd(1)Sm4Gd8 cuboctahedra, faces with four equivalent Gd(2)Sm4Gd8 cuboctahedra, faces with six equivalent Sm(1)Gd12 cuboctahedra, and faces with eight equivalent Gd(1)Sm4Gd8 cuboctahedra. All Gd(2)-Sm(1) bond lengths are 3.60 Å. Sm(1) is bonded to four equivalent Gd(2) and eight equivalent Gd(1) atoms to form SmGd12 cuboctahedra that share corners with four equivalent Sm(1)Gd12 cuboctahedra, corners with eight equivalent Gd(2)Sm4Gd8 cuboctahedra, edges with eight equivalent Sm(1)Gd12 cuboctahedra, edges with sixteen equivalent Gd(1)Sm4Gd8 cuboctahedra, faces with four equivalent Sm(1)Gd12 cuboctahedra, faces with six equivalent Gd(2)Sm4Gd8 cuboctahedra, and faces with eight equivalent Gd(1)Sm4Gd8 cuboctahedra.

[CIF] data_SmGd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.260 _cell_length_b 6.260 _cell_length_c 6.260 _cell_angle_alpha 131.947 _cell_angle_beta 131.947 _cell_angle_gamma 70.313 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmGd3 _chemical_formula_sum 'Sm1 Gd3' _cell_volume 132.984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.000 0.000 0.000 1.0 Gd Gd1 1 0.750 0.250 0.500 1.0 Gd Gd2 1 0.250 0.750 0.500 1.0 Gd Gd3 1 0.500 0.500 0.000 1.0 [/CIF]