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Ba(BeN)2

I4/mcm

tetragonal

Ba(BeN)2 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Be(1) and eight equivalent N(1) atoms. Be(1) is bonded in a trigonal planar geometry to four equivalent Ba(1) and three equivalent N(1) atoms. N(1) is bonded in a 3-coordinate geometry to four equivalent Ba(1) and three equivalent Be(1) atoms.

Ba(BeN)2 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Be(1) and eight equivalent N(1) atoms. All Ba(1)-Be(1) bond lengths are 3.07 Å. All Ba(1)-N(1) bond lengths are 2.99 Å. Be(1) is bonded in a trigonal planar geometry to four equivalent Ba(1) and three equivalent N(1) atoms. There is one shorter (1.64 Å) and two longer (1.68 Å) Be(1)-N(1) bond lengths. N(1) is bonded in a 3-coordinate geometry to four equivalent Ba(1) and three equivalent Be(1) atoms.

[CIF] data_Ba(BeN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.832 _cell_length_b 5.832 _cell_length_c 5.832 _cell_angle_alpha 121.915 _cell_angle_beta 121.915 _cell_angle_gamma 86.714 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(BeN)2 _chemical_formula_sum 'Ba2 Be4 N4' _cell_volume 135.973 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.000 1.0 Ba Ba1 1 0.250 0.250 0.000 1.0 Be Be2 1 0.129 0.629 0.757 1.0 Be Be3 1 0.629 0.871 0.500 1.0 Be Be4 1 0.371 0.129 0.500 1.0 Be Be5 1 0.871 0.371 0.243 1.0 N N6 1 0.166 0.334 0.500 1.0 N N7 1 0.666 0.166 0.832 1.0 N N8 1 0.834 0.666 0.500 1.0 N N9 1 0.334 0.834 0.168 1.0 [/CIF]

HgTlAsS3

I-42m

tetragonal

HgTlAsS3 crystallizes in the tetragonal I-42m space group. Hg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted HgS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra and corners with two equivalent Tl(2)S4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent S(2) atoms. In the second Tl site, Tl(2) is bonded to four equivalent S(1) atoms to form TlS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra. As(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to two equivalent Hg(1), one Tl(1), and one As(1) atom to form corner-sharing STlHg2As tetrahedra. In the second S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Tl(2), and one As(1) atom.

HgTlAsS3 crystallizes in the tetragonal I-42m space group. Hg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted HgS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra and corners with two equivalent Tl(2)S4 tetrahedra. Both Hg(1)-S(1) bond lengths are 2.55 Å. Both Hg(1)-S(2) bond lengths are 2.83 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent S(2) atoms. Both Tl(1)-S(2) bond lengths are 2.92 Å. In the second Tl site, Tl(2) is bonded to four equivalent S(1) atoms to form TlS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra. All Tl(2)-S(1) bond lengths are 3.02 Å. As(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. The As(1)-S(2) bond length is 2.35 Å. Both As(1)-S(1) bond lengths are 2.27 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded to two equivalent Hg(1), one Tl(1), and one As(1) atom to form corner-sharing STlHg2As tetrahedra. In the second S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Tl(2), and one As(1) atom.

[CIF] data_TlHgAsS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.816 _cell_length_b 9.816 _cell_length_c 9.816 _cell_angle_alpha 107.036 _cell_angle_beta 107.036 _cell_angle_gamma 114.461 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlHgAsS3 _chemical_formula_sum 'Tl4 Hg4 As4 S12' _cell_volume 723.955 _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 Tl Tl0 1 0.342 0.342 0.000 1.0 Tl Tl1 1 0.658 0.658 0.000 1.0 Tl Tl2 1 0.750 0.250 0.500 1.0 Tl Tl3 1 0.250 0.750 0.500 1.0 Hg Hg4 1 0.000 0.277 0.277 1.0 Hg Hg5 1 0.000 0.723 0.723 1.0 Hg Hg6 1 0.723 0.000 0.723 1.0 Hg Hg7 1 0.277 0.000 0.277 1.0 As As8 1 0.019 0.019 0.496 1.0 As As9 1 0.523 0.523 0.504 1.0 As As10 1 0.981 0.477 0.000 1.0 As As11 1 0.477 0.981 0.000 1.0 S S12 1 0.085 0.287 0.553 1.0 S S13 1 0.734 0.532 0.447 1.0 S S14 1 0.915 0.468 0.202 1.0 S S15 1 0.266 0.713 0.798 1.0 S S16 1 0.713 0.266 0.798 1.0 S S17 1 0.468 0.915 0.202 1.0 S S18 1 0.287 0.085 0.553 1.0 S S19 1 0.532 0.734 0.447 1.0 S S20 1 0.026 0.026 0.740 1.0 S S21 1 0.286 0.286 0.260 1.0 S S22 1 0.974 0.714 0.000 1.0 S S23 1 0.714 0.974 0.000 1.0 [/CIF]

KPO4

I-42d

tetragonal

KPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one P(1) atom.

KPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are four shorter (2.78 Å) and four longer (2.97 Å) K(1)-O(1) bond lengths. P(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All P(1)-O(1) bond lengths are 1.54 Å. O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one P(1) atom.

[CIF] data_KPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.561 _cell_length_b 6.561 _cell_length_c 6.561 _cell_angle_alpha 107.316 _cell_angle_beta 107.316 _cell_angle_gamma 113.874 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPO4 _chemical_formula_sum 'K2 P2 O8' _cell_volume 216.428 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.750 0.500 1.0 K K1 1 0.500 0.500 0.000 1.0 P P2 1 0.750 0.250 0.500 1.0 P P3 1 0.000 0.000 0.000 1.0 O O4 1 0.636 0.964 0.348 1.0 O O5 1 0.114 0.962 0.828 1.0 O O6 1 0.616 0.288 0.652 1.0 O O7 1 0.134 0.286 0.172 1.0 O O8 1 0.712 0.364 0.328 1.0 O O9 1 0.038 0.866 0.152 1.0 O O10 1 0.036 0.384 0.672 1.0 O O11 1 0.714 0.886 0.848 1.0 [/CIF]

Na5LiFe2P2(CO7)2

P1

triclinic

Na5LiFe2P2(CO7)2 crystallizes in the triclinic P1 space group. There are ten inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(23), one O(26), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(24), one O(25), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), and one O(8) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(10), one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(15), one O(16), one O(19), one O(21), one O(23), one O(26), and one O(27) atom. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(22), one O(23), one O(26), and one O(27) atom. In the ninth Na site, Na(9) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. In the tenth Na site, Na(10) is bonded in a 5-coordinate geometry to one O(21), one O(22), one O(28), one O(3), and one O(6) atom. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(17), one O(18), one O(20), and one O(28) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(27), and one O(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(18), one O(6), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom to form distorted FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(3)O6 octahedra and a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. In the third P site, P(3) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), and one C(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(6), and one C(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(10), one Na(5), one Na(6), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(3), one Na(4), one Li(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(10), one Na(5), one Na(6), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Na(5), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(6), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(5), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(6), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Na(3), one Na(4), one Fe(3), and one P(1) atom to form distorted corner-sharing ONa2FeP tetrahedra. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Na(5), one Na(6), one Fe(4), and one P(2) atom to form distorted corner-sharing ONa2FeP tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Na(7), one Na(8), one Fe(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Na(7), one Na(8), one Fe(1), and one P(3) atom to form distorted ONa2FeP tetrahedra that share corners with two equivalent O(23)Na3FeC trigonal bipyramids and a cornercorner with one O(22)Na2FeP trigonal pyramid. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(9), one Li(1), one Fe(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Na(9), one Li(1), one Fe(2), and one P(4) atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Na(7), one Na(9), one Li(2), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(10), one Na(7), one Na(9), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Na(10), one Na(8), one Fe(4), and one P(4) atom to form distorted ONa2FeP trigonal pyramids that share a cornercorner with one O(13)Na2FeP tetrahedra, a cornercorner with one O(16)Na2FeP tetrahedra, a cornercorner with one O(18)NaLiFeP tetrahedra, and a cornercorner with one O(23)Na3FeC trigonal bipyramid. In the twenty-third O site, O(23) is bonded to one Na(1), one Na(7), one Na(8), one Fe(3), and one C(3) atom to form distorted corner-sharing ONa3FeC trigonal bipyramids. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one Na(2), one Na(9), one Fe(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(2), one Na(9), one Fe(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 5-coordinate geometry to one Na(1), one Na(7), one Na(8), one Fe(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to one Na(7), one Na(8), one Li(2), and one C(1) atom. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Na(10), one Na(9), one Li(1), and one C(2) atom.

Na5LiFe2P2(CO7)2 crystallizes in the triclinic P1 space group. There are ten inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(23), one O(26), one O(7), and one O(8) atom. The Na(1)-O(1) bond length is 2.43 Å. The Na(1)-O(2) bond length is 2.76 Å. The Na(1)-O(23) bond length is 2.52 Å. The Na(1)-O(26) bond length is 2.33 Å. The Na(1)-O(7) bond length is 2.46 Å. The Na(1)-O(8) bond length is 2.47 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(24), one O(25), and one O(9) atom. The Na(2)-O(1) bond length is 2.73 Å. The Na(2)-O(10) bond length is 2.55 Å. The Na(2)-O(2) bond length is 2.44 Å. The Na(2)-O(24) bond length is 2.56 Å. The Na(2)-O(25) bond length is 2.29 Å. The Na(2)-O(9) bond length is 2.41 Å. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom. The Na(3)-O(1) bond length is 2.31 Å. The Na(3)-O(11) bond length is 2.46 Å. The Na(3)-O(12) bond length is 2.34 Å. The Na(3)-O(4) bond length is 2.69 Å. The Na(3)-O(5) bond length is 2.39 Å. The Na(3)-O(7) bond length is 2.89 Å. The Na(3)-O(9) bond length is 2.47 Å. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), and one O(8) atom. The Na(4)-O(1) bond length is 2.31 Å. The Na(4)-O(10) bond length is 2.46 Å. The Na(4)-O(11) bond length is 2.46 Å. The Na(4)-O(12) bond length is 2.36 Å. The Na(4)-O(4) bond length is 2.67 Å. The Na(4)-O(5) bond length is 2.41 Å. The Na(4)-O(8) bond length is 2.87 Å. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. The Na(5)-O(13) bond length is 2.40 Å. The Na(5)-O(14) bond length is 2.32 Å. The Na(5)-O(2) bond length is 2.31 Å. The Na(5)-O(3) bond length is 2.71 Å. The Na(5)-O(6) bond length is 2.57 Å. The Na(5)-O(7) bond length is 2.49 Å. The Na(5)-O(9) bond length is 2.82 Å. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(10), one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. The Na(6)-O(10) bond length is 2.90 Å. The Na(6)-O(13) bond length is 2.41 Å. The Na(6)-O(14) bond length is 2.31 Å. The Na(6)-O(2) bond length is 2.30 Å. The Na(6)-O(3) bond length is 2.72 Å. The Na(6)-O(6) bond length is 2.56 Å. The Na(6)-O(8) bond length is 2.50 Å. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(15), one O(16), one O(19), one O(21), one O(23), one O(26), and one O(27) atom. The Na(7)-O(15) bond length is 2.31 Å. The Na(7)-O(16) bond length is 2.46 Å. The Na(7)-O(19) bond length is 2.86 Å. The Na(7)-O(21) bond length is 2.55 Å. The Na(7)-O(23) bond length is 2.49 Å. The Na(7)-O(26) bond length is 2.61 Å. The Na(7)-O(27) bond length is 2.36 Å. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(22), one O(23), one O(26), and one O(27) atom. The Na(8)-O(15) bond length is 2.32 Å. The Na(8)-O(16) bond length is 2.42 Å. The Na(8)-O(22) bond length is 2.40 Å. The Na(8)-O(23) bond length is 2.41 Å. The Na(8)-O(26) bond length is 2.64 Å. The Na(8)-O(27) bond length is 2.37 Å. In the ninth Na site, Na(9) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. The Na(9)-O(17) bond length is 2.40 Å. The Na(9)-O(18) bond length is 2.48 Å. The Na(9)-O(19) bond length is 2.48 Å. The Na(9)-O(21) bond length is 2.77 Å. The Na(9)-O(24) bond length is 2.43 Å. The Na(9)-O(25) bond length is 2.61 Å. The Na(9)-O(28) bond length is 2.40 Å. In the tenth Na site, Na(10) is bonded in a 5-coordinate geometry to one O(21), one O(22), one O(28), one O(3), and one O(6) atom. The Na(10)-O(21) bond length is 2.45 Å. The Na(10)-O(22) bond length is 2.40 Å. The Na(10)-O(28) bond length is 2.35 Å. The Na(10)-O(3) bond length is 2.30 Å. The Na(10)-O(6) bond length is 2.65 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(17), one O(18), one O(20), and one O(28) atom. The Li(1)-O(17) bond length is 2.15 Å. The Li(1)-O(18) bond length is 2.12 Å. The Li(1)-O(20) bond length is 2.22 Å. The Li(1)-O(28) bond length is 2.14 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(27), and one O(4) atom. The Li(2)-O(19) bond length is 2.36 Å. The Li(2)-O(20) bond length is 2.23 Å. The Li(2)-O(27) bond length is 2.15 Å. The Li(2)-O(4) bond length is 2.10 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(16), one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Fe(1)-O(14) bond length is 2.18 Å. The Fe(1)-O(16) bond length is 2.13 Å. The Fe(1)-O(3) bond length is 2.32 Å. The Fe(1)-O(5) bond length is 2.21 Å. The Fe(1)-O(7) bond length is 2.14 Å. The Fe(1)-O(8) bond length is 2.14 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(18), one O(6), and one O(9) atom. The Fe(2)-O(10) bond length is 2.15 Å. The Fe(2)-O(12) bond length is 2.11 Å. The Fe(2)-O(18) bond length is 2.10 Å. The Fe(2)-O(6) bond length is 2.18 Å. The Fe(2)-O(9) bond length is 2.15 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom to form distorted FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(3)-O(11) bond length is 2.11 Å. The Fe(3)-O(17) bond length is 2.16 Å. The Fe(3)-O(19) bond length is 2.15 Å. The Fe(3)-O(20) bond length is 2.18 Å. The Fe(3)-O(23) bond length is 2.29 Å. The Fe(3)-O(25) bond length is 2.20 Å. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Fe(4)-O(13) bond length is 2.06 Å. The Fe(4)-O(15) bond length is 2.15 Å. The Fe(4)-O(21) bond length is 2.18 Å. The Fe(4)-O(22) bond length is 2.15 Å. The Fe(4)-O(24) bond length is 2.25 Å. The Fe(4)-O(26) bond length is 2.27 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. The C(1)-O(27) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.31 Å. The C(1)-O(5) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. The C(2)-O(28) bond length is 1.29 Å. The C(2)-O(4) bond length is 1.30 Å. The C(2)-O(6) bond length is 1.32 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. The C(3)-O(1) bond length is 1.29 Å. The C(3)-O(23) bond length is 1.31 Å. The C(3)-O(25) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. The C(4)-O(2) bond length is 1.29 Å. The C(4)-O(24) bond length is 1.30 Å. The C(4)-O(26) bond length is 1.31 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. The P(1)-O(11) bond length is 1.57 Å. The P(1)-O(15) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(3)O6 octahedra and a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(17) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(16) bond length is 1.56 Å. The P(3)-O(19) bond length is 1.56 Å. The P(3)-O(20) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(18) bond length is 1.58 Å. The P(4)-O(21) bond length is 1.55 Å. The P(4)-O(22) bond length is 1.55 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), and one C(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(6), and one C(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(10), one Na(5), one Na(6), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(3), one Na(4), one Li(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(10), one Na(5), one Na(6), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Na(5), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(6), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(5), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(6), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Na(3), one Na(4), one Fe(3), and one P(1) atom to form distorted corner-sharing ONa2FeP tetrahedra. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Na(5), one Na(6), one Fe(4), and one P(2) atom to form distorted corner-sharing ONa2FeP tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Na(7), one Na(8), one Fe(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Na(7), one Na(8), one Fe(1), and one P(3) atom to form distorted ONa2FeP tetrahedra that share corners with two equivalent O(23)Na3FeC trigonal bipyramids and a cornercorner with one O(22)Na2FeP trigonal pyramid. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(9), one Li(1), one Fe(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Na(9), one Li(1), one Fe(2), and one P(4) atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Na(7), one Na(9), one Li(2), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(10), one Na(7), one Na(9), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Na(10), one Na(8), one Fe(4), and one P(4) atom to form distorted ONa2FeP trigonal pyramids that share a cornercorner with one O(13)Na2FeP tetrahedra, a cornercorner with one O(16)Na2FeP tetrahedra, a cornercorner with one O(18)NaLiFeP tetrahedra, and a cornercorner with one O(23)Na3FeC trigonal bipyramid. In the twenty-third O site, O(23) is bonded to one Na(1), one Na(7), one Na(8), one Fe(3), and one C(3) atom to form distorted corner-sharing ONa3FeC trigonal bipyramids. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one Na(2), one Na(9), one Fe(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(2), one Na(9), one Fe(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 5-coordinate geometry to one Na(1), one Na(7), one Na(8), one Fe(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to one Na(7), one Na(8), one Li(2), and one C(1) atom. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Na(10), one Na(9), one Li(1), and one C(2) atom.

[CIF] data_Na5LiFe2P2(CO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.743 _cell_length_b 8.916 _cell_length_c 10.366 _cell_angle_alpha 88.898 _cell_angle_beta 89.943 _cell_angle_gamma 89.624 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5LiFe2P2(CO7)2 _chemical_formula_sum 'Na10 Li2 Fe4 P4 C4 O28' _cell_volume 623.067 _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 0.749 0.917 0.120 1.0 Na Na1 1 0.755 0.919 0.618 1.0 Na Na2 1 0.998 0.735 0.377 1.0 Na Na3 1 0.501 0.736 0.377 1.0 Na Na4 1 0.996 0.738 0.874 1.0 Na Na5 1 0.505 0.737 0.875 1.0 Na Na6 1 0.495 0.263 0.124 1.0 Na Na7 1 0.003 0.263 0.125 1.0 Na Na8 1 0.499 0.261 0.626 1.0 Na Na9 1 0.242 0.084 0.877 1.0 Li Li10 1 0.027 0.282 0.613 1.0 Li Li11 1 0.243 0.096 0.376 1.0 Fe Fe12 1 0.248 0.646 0.109 1.0 Fe Fe13 1 0.252 0.644 0.616 1.0 Fe Fe14 1 0.754 0.348 0.393 1.0 Fe Fe15 1 0.753 0.355 0.884 1.0 P P16 1 0.748 0.584 0.147 1.0 P P17 1 0.758 0.585 0.648 1.0 P P18 1 0.252 0.408 0.358 1.0 P P19 1 0.246 0.410 0.851 1.0 C C20 1 0.249 0.938 0.145 1.0 C C21 1 0.241 0.956 0.624 1.0 C C22 1 0.751 0.057 0.364 1.0 C C23 1 0.750 0.061 0.864 1.0 O O24 1 0.748 0.913 0.355 1.0 O O25 1 0.748 0.916 0.854 1.0 O O26 1 0.248 0.890 0.027 1.0 O O27 1 0.249 0.912 0.506 1.0 O O28 1 0.247 0.840 0.239 1.0 O O29 1 0.252 0.854 0.718 1.0 O O30 1 0.933 0.679 0.107 1.0 O O31 1 0.562 0.681 0.109 1.0 O O32 1 0.937 0.686 0.609 1.0 O O33 1 0.568 0.672 0.605 1.0 O O34 1 0.750 0.558 0.297 1.0 O O35 1 0.250 0.561 0.426 1.0 O O36 1 0.754 0.564 0.799 1.0 O O37 1 0.252 0.568 0.911 1.0 O O38 1 0.746 0.431 0.079 1.0 O O39 1 0.244 0.436 0.209 1.0 O O40 1 0.773 0.427 0.588 1.0 O O41 1 0.230 0.429 0.700 1.0 O O42 1 0.439 0.312 0.393 1.0 O O43 1 0.073 0.308 0.402 1.0 O O44 1 0.434 0.316 0.885 1.0 O O45 1 0.067 0.317 0.901 1.0 O O46 1 0.757 0.144 0.261 1.0 O O47 1 0.754 0.148 0.762 1.0 O O48 1 0.748 0.120 0.477 1.0 O O49 1 0.749 0.122 0.977 1.0 O O50 1 0.252 0.080 0.169 1.0 O O51 1 0.222 0.096 0.651 1.0 [/CIF]

BaSrDySbO6

F-43m

cubic

BaSrDySbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Dy(1), and one Sb(1) atom.

BaSrDySbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.99 Å. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Dy(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.99 Å. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Dy(1)-O(1) bond lengths are 2.23 Å. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Dy(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-O(1) bond lengths are 2.01 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Dy(1), and one Sb(1) atom.

[CIF] data_BaSrDySbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.984 _cell_length_b 5.984 _cell_length_c 5.984 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrDySbO6 _chemical_formula_sum 'Ba1 Sr1 Dy1 Sb1 O6' _cell_volume 151.509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.750 1.0 Sr Sr1 1 0.250 0.250 0.250 1.0 Dy Dy2 1 0.000 0.000 0.000 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 O O4 1 0.737 0.263 0.263 1.0 O O5 1 0.263 0.737 0.737 1.0 O O6 1 0.737 0.263 0.737 1.0 O O7 1 0.263 0.737 0.263 1.0 O O8 1 0.737 0.737 0.263 1.0 O O9 1 0.263 0.263 0.737 1.0 [/CIF]

Pd7Se4

P2_12_12

orthorhombic

Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted linear geometry to one Se(1) and one Se(3) atom. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the third Pd site, Pd(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. In the fourth Pd site, Pd(4) is bonded in a distorted T-shaped 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 in a 6-coordinate geometry to two equivalent Pd(1), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Pd(1), one Pd(2), one Pd(4), and two equivalent Pd(3) atoms.

Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted linear geometry to one Se(1) and one Se(3) atom. The Pd(1)-Se(1) bond length is 2.43 Å. The Pd(1)-Se(3) bond length is 2.41 Å. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent Se(2) and two equivalent Se(3) atoms. There is one shorter (2.61 Å) and one longer (2.70 Å) Pd(2)-Se(2) bond length. Both Pd(2)-Se(3) bond lengths are 2.59 Å. In the third Pd site, Pd(3) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. The Pd(3)-Se(1) bond length is 2.90 Å. The Pd(3)-Se(2) bond length is 2.59 Å. There is one shorter (2.46 Å) and one longer (2.47 Å) Pd(3)-Se(3) bond length. In the fourth Pd site, Pd(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Se(3) atom. The Pd(4)-Se(1) bond length is 2.45 Å. The Pd(4)-Se(2) bond length is 2.54 Å. The Pd(4)-Se(3) bond length is 2.46 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Pd(1), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Pd(1), one Pd(2), one Pd(4), and two equivalent Pd(3) atoms.

[CIF] data_Pd7Se4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.309 _cell_length_b 7.037 _cell_length_c 10.366 _cell_angle_alpha 90.001 _cell_angle_beta 89.999 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd7Se4 _chemical_formula_sum 'Pd14 Se8' _cell_volume 387.266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.661 0.874 0.632 1.0 Pd Pd1 1 0.661 0.126 0.367 1.0 Pd Pd2 1 0.339 0.374 0.868 1.0 Pd Pd3 1 0.339 0.626 0.133 1.0 Pd Pd4 1 0.323 0.000 1.000 1.0 Pd Pd5 1 0.677 0.500 0.500 1.0 Pd Pd6 1 0.006 0.914 0.226 1.0 Pd Pd7 1 0.006 0.086 0.774 1.0 Pd Pd8 1 0.994 0.414 0.274 1.0 Pd Pd9 1 0.994 0.586 0.726 1.0 Pd Pd10 1 0.351 0.810 0.417 1.0 Pd Pd11 1 0.351 0.190 0.583 1.0 Pd Pd12 1 0.649 0.310 0.083 1.0 Pd Pd13 1 0.649 0.690 0.917 1.0 Se Se14 1 0.000 0.000 0.500 1.0 Se Se15 1 1.000 0.500 0.000 1.0 Se Se16 1 0.169 0.500 0.500 1.0 Se Se17 1 0.831 0.000 1.000 1.0 Se Se18 1 0.684 0.675 0.280 1.0 Se Se19 1 0.684 0.325 0.720 1.0 Se Se20 1 0.316 0.175 0.220 1.0 Se Se21 1 0.316 0.825 0.780 1.0 [/CIF]

K2CoPb(NO2)6

Fmmm

orthorhombic

K2CoPb(NO2)6 crystallizes in the orthorhombic Fmmm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra and faces with four equivalent Pb(1)O12 cuboctahedra. Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Pb(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form PbO12 cuboctahedra that share faces with eight equivalent K(1)O12 cuboctahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(3) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(3) atoms. In the third N site, N(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(1) atoms. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(2) atoms. In the fifth N site, N(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent K(1), one Pb(1), and one N(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent K(1), one Pb(1), and one N(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to two equivalent K(1), one Pb(1), and one N(1) atom.

K2CoPb(NO2)6 crystallizes in the orthorhombic Fmmm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra and faces with four equivalent Pb(1)O12 cuboctahedra. All K(1)-O(1) bond lengths are 3.15 Å. All K(1)-O(2) bond lengths are 3.06 Å. All K(1)-O(3) bond lengths are 3.13 Å. Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both Co(1)-N(1) bond lengths are 1.95 Å. Both Co(1)-N(2) bond lengths are 2.02 Å. Both Co(1)-N(3) bond lengths are 2.20 Å. Pb(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form PbO12 cuboctahedra that share faces with eight equivalent K(1)O12 cuboctahedra. All Pb(1)-O(1) bond lengths are 2.84 Å. All Pb(1)-O(2) bond lengths are 2.85 Å. All Pb(1)-O(3) bond lengths are 2.85 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(3) atoms. The N(1)-Co(1) bond length is 1.95 Å. Both N(1)-O(3) bond lengths are 1.26 Å. In the second N site, N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(3) atoms. Both N(1)-O(3) bond lengths are 1.26 Å. In the third N site, N(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(1) atoms. Both N(2)-O(1) bond lengths are 1.26 Å. In the fourth N site, N(3) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(2) atoms. Both N(3)-O(2) bond lengths are 1.26 Å. In the fifth N site, N(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(1) atoms. The N(2)-Co(1) bond length is 2.02 Å. Both N(2)-O(1) bond lengths are 1.26 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent K(1), one Pb(1), and one N(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent K(1), one Pb(1), and one N(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to two equivalent K(1), one Pb(1), and one N(1) atom.

[CIF] data_K2CoPb(NO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.634 _cell_length_b 7.448 _cell_length_c 7.591 _cell_angle_alpha 60.989 _cell_angle_beta 58.585 _cell_angle_gamma 60.436 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CoPb(NO2)6 _chemical_formula_sum 'K2 Co1 Pb1 N6 O12' _cell_volume 304.927 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.250 0.250 1.0 K K1 1 0.750 0.750 0.750 1.0 Co Co2 1 0.000 0.000 0.000 1.0 Pb Pb3 1 0.500 0.500 0.500 1.0 N N4 1 0.187 0.813 0.813 1.0 N N5 1 0.810 0.810 0.190 1.0 N N6 1 0.800 0.200 0.800 1.0 N N7 1 0.200 0.800 0.200 1.0 N N8 1 0.190 0.190 0.810 1.0 N N9 1 0.813 0.187 0.187 1.0 O O10 1 0.355 0.149 0.645 1.0 O O11 1 0.851 0.645 0.149 1.0 O O12 1 0.159 0.638 0.362 1.0 O O13 1 0.645 0.851 0.355 1.0 O O14 1 0.149 0.355 0.851 1.0 O O15 1 0.150 0.850 0.653 1.0 O O16 1 0.362 0.841 0.159 1.0 O O17 1 0.638 0.159 0.841 1.0 O O18 1 0.347 0.653 0.850 1.0 O O19 1 0.653 0.347 0.150 1.0 O O20 1 0.841 0.362 0.638 1.0 O O21 1 0.850 0.150 0.347 1.0 [/CIF]

Li2FeCPO7

P-1

triclinic

Li2FeCPO7 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(10), one O(12), one O(13), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-74°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(3), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-76°. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(14), one O(5), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(13), one O(14), one O(3), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(14), and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(13), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one C(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(2), and one C(2) atom.

Li2FeCPO7 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(10), one O(12), one O(13), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-74°. The Li(1)-O(10) bond length is 1.96 Å. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(13) bond length is 2.10 Å. The Li(1)-O(6) bond length is 1.96 Å. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(7), and one O(8) atom. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(7) bond length is 1.97 Å. The Li(2)-O(8) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(3), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-76°. The Li(3)-O(11) bond length is 2.15 Å. The Li(3)-O(14) bond length is 2.13 Å. The Li(3)-O(3) bond length is 2.06 Å. The Li(3)-O(8) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(14), one O(5), and one O(9) atom. The Li(4)-O(10) bond length is 1.95 Å. The Li(4)-O(14) bond length is 2.02 Å. The Li(4)-O(5) bond length is 2.01 Å. The Li(4)-O(9) bond length is 2.09 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.21 Å. The Fe(1)-O(11) bond length is 2.01 Å. The Fe(1)-O(12) bond length is 2.09 Å. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(6) bond length is 2.09 Å. The Fe(1)-O(7) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(13), one O(14), one O(3), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The Fe(2)-O(13) bond length is 2.01 Å. The Fe(2)-O(14) bond length is 2.11 Å. The Fe(2)-O(3) bond length is 2.07 Å. The Fe(2)-O(4) bond length is 2.08 Å. The Fe(2)-O(5) bond length is 1.98 Å. The Fe(2)-O(9) bond length is 2.05 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(12) bond length is 1.31 Å. The C(1)-O(8) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(14), and one O(4) atom. The C(2)-O(10) bond length is 1.27 Å. The C(2)-O(14) bond length is 1.35 Å. The C(2)-O(4) bond length is 1.30 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. The P(1)-O(11) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(13), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.54 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one C(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(2), and one C(2) atom.

[CIF] data_Li2FePCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.073 _cell_length_b 8.456 _cell_length_c 12.834 _cell_angle_alpha 94.486 _cell_angle_beta 93.644 _cell_angle_gamma 95.525 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2FePCO7 _chemical_formula_sum 'Li8 Fe4 P4 C4 O28' _cell_volume 544.935 _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 0.244 0.258 0.282 1.0 Li Li1 1 0.283 0.919 0.098 1.0 Li Li2 1 0.208 0.249 0.776 1.0 Li Li3 1 0.127 0.219 0.508 1.0 Li Li4 1 0.717 0.081 0.902 1.0 Li Li5 1 0.873 0.781 0.492 1.0 Li Li6 1 0.792 0.751 0.224 1.0 Li Li7 1 0.756 0.742 0.718 1.0 Fe Fe8 1 0.301 0.656 0.877 1.0 Fe Fe9 1 0.323 0.661 0.377 1.0 Fe Fe10 1 0.699 0.344 0.123 1.0 Fe Fe11 1 0.677 0.339 0.623 1.0 P P12 1 0.239 0.584 0.122 1.0 P P13 1 0.216 0.575 0.622 1.0 P P14 1 0.761 0.416 0.878 1.0 P P15 1 0.784 0.425 0.378 1.0 C C16 1 0.170 0.936 0.858 1.0 C C17 1 0.249 0.950 0.378 1.0 C C18 1 0.830 0.064 0.142 1.0 C C19 1 0.751 0.050 0.622 1.0 O O20 1 0.418 0.915 0.883 1.0 O O21 1 0.360 0.428 0.094 1.0 O O22 1 0.393 0.677 0.221 1.0 O O23 1 0.481 0.899 0.392 1.0 O O24 1 0.324 0.412 0.589 1.0 O O25 1 0.383 0.654 0.720 1.0 O O26 1 0.259 0.698 0.033 1.0 O O27 1 0.085 0.073 0.857 1.0 O O28 1 0.226 0.682 0.530 1.0 O O29 1 0.205 0.095 0.382 1.0 O O30 1 0.059 0.452 0.855 1.0 O O31 1 0.990 0.195 0.160 1.0 O O32 1 0.082 0.456 0.352 1.0 O O33 1 0.951 0.169 0.640 1.0 O O34 1 0.010 0.805 0.840 1.0 O O35 1 0.941 0.548 0.145 1.0 O O36 1 0.049 0.831 0.360 1.0 O O37 1 0.918 0.544 0.648 1.0 O O38 1 0.915 0.927 0.143 1.0 O O39 1 0.741 0.302 0.967 1.0 O O40 1 0.795 0.905 0.618 1.0 O O41 1 0.774 0.318 0.470 1.0 O O42 1 0.640 0.572 0.906 1.0 O O43 1 0.582 0.085 0.117 1.0 O O44 1 0.617 0.346 0.280 1.0 O O45 1 0.676 0.588 0.411 1.0 O O46 1 0.519 0.101 0.608 1.0 O O47 1 0.607 0.323 0.779 1.0 [/CIF]

GdCu2

Imma

orthorhombic

GdCu2 crystallizes in the orthorhombic Imma space group. Gd(1) is bonded in a 12-coordinate geometry to twelve equivalent Cu(1) atoms. Cu(1) is bonded in a 10-coordinate geometry to six equivalent Gd(1) and four equivalent Cu(1) atoms.

GdCu2 crystallizes in the orthorhombic Imma space group. Gd(1) is bonded in a 12-coordinate geometry to twelve equivalent Cu(1) atoms. There are a spread of Gd(1)-Cu(1) bond distances ranging from 2.96-3.13 Å. Cu(1) is bonded in a 10-coordinate geometry to six equivalent Gd(1) and four equivalent Cu(1) atoms. There are a spread of Cu(1)-Cu(1) bond distances ranging from 2.48-2.70 Å.

[CIF] data_GdCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.303 _cell_length_b 5.450 _cell_length_c 5.449 _cell_angle_alpha 78.317 _cell_angle_beta 66.743 _cell_angle_gamma 66.744 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdCu2 _chemical_formula_sum 'Gd2 Cu4' _cell_volume 107.710 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.543 0.707 0.207 1.0 Gd Gd1 1 0.457 0.293 0.793 1.0 Cu Cu2 1 0.165 0.281 0.389 1.0 Cu Cu3 1 0.835 0.719 0.611 1.0 Cu Cu4 1 0.835 0.111 0.219 1.0 Cu Cu5 1 0.165 0.889 0.781 1.0 [/CIF]

LiCa2ReO6

Fm-3m

cubic

LiCa2ReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. Re(1) is bonded to six equivalent O(1) atoms to form ReO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Li(1), four equivalent Ca(1), and one Re(1) atom.

LiCa2ReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-O(1) bond lengths are 2.01 Å. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.76 Å. Re(1) is bonded to six equivalent O(1) atoms to form ReO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Re(1)-O(1) bond lengths are 1.89 Å. O(1) is bonded in a distorted linear geometry to one Li(1), four equivalent Ca(1), and one Re(1) atom.

[CIF] data_LiCa2ReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.512 _cell_length_b 5.512 _cell_length_c 5.512 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2ReO6 _chemical_formula_sum 'Li1 Ca2 Re1 O6' _cell_volume 118.392 _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 Ca Ca1 1 0.750 0.750 0.750 1.0 Ca Ca2 1 0.250 0.250 0.250 1.0 Re Re3 1 0.000 0.000 0.000 1.0 O O4 1 0.758 0.758 0.242 1.0 O O5 1 0.242 0.242 0.758 1.0 O O6 1 0.758 0.242 0.758 1.0 O O7 1 0.242 0.758 0.242 1.0 O O8 1 0.242 0.758 0.758 1.0 O O9 1 0.758 0.242 0.242 1.0 [/CIF]

NbO3

P4mm

tetragonal

NbO3 is alpha Rhenium trioxide structured and crystallizes in the tetragonal P4mm space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms.

NbO3 is alpha Rhenium trioxide structured and crystallizes in the tetragonal P4mm space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There is one shorter (1.94 Å) and one longer (2.07 Å) Nb(1)-O(2) bond length. All Nb(1)-O(1) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms.

[CIF] data_NbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.986 _cell_length_b 3.986 _cell_length_c 4.001 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbO3 _chemical_formula_sum 'Nb1 O3' _cell_volume 63.568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.000 0.986 1.0 O O1 1 0.500 0.000 0.008 1.0 O O2 1 0.000 0.000 0.502 1.0 O O3 1 0.000 0.500 0.008 1.0 [/CIF]

MgMn6O7F5

P1

triclinic

MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(5), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, a cornercorner with one Mn(4)O2F4 pentagonal pyramid, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and a faceface with one Mn(4)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 46-50°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(7), one F(2), and one F(3) atom to form distorted MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with four equivalent Mn(4)O2F4 pentagonal pyramids, an edgeedge with one Mn(3)O4F2 octahedra, and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 pentagonal pyramids, an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom to form distorted MnO2F4 pentagonal pyramids that share a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-66°. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(4) atom. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(7), one F(2), one F(4), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, and an edgeedge with one Mn(4)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 46-57°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Mn(4) and one Mn(6) atom.

MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(5), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, a cornercorner with one Mn(4)O2F4 pentagonal pyramid, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and a faceface with one Mn(4)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 46-50°. The Mg(1)-O(4) bond length is 2.01 Å. The Mg(1)-O(5) bond length is 2.00 Å. The Mg(1)-F(1) bond length is 2.00 Å. The Mg(1)-F(2) bond length is 2.00 Å. The Mg(1)-F(3) bond length is 2.02 Å. The Mg(1)-F(4) bond length is 2.00 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. The Mn(1)-O(1) bond length is 2.33 Å. The Mn(1)-O(2) bond length is 1.99 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(6) bond length is 1.96 Å. The Mn(1)-O(7) bond length is 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(5), one O(7), one F(2), and one F(3) atom to form distorted MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with four equivalent Mn(4)O2F4 pentagonal pyramids, an edgeedge with one Mn(3)O4F2 octahedra, and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. The Mn(2)-O(3) bond length is 1.91 Å. The Mn(2)-O(4) bond length is 2.06 Å. The Mn(2)-O(5) bond length is 2.00 Å. The Mn(2)-O(7) bond length is 1.96 Å. The Mn(2)-F(2) bond length is 2.38 Å. The Mn(2)-F(3) bond length is 2.57 Å. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(4) atom to form distorted MnO4F2 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 pentagonal pyramids, an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. The Mn(3)-O(2) bond length is 1.93 Å. The Mn(3)-O(4) bond length is 2.02 Å. The Mn(3)-O(5) bond length is 2.01 Å. The Mn(3)-O(6) bond length is 1.97 Å. The Mn(3)-F(1) bond length is 2.60 Å. The Mn(3)-F(4) bond length is 2.26 Å. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom to form distorted MnO2F4 pentagonal pyramids that share a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-66°. The Mn(4)-O(3) bond length is 1.98 Å. The Mn(4)-O(5) bond length is 2.11 Å. The Mn(4)-F(1) bond length is 2.35 Å. The Mn(4)-F(2) bond length is 2.36 Å. The Mn(4)-F(3) bond length is 2.08 Å. The Mn(4)-F(5) bond length is 2.02 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(4) atom. The Mn(5)-O(1) bond length is 1.86 Å. The Mn(5)-O(4) bond length is 2.04 Å. The Mn(5)-O(6) bond length is 1.93 Å. The Mn(5)-F(1) bond length is 2.07 Å. The Mn(5)-F(3) bond length is 2.27 Å. The Mn(5)-F(4) bond length is 2.40 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(7), one F(2), one F(4), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, and an edgeedge with one Mn(4)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 46-57°. The Mn(6)-O(1) bond length is 1.91 Å. The Mn(6)-O(2) bond length is 1.95 Å. The Mn(6)-O(7) bond length is 1.95 Å. The Mn(6)-F(2) bond length is 2.25 Å. The Mn(6)-F(4) bond length is 2.30 Å. The Mn(6)-F(5) bond length is 1.99 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Mn(4) and one Mn(6) atom.

[CIF] data_MgMn6O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.224 _cell_length_b 7.817 _cell_length_c 5.834 _cell_angle_alpha 97.612 _cell_angle_beta 99.953 _cell_angle_gamma 82.844 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6O7F5 _chemical_formula_sum 'Mg1 Mn6 O7 F5' _cell_volume 231.306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.998 0.494 0.995 1.0 Mn Mn1 1 0.522 0.007 0.477 1.0 Mn Mn2 1 0.503 0.673 0.160 1.0 Mn Mn3 1 0.491 0.315 0.844 1.0 Mn Mn4 1 0.037 0.689 0.623 1.0 Mn Mn5 1 0.967 0.303 0.371 1.0 Mn Mn6 1 0.987 0.999 0.013 1.0 O O7 1 0.825 0.094 0.278 1.0 O O8 1 0.700 0.096 0.791 1.0 O O9 1 0.696 0.773 0.444 1.0 O O10 1 0.703 0.430 0.134 1.0 O O11 1 0.305 0.556 0.870 1.0 O O12 1 0.309 0.229 0.534 1.0 O O13 1 0.297 0.898 0.208 1.0 F F14 1 0.832 0.445 0.660 1.0 F F15 1 0.834 0.738 0.962 1.0 F F16 1 0.163 0.540 0.334 1.0 F F17 1 0.171 0.254 0.026 1.0 F F18 1 0.175 0.919 0.744 1.0 [/CIF]

Er15Fe8C25

P3

trigonal

Er15Fe8C25 crystallizes in the trigonal P3 space group. There are five inequivalent Er sites. In the first Er site, Er(1) is bonded in a 5-coordinate geometry to one C(5), one C(6), one C(7), one C(8), and one C(9) atom. In the second Er site, Er(2) is bonded in a 5-coordinate geometry to one C(7), two equivalent C(1), two equivalent C(4), and two equivalent C(8) atoms. In the third Er site, Er(3) is bonded in a 5-coordinate geometry to one C(8), two equivalent C(2), two equivalent C(3), and two equivalent C(7) atoms. In the fourth Er site, Er(4) is bonded in a 8-coordinate geometry to one C(1), one C(5), one C(6), one C(7), two equivalent C(2), and two equivalent C(3) atoms. In the fifth Er site, Er(5) is bonded to one C(2), one C(5), one C(6), one C(8), two equivalent C(1), and two equivalent C(4) atoms to form distorted ErC8 hexagonal bipyramids that share corners with four equivalent Er(5)C8 hexagonal bipyramids, a cornercorner with one C(1)Er5C octahedra, and a cornercorner with one C(2)Er5C octahedra. The corner-sharing octahedral tilt angles range from 107-113°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted T-shaped geometry to one C(5), one C(6), and one C(9) atom. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to three equivalent C(3) atoms. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to three equivalent C(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one C(5), one C(6), one C(7), and one C(8) atom. There are nine inequivalent C sites. In the first C site, C(4) is bonded in a 6-coordinate geometry to two equivalent Er(2), two equivalent Er(5), one Fe(3), and one C(8) atom. In the second C site, C(5) is bonded in a 4-coordinate geometry to one Er(1), one Er(4), one Er(5), one Fe(1), one Fe(4), and one C(1) atom. In the third C site, C(6) is bonded in a 4-coordinate geometry to one Er(1), one Er(4), one Er(5), one Fe(1), one Fe(4), and one C(2) atom. In the fourth C site, C(7) is bonded in a 7-coordinate geometry to one Er(1), one Er(2), one Er(4), two equivalent Er(3), one Fe(4), and one C(3) atom. In the fifth C site, C(8) is bonded in a 7-coordinate geometry to one Er(1), one Er(3), one Er(5), two equivalent Er(2), one Fe(4), and one C(4) atom. In the sixth C site, C(9) is bonded in an octahedral geometry to three equivalent Er(1) and three equivalent Fe(1) atoms. In the seventh C site, C(1) is bonded to one Er(4), two equivalent Er(2), two equivalent Er(5), and one C(5) atom to form CEr5C octahedra that share a cornercorner with one Er(5)C8 hexagonal bipyramid, corners with four equivalent C(1)Er5C octahedra, and edges with two equivalent C(2)Er5C octahedra. The corner-sharing octahedral tilt angles range from 7-33°. In the eighth C site, C(2) is bonded to one Er(5), two equivalent Er(3), two equivalent Er(4), and one C(6) atom to form CEr5C octahedra that share a cornercorner with one Er(5)C8 hexagonal bipyramid, corners with four equivalent C(2)Er5C octahedra, and edges with two equivalent C(1)Er5C octahedra. The corner-sharing octahedral tilt angles range from 7-33°. In the ninth C site, C(3) is bonded in a 6-coordinate geometry to two equivalent Er(3), two equivalent Er(4), one Fe(2), and one C(7) atom.

Er15Fe8C25 crystallizes in the trigonal P3 space group. There are five inequivalent Er sites. In the first Er site, Er(1) is bonded in a 5-coordinate geometry to one C(5), one C(6), one C(7), one C(8), and one C(9) atom. The Er(1)-C(5) bond length is 2.52 Å. The Er(1)-C(6) bond length is 2.52 Å. The Er(1)-C(7) bond length is 2.71 Å. The Er(1)-C(8) bond length is 2.71 Å. The Er(1)-C(9) bond length is 2.42 Å. In the second Er site, Er(2) is bonded in a 5-coordinate geometry to one C(7), two equivalent C(1), two equivalent C(4), and two equivalent C(8) atoms. The Er(2)-C(7) bond length is 2.47 Å. There is one shorter (2.41 Å) and one longer (2.52 Å) Er(2)-C(1) bond length. There is one shorter (2.53 Å) and one longer (2.55 Å) Er(2)-C(4) bond length. There is one shorter (2.72 Å) and one longer (2.87 Å) Er(2)-C(8) bond length. In the third Er site, Er(3) is bonded in a 5-coordinate geometry to one C(8), two equivalent C(2), two equivalent C(3), and two equivalent C(7) atoms. The Er(3)-C(8) bond length is 2.47 Å. There is one shorter (2.40 Å) and one longer (2.51 Å) Er(3)-C(2) bond length. There is one shorter (2.53 Å) and one longer (2.56 Å) Er(3)-C(3) bond length. There is one shorter (2.72 Å) and one longer (2.88 Å) Er(3)-C(7) bond length. In the fourth Er site, Er(4) is bonded in a 8-coordinate geometry to one C(1), one C(5), one C(6), one C(7), two equivalent C(2), and two equivalent C(3) atoms. The Er(4)-C(1) bond length is 2.45 Å. The Er(4)-C(5) bond length is 2.65 Å. The Er(4)-C(6) bond length is 2.55 Å. The Er(4)-C(7) bond length is 2.44 Å. There is one shorter (2.50 Å) and one longer (2.58 Å) Er(4)-C(2) bond length. There is one shorter (2.48 Å) and one longer (2.55 Å) Er(4)-C(3) bond length. In the fifth Er site, Er(5) is bonded to one C(2), one C(5), one C(6), one C(8), two equivalent C(1), and two equivalent C(4) atoms to form distorted ErC8 hexagonal bipyramids that share corners with four equivalent Er(5)C8 hexagonal bipyramids, a cornercorner with one C(1)Er5C octahedra, and a cornercorner with one C(2)Er5C octahedra. The corner-sharing octahedral tilt angles range from 107-113°. The Er(5)-C(2) bond length is 2.45 Å. The Er(5)-C(5) bond length is 2.53 Å. The Er(5)-C(6) bond length is 2.63 Å. The Er(5)-C(8) bond length is 2.44 Å. There is one shorter (2.50 Å) and one longer (2.58 Å) Er(5)-C(1) bond length. There is one shorter (2.48 Å) and one longer (2.55 Å) Er(5)-C(4) bond length. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted T-shaped geometry to one C(5), one C(6), and one C(9) atom. The Fe(1)-C(5) bond length is 1.95 Å. The Fe(1)-C(6) bond length is 1.98 Å. The Fe(1)-C(9) bond length is 1.92 Å. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to three equivalent C(3) atoms. All Fe(2)-C(3) bond lengths are 1.83 Å. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to three equivalent C(4) atoms. All Fe(3)-C(4) bond lengths are 1.83 Å. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one C(5), one C(6), one C(7), and one C(8) atom. The Fe(4)-C(5) bond length is 2.19 Å. The Fe(4)-C(6) bond length is 2.22 Å. The Fe(4)-C(7) bond length is 1.92 Å. The Fe(4)-C(8) bond length is 1.92 Å. There are nine inequivalent C sites. In the first C site, C(4) is bonded in a 6-coordinate geometry to two equivalent Er(2), two equivalent Er(5), one Fe(3), and one C(8) atom. The C(4)-C(8) bond length is 1.36 Å. In the second C site, C(5) is bonded in a 4-coordinate geometry to one Er(1), one Er(4), one Er(5), one Fe(1), one Fe(4), and one C(1) atom. The C(5)-C(1) bond length is 1.39 Å. In the third C site, C(6) is bonded in a 4-coordinate geometry to one Er(1), one Er(4), one Er(5), one Fe(1), one Fe(4), and one C(2) atom. The C(6)-C(2) bond length is 1.39 Å. In the fourth C site, C(7) is bonded in a 7-coordinate geometry to one Er(1), one Er(2), one Er(4), two equivalent Er(3), one Fe(4), and one C(3) atom. The C(7)-C(3) bond length is 1.36 Å. In the fifth C site, C(8) is bonded in a 7-coordinate geometry to one Er(1), one Er(3), one Er(5), two equivalent Er(2), one Fe(4), and one C(4) atom. In the sixth C site, C(9) is bonded in an octahedral geometry to three equivalent Er(1) and three equivalent Fe(1) atoms. In the seventh C site, C(1) is bonded to one Er(4), two equivalent Er(2), two equivalent Er(5), and one C(5) atom to form CEr5C octahedra that share a cornercorner with one Er(5)C8 hexagonal bipyramid, corners with four equivalent C(1)Er5C octahedra, and edges with two equivalent C(2)Er5C octahedra. The corner-sharing octahedral tilt angles range from 7-33°. In the eighth C site, C(2) is bonded to one Er(5), two equivalent Er(3), two equivalent Er(4), and one C(6) atom to form CEr5C octahedra that share a cornercorner with one Er(5)C8 hexagonal bipyramid, corners with four equivalent C(2)Er5C octahedra, and edges with two equivalent C(1)Er5C octahedra. The corner-sharing octahedral tilt angles range from 7-33°. In the ninth C site, C(3) is bonded in a 6-coordinate geometry to two equivalent Er(3), two equivalent Er(4), one Fe(2), and one C(7) atom.

[CIF] data_Er15Fe8C25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.068 _cell_length_b 11.802 _cell_length_c 11.801 _cell_angle_alpha 119.998 _cell_angle_beta 89.999 _cell_angle_gamma 89.994 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er15Fe8C25 _chemical_formula_sum 'Er15 Fe8 C25' _cell_volume 611.313 _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 Er Er0 1 0.499 0.832 0.831 1.0 Er Er1 1 0.499 0.169 0.001 1.0 Er Er2 1 0.499 0.999 0.168 1.0 Er Er3 1 0.245 0.633 0.489 1.0 Er Er4 1 0.245 0.511 0.145 1.0 Er Er5 1 0.245 0.855 0.367 1.0 Er Er6 1 0.755 0.367 0.855 1.0 Er Er7 1 0.755 0.145 0.512 1.0 Er Er8 1 0.755 0.488 0.633 1.0 Er Er9 1 0.252 0.116 0.711 1.0 Er Er10 1 0.252 0.288 0.405 1.0 Er Er11 1 0.252 0.595 0.884 1.0 Er Er12 1 0.747 0.884 0.596 1.0 Er Er13 1 0.747 0.404 0.288 1.0 Er Er14 1 0.747 0.712 0.116 1.0 Fe Fe15 1 0.008 0.133 0.132 1.0 Fe Fe16 1 0.008 0.868 0.001 1.0 Fe Fe17 1 0.008 0.999 0.867 1.0 Fe Fe18 1 0.265 0.333 0.667 1.0 Fe Fe19 1 0.736 0.667 0.333 1.0 Fe Fe20 1 0.001 0.751 0.750 1.0 Fe Fe21 1 0.001 0.250 0.001 1.0 Fe Fe22 1 0.001 0.999 0.249 1.0 C C23 1 0.239 0.877 0.581 1.0 C C24 1 0.239 0.419 0.296 1.0 C C25 1 0.239 0.703 0.123 1.0 C C26 1 0.760 0.124 0.704 1.0 C C27 1 0.760 0.296 0.419 1.0 C C28 1 0.760 0.581 0.876 1.0 C C29 1 0.258 0.358 0.833 1.0 C C30 1 0.258 0.167 0.525 1.0 C C31 1 0.258 0.475 0.642 1.0 C C32 1 0.743 0.641 0.474 1.0 C C33 1 0.743 0.526 0.167 1.0 C C34 1 0.743 0.833 0.359 1.0 C C35 1 0.184 0.888 0.701 1.0 C C36 1 0.184 0.299 0.187 1.0 C C37 1 0.184 0.813 0.112 1.0 C C38 1 0.811 0.109 0.813 1.0 C C39 1 0.811 0.187 0.297 1.0 C C40 1 0.811 0.703 0.891 1.0 C C41 1 0.238 0.318 0.923 1.0 C C42 1 0.238 0.077 0.396 1.0 C C43 1 0.239 0.604 0.682 1.0 C C44 1 0.762 0.682 0.604 1.0 C C45 1 0.762 0.396 0.078 1.0 C C46 1 0.762 0.922 0.318 1.0 C C47 1 0.229 0.000 0.000 1.0 [/CIF]

Ba10Re3O22

C2/m

monoclinic

Ba10Re3O22 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(7), two equivalent O(4), three equivalent O(3), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(7), two equivalent O(4), two equivalent O(5), and four equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(6), and four equivalent O(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in an octahedral geometry to two equivalent O(5) and four equivalent O(6) atoms. In the second Re site, Re(2) is bonded in an octahedral geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Ba(4), three equivalent Ba(1), and one Re(2) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Re(2) atom. In the third O site, O(5) is bonded to one Ba(3), one Ba(4), two equivalent Ba(2), and one Re(1) atom to form distorted OBa4Re trigonal bipyramids that share corners with two equivalent O(1)Ba4Re square pyramids, corners with two equivalent O(8)Ba4 tetrahedra, corners with three equivalent O(5)Ba4Re trigonal bipyramids, and edges with two equivalent O(7)Ba6 octahedra. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Ba(5), two equivalent Ba(2), and one Re(1) atom. In the fifth O site, O(7) is bonded to one Ba(1), one Ba(2), two equivalent Ba(4), and two equivalent Ba(5) atoms to form OBa6 octahedra that share corners with two equivalent O(7)Ba6 octahedra, corners with four equivalent O(1)Ba4Re square pyramids, an edgeedge with one O(7)Ba6 octahedra, edges with two equivalent O(1)Ba4Re square pyramids, edges with four equivalent O(8)Ba4 tetrahedra, and edges with two equivalent O(5)Ba4Re trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth O site, O(8) is bonded to two equivalent Ba(4) and two equivalent Ba(5) atoms to form distorted OBa4 tetrahedra that share corners with four equivalent O(1)Ba4Re square pyramids, corners with two equivalent O(8)Ba4 tetrahedra, corners with two equivalent O(5)Ba4Re trigonal bipyramids, edges with four equivalent O(7)Ba6 octahedra, and an edgeedge with one O(8)Ba4 tetrahedra. In the seventh O site, O(1) is bonded to one Ba(3), one Ba(5), two equivalent Ba(1), and one Re(2) atom to form distorted OBa4Re square pyramids that share corners with two equivalent O(7)Ba6 octahedra, corners with two equivalent O(1)Ba4Re square pyramids, corners with two equivalent O(8)Ba4 tetrahedra, a cornercorner with one O(5)Ba4Re trigonal bipyramid, an edgeedge with one O(7)Ba6 octahedra, edges with two equivalent O(1)Ba4Re square pyramids, and a faceface with one O(1)Ba4Re square pyramid. The corner-sharing octahedral tilt angles range from 29-47°. In the eighth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(3), and one Re(2) atom.

Ba10Re3O22 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(7), two equivalent O(4), three equivalent O(3), and four equivalent O(1) atoms. The Ba(1)-O(7) bond length is 2.76 Å. Both Ba(1)-O(4) bond lengths are 3.10 Å. There is one shorter (2.81 Å) and two longer (2.95 Å) Ba(1)-O(3) bond lengths. There are two shorter (2.74 Å) and two longer (2.87 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(7), two equivalent O(4), two equivalent O(5), and four equivalent O(6) atoms. The Ba(2)-O(2) bond length is 2.74 Å. The Ba(2)-O(7) bond length is 2.84 Å. Both Ba(2)-O(4) bond lengths are 2.90 Å. Both Ba(2)-O(5) bond lengths are 2.93 Å. There are two shorter (2.88 Å) and two longer (2.92 Å) Ba(2)-O(6) bond lengths. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(6), and four equivalent O(4) atoms. The Ba(3)-O(5) bond length is 2.74 Å. Both Ba(3)-O(1) bond lengths are 2.93 Å. Both Ba(3)-O(2) bond lengths are 2.93 Å. Both Ba(3)-O(6) bond lengths are 3.38 Å. There are two shorter (2.78 Å) and two longer (3.00 Å) Ba(3)-O(4) bond lengths. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. The Ba(4)-O(3) bond length is 2.65 Å. The Ba(4)-O(5) bond length is 2.70 Å. Both Ba(4)-O(6) bond lengths are 3.17 Å. Both Ba(4)-O(7) bond lengths are 2.93 Å. There is one shorter (2.52 Å) and one longer (2.58 Å) Ba(4)-O(8) bond length. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. The Ba(5)-O(2) bond length is 2.95 Å. Both Ba(5)-O(1) bond lengths are 2.84 Å. Both Ba(5)-O(6) bond lengths are 2.83 Å. There is one shorter (2.89 Å) and one longer (3.22 Å) Ba(5)-O(7) bond length. Both Ba(5)-O(8) bond lengths are 3.06 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in an octahedral geometry to two equivalent O(5) and four equivalent O(6) atoms. Both Re(1)-O(5) bond lengths are 1.90 Å. All Re(1)-O(6) bond lengths are 1.91 Å. In the second Re site, Re(2) is bonded in an octahedral geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Re(2)-O(2) bond length is 1.91 Å. The Re(2)-O(3) bond length is 1.92 Å. Both Re(2)-O(1) bond lengths are 1.94 Å. Both Re(2)-O(4) bond lengths are 1.87 Å. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Ba(4), three equivalent Ba(1), and one Re(2) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Re(2) atom. In the third O site, O(5) is bonded to one Ba(3), one Ba(4), two equivalent Ba(2), and one Re(1) atom to form distorted OBa4Re trigonal bipyramids that share corners with two equivalent O(1)Ba4Re square pyramids, corners with two equivalent O(8)Ba4 tetrahedra, corners with three equivalent O(5)Ba4Re trigonal bipyramids, and edges with two equivalent O(7)Ba6 octahedra. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Ba(5), two equivalent Ba(2), and one Re(1) atom. In the fifth O site, O(7) is bonded to one Ba(1), one Ba(2), two equivalent Ba(4), and two equivalent Ba(5) atoms to form OBa6 octahedra that share corners with two equivalent O(7)Ba6 octahedra, corners with four equivalent O(1)Ba4Re square pyramids, an edgeedge with one O(7)Ba6 octahedra, edges with two equivalent O(1)Ba4Re square pyramids, edges with four equivalent O(8)Ba4 tetrahedra, and edges with two equivalent O(5)Ba4Re trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth O site, O(8) is bonded to two equivalent Ba(4) and two equivalent Ba(5) atoms to form distorted OBa4 tetrahedra that share corners with four equivalent O(1)Ba4Re square pyramids, corners with two equivalent O(8)Ba4 tetrahedra, corners with two equivalent O(5)Ba4Re trigonal bipyramids, edges with four equivalent O(7)Ba6 octahedra, and an edgeedge with one O(8)Ba4 tetrahedra. In the seventh O site, O(1) is bonded to one Ba(3), one Ba(5), two equivalent Ba(1), and one Re(2) atom to form distorted OBa4Re square pyramids that share corners with two equivalent O(7)Ba6 octahedra, corners with two equivalent O(1)Ba4Re square pyramids, corners with two equivalent O(8)Ba4 tetrahedra, a cornercorner with one O(5)Ba4Re trigonal bipyramid, an edgeedge with one O(7)Ba6 octahedra, edges with two equivalent O(1)Ba4Re square pyramids, and a faceface with one O(1)Ba4Re square pyramid. The corner-sharing octahedral tilt angles range from 29-47°. In the eighth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(3), and one Re(2) atom.

[CIF] data_Ba10Re3O22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.578 _cell_length_b 10.578 _cell_length_c 10.238 _cell_angle_alpha 86.802 _cell_angle_beta 86.802 _cell_angle_gamma 32.074 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba10Re3O22 _chemical_formula_sum 'Ba10 Re3 O22' _cell_volume 607.306 _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 0.292 0.292 0.414 1.0 Ba Ba1 1 0.708 0.708 0.586 1.0 Ba Ba2 1 0.407 0.407 0.085 1.0 Ba Ba3 1 0.593 0.593 0.915 1.0 Ba Ba4 1 0.179 0.179 0.104 1.0 Ba Ba5 1 0.821 0.821 0.896 1.0 Ba Ba6 1 0.067 0.067 0.660 1.0 Ba Ba7 1 0.933 0.933 0.340 1.0 Ba Ba8 1 0.431 0.431 0.672 1.0 Ba Ba9 1 0.569 0.569 0.328 1.0 Re Re10 1 0.000 0.000 0.000 1.0 Re Re11 1 0.257 0.257 0.761 1.0 Re Re12 1 0.743 0.743 0.239 1.0 O O13 1 0.083 0.533 0.659 1.0 O O14 1 0.533 0.083 0.659 1.0 O O15 1 0.917 0.467 0.341 1.0 O O16 1 0.467 0.917 0.341 1.0 O O17 1 0.325 0.325 0.881 1.0 O O18 1 0.675 0.675 0.119 1.0 O O19 1 0.197 0.197 0.624 1.0 O O20 1 0.803 0.803 0.376 1.0 O O21 1 0.974 0.449 0.849 1.0 O O22 1 0.449 0.974 0.849 1.0 O O23 1 0.026 0.551 0.151 1.0 O O24 1 0.551 0.026 0.151 1.0 O O25 1 0.086 0.086 0.919 1.0 O O26 1 0.914 0.914 0.081 1.0 O O27 1 0.794 0.258 0.118 1.0 O O28 1 0.258 0.794 0.118 1.0 O O29 1 0.206 0.742 0.882 1.0 O O30 1 0.742 0.206 0.882 1.0 O O31 1 0.427 0.427 0.358 1.0 O O32 1 0.573 0.573 0.642 1.0 O O33 1 0.950 0.950 0.588 1.0 O O34 1 0.050 0.050 0.412 1.0 [/CIF]

BaNdLaMn3O9

P321

trigonal

BaNdLaMn3O9 crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(3)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-20°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Nd(1), one La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(1), one La(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Nd(1), and two equivalent Mn(1) atoms.

BaNdLaMn3O9 crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(3)O6 octahedra. There are three shorter (2.69 Å) and three longer (2.94 Å) Ba(1)-O(2) bond lengths. All Ba(1)-O(3) bond lengths are 2.91 Å. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 2.90 Å. There are three shorter (2.67 Å) and three longer (2.95 Å) Ba(2)-O(4) bond lengths. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. All Nd(1)-O(1) bond lengths are 2.44 Å. All Nd(1)-O(3) bond lengths are 2.67 Å. All Nd(1)-O(4) bond lengths are 2.80 Å. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All La(1)-O(1) bond lengths are 2.69 Å. All La(1)-O(2) bond lengths are 2.80 Å. All La(1)-O(3) bond lengths are 2.48 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. All Mn(1)-O(1) bond lengths are 2.03 Å. All Mn(1)-O(4) bond lengths are 1.98 Å. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, and a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-22°. All Mn(2)-O(1) bond lengths are 2.00 Å. All Mn(2)-O(3) bond lengths are 1.99 Å. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-20°. All Mn(3)-O(2) bond lengths are 1.98 Å. All Mn(3)-O(3) bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Nd(1), one La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(1), one La(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Nd(1), and two equivalent Mn(1) atoms.

[CIF] data_BaLaNdMn3O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.623 _cell_length_b 5.623 _cell_length_c 13.540 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaNdMn3O9 _chemical_formula_sum 'Ba2 La2 Nd2 Mn6 O18' _cell_volume 370.791 _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 0.500 1.0 Ba Ba1 1 0.000 0.000 0.000 1.0 La La2 1 0.333 0.667 0.332 1.0 La La3 1 0.667 0.333 0.668 1.0 Nd Nd4 1 0.333 0.667 0.831 1.0 Nd Nd5 1 0.667 0.333 0.169 1.0 Mn Mn6 1 0.333 0.667 0.083 1.0 Mn Mn7 1 0.000 0.000 0.751 1.0 Mn Mn8 1 0.667 0.333 0.417 1.0 Mn Mn9 1 0.333 0.667 0.583 1.0 Mn Mn10 1 0.000 0.000 0.249 1.0 Mn Mn11 1 0.667 0.333 0.917 1.0 O O12 1 0.762 0.104 0.827 1.0 O O13 1 0.104 0.762 0.173 1.0 O O14 1 0.478 0.478 0.500 1.0 O O15 1 0.342 0.238 0.827 1.0 O O16 1 0.658 0.896 0.173 1.0 O O17 1 0.000 0.522 0.500 1.0 O O18 1 0.896 0.658 0.827 1.0 O O19 1 0.238 0.342 0.173 1.0 O O20 1 0.522 0.000 0.500 1.0 O O21 1 0.657 0.769 0.675 1.0 O O22 1 0.000 0.475 0.000 1.0 O O23 1 0.343 0.112 0.325 1.0 O O24 1 0.112 0.343 0.675 1.0 O O25 1 0.475 0.000 0.000 1.0 O O26 1 0.769 0.657 0.325 1.0 O O27 1 0.231 0.888 0.675 1.0 O O28 1 0.525 0.525 0.000 1.0 O O29 1 0.888 0.231 0.325 1.0 [/CIF]

MgTi2Nb2(CuO4)3

P1

triclinic

MgTi2Nb2(CuO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one Cu(1), one O(1), one O(10), one O(5), one O(6), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. In the second Nb site, Nb(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(2), and one O(3) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Nb(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), one Nb(2), and one Cu(3) atom. In the seventh O site, O(7) is bonded to one Nb(1), one Nb(2), one Cu(1), and one Cu(3) atom to form distorted edge-sharing ONb2Cu2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one Nb(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the twelfth O site, O(12) is bonded to one Ti(1), one Ti(2), one Cu(1), and one Cu(3) atom to form edge-sharing OTi2Cu2 trigonal pyramids.

MgTi2Nb2(CuO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one Cu(1), one O(1), one O(10), one O(5), one O(6), one O(8), and one O(9) atom. The Mg(1)-Cu(1) bond length is 2.32 Å. The Mg(1)-O(1) bond length is 1.97 Å. The Mg(1)-O(10) bond length is 2.21 Å. The Mg(1)-O(5) bond length is 2.09 Å. The Mg(1)-O(6) bond length is 2.05 Å. The Mg(1)-O(8) bond length is 2.37 Å. The Mg(1)-O(9) bond length is 2.02 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. The Ti(1)-O(1) bond length is 1.86 Å. The Ti(1)-O(11) bond length is 1.86 Å. The Ti(1)-O(12) bond length is 2.22 Å. The Ti(1)-O(2) bond length is 2.24 Å. The Ti(1)-O(5) bond length is 1.86 Å. The Ti(1)-O(8) bond length is 2.22 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom. The Ti(2)-O(1) bond length is 2.38 Å. The Ti(2)-O(10) bond length is 1.99 Å. The Ti(2)-O(12) bond length is 1.86 Å. The Ti(2)-O(3) bond length is 2.06 Å. The Ti(2)-O(4) bond length is 2.08 Å. The Ti(2)-O(9) bond length is 1.90 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. The Nb(1)-O(10) bond length is 2.10 Å. The Nb(1)-O(3) bond length is 1.97 Å. The Nb(1)-O(5) bond length is 2.37 Å. The Nb(1)-O(6) bond length is 2.07 Å. The Nb(1)-O(7) bond length is 2.04 Å. The Nb(1)-O(8) bond length is 1.89 Å. In the second Nb site, Nb(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. The Nb(2)-O(11) bond length is 2.21 Å. The Nb(2)-O(2) bond length is 1.91 Å. The Nb(2)-O(4) bond length is 1.94 Å. The Nb(2)-O(6) bond length is 2.09 Å. The Nb(2)-O(7) bond length is 2.06 Å. The Nb(2)-O(9) bond length is 2.10 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom. The Cu(1)-O(12) bond length is 2.00 Å. The Cu(1)-O(4) bond length is 2.09 Å. The Cu(1)-O(5) bond length is 2.13 Å. The Cu(1)-O(7) bond length is 2.15 Å. The Cu(1)-O(8) bond length is 2.27 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(2), and one O(3) atom. The Cu(2)-O(10) bond length is 2.34 Å. The Cu(2)-O(11) bond length is 1.98 Å. The Cu(2)-O(2) bond length is 2.00 Å. The Cu(2)-O(3) bond length is 2.12 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(6), and one O(7) atom. The Cu(3)-O(1) bond length is 1.96 Å. The Cu(3)-O(12) bond length is 1.98 Å. The Cu(3)-O(6) bond length is 2.16 Å. The Cu(3)-O(7) bond length is 2.13 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Nb(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), one Nb(2), and one Cu(3) atom. In the seventh O site, O(7) is bonded to one Nb(1), one Nb(2), one Cu(1), and one Cu(3) atom to form distorted edge-sharing ONb2Cu2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one Nb(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the twelfth O site, O(12) is bonded to one Ti(1), one Ti(2), one Cu(1), and one Cu(3) atom to form edge-sharing OTi2Cu2 trigonal pyramids.

[CIF] data_MgTi2Nb2(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.990 _cell_length_b 6.592 _cell_length_c 6.608 _cell_angle_alpha 108.656 _cell_angle_beta 111.160 _cell_angle_gamma 110.062 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2Nb2(CuO4)3 _chemical_formula_sum 'Mg1 Ti2 Nb2 Cu3 O12' _cell_volume 229.991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.711 0.537 0.124 1.0 Ti Ti1 1 0.554 0.999 0.011 1.0 Ti Ti2 1 0.026 0.533 0.994 1.0 Nb Nb3 1 0.044 0.027 0.560 1.0 Nb Nb4 1 0.499 0.477 0.484 1.0 Cu Cu5 1 0.352 0.515 0.914 1.0 Cu Cu6 1 0.517 0.999 0.510 1.0 Cu Cu7 1 0.018 0.508 0.508 1.0 O O8 1 0.823 0.304 0.140 1.0 O O9 1 0.495 0.178 0.315 1.0 O O10 1 0.896 0.187 0.701 1.0 O O11 1 0.303 0.496 0.203 1.0 O O12 1 0.689 0.857 0.176 1.0 O O13 1 0.809 0.685 0.495 1.0 O O14 1 0.210 0.317 0.518 1.0 O O15 1 0.342 0.151 0.846 1.0 O O16 1 0.726 0.507 0.818 1.0 O O17 1 0.098 0.799 0.308 1.0 O O18 1 0.521 0.825 0.705 1.0 O O19 1 0.187 0.708 0.879 1.0 [/CIF]

U6Fe16Si7C

Fm-3m

cubic

U6Fe16Si7C crystallizes in the cubic Fm-3m space group. U(1) is bonded in a distorted single-bond geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Si(1), and one C(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 13-coordinate geometry to three equivalent U(1), three equivalent Fe(1), three equivalent Fe(2), one Si(2), and three equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to three equivalent U(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a body-centered cubic geometry to eight equivalent Fe(1) atoms. In the second Si site, Si(1) is bonded to four equivalent U(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form SiU4Fe8 cuboctahedra that share corners with four equivalent Si(1)U4Fe8 cuboctahedra, edges with two equivalent C(1)U6 octahedra, and faces with eight equivalent Si(1)U4Fe8 cuboctahedra. C(1) is bonded to six equivalent U(1) atoms to form CU6 octahedra that share edges with twelve equivalent Si(1)U4Fe8 cuboctahedra.

U6Fe16Si7C crystallizes in the cubic Fm-3m space group. U(1) is bonded in a distorted single-bond geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Si(1), and one C(1) atom. All U(1)-Fe(1) bond lengths are 2.76 Å. All U(1)-Fe(2) bond lengths are 2.91 Å. All U(1)-Si(1) bond lengths are 2.93 Å. The U(1)-C(1) bond length is 2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 13-coordinate geometry to three equivalent U(1), three equivalent Fe(1), three equivalent Fe(2), one Si(2), and three equivalent Si(1) atoms. All Fe(1)-Fe(1) bond lengths are 2.84 Å. All Fe(1)-Fe(2) bond lengths are 2.50 Å. The Fe(1)-Si(2) bond length is 2.46 Å. All Fe(1)-Si(1) bond lengths are 2.53 Å. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to three equivalent U(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Si(1) atoms. All Fe(2)-Fe(2) bond lengths are 2.47 Å. All Fe(2)-Si(1) bond lengths are 2.37 Å. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a body-centered cubic geometry to eight equivalent Fe(1) atoms. In the second Si site, Si(1) is bonded to four equivalent U(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form SiU4Fe8 cuboctahedra that share corners with four equivalent Si(1)U4Fe8 cuboctahedra, edges with two equivalent C(1)U6 octahedra, and faces with eight equivalent Si(1)U4Fe8 cuboctahedra. C(1) is bonded to six equivalent U(1) atoms to form CU6 octahedra that share edges with twelve equivalent Si(1)U4Fe8 cuboctahedra.

[CIF] data_U6Fe16Si7C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.207 _cell_length_b 8.207 _cell_length_c 8.207 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U6Fe16Si7C _chemical_formula_sum 'U6 Fe16 Si7 C1' _cell_volume 390.905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.214 0.214 0.786 1.0 U U1 1 0.786 0.214 0.786 1.0 U U2 1 0.786 0.786 0.214 1.0 U U3 1 0.786 0.214 0.214 1.0 U U4 1 0.214 0.786 0.786 1.0 U U5 1 0.214 0.786 0.214 1.0 Fe Fe6 1 0.378 0.867 0.378 1.0 Fe Fe7 1 0.825 0.825 0.825 1.0 Fe Fe8 1 0.525 0.825 0.825 1.0 Fe Fe9 1 0.475 0.175 0.175 1.0 Fe Fe10 1 0.825 0.525 0.825 1.0 Fe Fe11 1 0.825 0.825 0.525 1.0 Fe Fe12 1 0.175 0.175 0.475 1.0 Fe Fe13 1 0.133 0.622 0.622 1.0 Fe Fe14 1 0.175 0.475 0.175 1.0 Fe Fe15 1 0.622 0.622 0.622 1.0 Fe Fe16 1 0.867 0.378 0.378 1.0 Fe Fe17 1 0.622 0.133 0.622 1.0 Fe Fe18 1 0.622 0.622 0.133 1.0 Fe Fe19 1 0.175 0.175 0.175 1.0 Fe Fe20 1 0.378 0.378 0.378 1.0 Fe Fe21 1 0.378 0.378 0.867 1.0 Si Si22 1 0.500 0.500 0.000 1.0 Si Si23 1 0.500 0.500 0.500 1.0 Si Si24 1 0.500 0.000 0.500 1.0 Si Si25 1 0.000 0.000 0.500 1.0 Si Si26 1 0.000 0.500 0.500 1.0 Si Si27 1 0.000 0.500 0.000 1.0 Si Si28 1 0.500 0.000 0.000 1.0 C C29 1 0.000 0.000 0.000 1.0 [/CIF]

K2S2O5

P2_1/m

monoclinic

K2S2O5 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(1) atoms. In the second S site, S(2) is bonded in a water-like geometry to two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one S(1) atom.

K2S2O5 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. The K(1)-O(3) bond length is 3.10 Å. Both K(1)-O(2) bond lengths are 3.09 Å. There are two shorter (2.81 Å) and two longer (3.31 Å) K(1)-O(1) bond lengths. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Both K(2)-O(1) bond lengths are 2.89 Å. There are two shorter (2.74 Å) and two longer (2.98 Å) K(2)-O(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(1) atoms. The S(1)-O(3) bond length is 1.48 Å. Both S(1)-O(1) bond lengths are 1.50 Å. In the second S site, S(2) is bonded in a water-like geometry to two equivalent O(2) atoms. Both S(2)-O(2) bond lengths are 1.51 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one S(1) atom.

[CIF] data_K2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.603 _cell_length_b 6.999 _cell_length_c 9.097 _cell_angle_alpha 64.545 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2S2O5 _chemical_formula_sum 'K4 S4 O10' _cell_volume 379.608 _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 0.750 0.714 0.009 1.0 K K1 1 0.750 0.278 0.485 1.0 K K2 1 0.250 0.722 0.515 1.0 K K3 1 0.250 0.286 0.991 1.0 S S4 1 0.750 0.141 0.174 1.0 S S5 1 0.250 0.859 0.826 1.0 S S6 1 0.250 0.206 0.633 1.0 S S7 1 0.750 0.794 0.367 1.0 O O8 1 0.064 0.768 0.786 1.0 O O9 1 0.936 0.705 0.324 1.0 O O10 1 0.564 0.705 0.324 1.0 O O11 1 0.250 0.842 0.994 1.0 O O12 1 0.564 0.232 0.214 1.0 O O13 1 0.750 0.158 0.006 1.0 O O14 1 0.436 0.295 0.676 1.0 O O15 1 0.064 0.295 0.676 1.0 O O16 1 0.436 0.768 0.786 1.0 O O17 1 0.936 0.232 0.214 1.0 [/CIF]

Li9Mn7O16

P-1

triclinic

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(1) 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 Li(5)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(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 Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the third Li site, Li(3) is bonded to one O(1), one O(5), one O(6), one O(8), and two equivalent O(3) 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 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 Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(3)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(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 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(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)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 6-13°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four 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(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)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 two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), two equivalent O(4), 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(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(8)Li4Mn2 octahedra, and edges with three equivalent O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li4Mn2 octahedra, and edges with three equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, and edges with two equivalent O(6)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Mn(1), and one Mn(2) atom to form distorted OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with three equivalent O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Mn(3), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, and edges with two equivalent O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), two equivalent Li(2), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(8)Li4Mn2 octahedra, and edges with three equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with three equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(1) 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 Li(5)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. The Li(1)-O(3) bond length is 2.16 Å. The Li(1)-O(4) bond length is 2.14 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(8) bond length is 2.15 Å. There is one shorter (2.13 Å) and one longer (2.33 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(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 Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. The Li(2)-O(2) bond length is 2.14 Å. The Li(2)-O(4) bond length is 2.22 Å. The Li(2)-O(5) bond length is 2.12 Å. The Li(2)-O(6) bond length is 2.17 Å. There is one shorter (2.08 Å) and one longer (2.13 Å) Li(2)-O(7) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(5), one O(6), one O(8), and two equivalent O(3) 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 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 Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Li(3)-O(1) bond length is 2.15 Å. The Li(3)-O(5) bond length is 2.46 Å. The Li(3)-O(6) bond length is 2.14 Å. The Li(3)-O(8) bond length is 2.14 Å. There is one shorter (2.12 Å) and one longer (2.17 Å) Li(3)-O(3) bond length. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(3)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(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Li(4)-O(4) bond length is 2.21 Å. The Li(4)-O(6) bond length is 2.13 Å. The Li(4)-O(7) bond length is 2.27 Å. The Li(4)-O(8) bond length is 2.12 Å. There is one shorter (2.15 Å) and one longer (2.19 Å) Li(4)-O(2) bond length. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 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(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. Both Li(5)-O(5) bond lengths are 2.08 Å. Both Li(5)-O(7) bond lengths are 2.05 Å. Both Li(5)-O(8) bond lengths are 2.23 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)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 6-13°. The Mn(1)-O(1) bond length is 2.00 Å. The Mn(1)-O(2) bond length is 2.25 Å. The Mn(1)-O(3) bond length is 2.27 Å. The Mn(1)-O(4) bond length is 1.99 Å. The Mn(1)-O(5) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.91 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four 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(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Mn(2)-O(2) bond lengths are 1.94 Å. Both Mn(2)-O(5) bond lengths are 1.97 Å. Both Mn(2)-O(8) bond lengths are 1.96 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)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 two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The Mn(3)-O(1) bond length is 2.22 Å. The Mn(3)-O(2) bond length is 1.98 Å. The Mn(3)-O(3) bond length is 1.97 Å. The Mn(3)-O(6) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 2.05 Å. The Mn(3)-O(8) bond length is 1.93 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), two equivalent O(4), 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(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Mn(4)-O(1) bond length is 1.96 Å. The Mn(4)-O(3) bond length is 1.98 Å. There is one shorter (1.94 Å) and one longer (2.24 Å) Mn(4)-O(4) bond length. There is one shorter (1.97 Å) and one longer (2.26 Å) Mn(4)-O(6) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(8)Li4Mn2 octahedra, and edges with three equivalent O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(8)Li4Mn2 octahedra, and edges with three equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(5)Li4Mn2 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(7)Li4Mn2 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, and edges with two equivalent O(6)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Mn(1), and one Mn(2) atom to form distorted OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Mn3 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with three equivalent O(8)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Mn(3), and two equivalent Mn(4) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(8)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, an edgeedge with one O(5)Li4Mn2 octahedra, an edgeedge with one O(8)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, and edges with two equivalent O(7)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), two equivalent Li(2), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li4Mn2 octahedra, a cornercorner with one O(7)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(7)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(5)Li4Mn2 octahedra, edges with two equivalent O(8)Li4Mn2 octahedra, and edges with three equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(8)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(7)Li4Mn2 octahedra, and edges with three equivalent O(5)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

[CIF] data_Li9Mn7O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.061 _cell_length_b 6.504 _cell_length_c 8.015 _cell_angle_alpha 85.487 _cell_angle_beta 74.851 _cell_angle_gamma 76.676 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn7O16 _chemical_formula_sum 'Li9 Mn7 O16' _cell_volume 296.707 _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 0.935 0.877 0.369 1.0 Li Li1 1 0.682 0.369 0.878 1.0 Li Li2 1 0.441 0.875 0.374 1.0 Li Li3 1 0.806 0.631 0.125 1.0 Li Li4 1 0.559 0.125 0.626 1.0 Li Li5 1 0.318 0.631 0.122 1.0 Li Li6 1 0.194 0.369 0.875 1.0 Li Li7 1 0.065 0.123 0.631 1.0 Li Li8 1 0.500 0.000 0.000 1.0 Mn Mn9 1 0.874 0.752 0.755 1.0 Mn Mn10 1 0.000 0.000 0.000 1.0 Mn Mn11 1 0.618 0.249 0.243 1.0 Mn Mn12 1 0.382 0.751 0.757 1.0 Mn Mn13 1 0.126 0.248 0.245 1.0 Mn Mn14 1 0.250 0.500 0.500 1.0 Mn Mn15 1 0.750 0.500 0.500 1.0 O O16 1 0.156 0.795 0.573 1.0 O O17 1 0.894 0.295 0.061 1.0 O O18 1 0.645 0.801 0.566 1.0 O O19 1 0.016 0.547 0.318 1.0 O O20 1 0.811 0.042 0.829 1.0 O O21 1 0.520 0.547 0.313 1.0 O O22 1 0.398 0.307 0.081 1.0 O O23 1 0.271 0.044 0.817 1.0 O O24 1 0.729 0.956 0.183 1.0 O O25 1 0.480 0.453 0.687 1.0 O O26 1 0.189 0.958 0.171 1.0 O O27 1 0.602 0.693 0.919 1.0 O O28 1 0.355 0.199 0.434 1.0 O O29 1 0.106 0.705 0.939 1.0 O O30 1 0.984 0.453 0.682 1.0 O O31 1 0.844 0.205 0.427 1.0 [/CIF]

CrFe3Co2(PO4)6

R3

trigonal

CrFe3Co2(PO4)6 crystallizes in the trigonal R3 space group. Cr(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Cr(1)O6 octahedra, and a faceface with one Fe(2)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

CrFe3Co2(PO4)6 crystallizes in the trigonal R3 space group. Cr(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(1)O6 octahedra. All Cr(1)-O(3) bond lengths are 1.93 Å. All Cr(1)-O(6) bond lengths are 2.02 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. All Fe(1)-O(4) bond lengths are 2.12 Å. All Fe(1)-O(8) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(1)O6 octahedra. All Fe(2)-O(2) bond lengths are 2.10 Å. All Fe(2)-O(5) bond lengths are 1.92 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Co(2)O6 octahedra. All Fe(3)-O(1) bond lengths are 1.92 Å. All Fe(3)-O(7) bond lengths are 2.10 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Cr(1)O6 octahedra, and a faceface with one Fe(2)O6 octahedra. All Co(1)-O(2) bond lengths are 2.10 Å. All Co(1)-O(6) bond lengths are 2.14 Å. In the second Co site, Co(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. All Co(2)-O(4) bond lengths are 2.10 Å. All Co(2)-O(7) bond lengths are 2.10 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-52°. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.52 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Co(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom.

[CIF] data_CrFe3Co2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.414 _cell_length_b 8.414 _cell_length_c 8.414 _cell_angle_alpha 61.824 _cell_angle_beta 61.824 _cell_angle_gamma 61.824 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFe3Co2(PO4)6 _chemical_formula_sum 'Cr1 Fe3 Co2 P6 O24' _cell_volume 438.417 _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 Cr Cr0 1 0.858 0.858 0.858 1.0 Fe Fe1 1 0.355 0.355 0.355 1.0 Fe Fe2 1 0.145 0.145 0.145 1.0 Fe Fe3 1 0.645 0.645 0.645 1.0 Co Co4 1 0.002 0.002 0.002 1.0 Co Co5 1 0.500 0.500 0.500 1.0 P P6 1 0.750 0.045 0.456 1.0 P P7 1 0.045 0.456 0.750 1.0 P P8 1 0.456 0.750 0.045 1.0 P P9 1 0.547 0.249 0.952 1.0 P P10 1 0.952 0.547 0.249 1.0 P P11 1 0.249 0.952 0.547 1.0 O O12 1 0.891 0.497 0.677 1.0 O O13 1 0.497 0.677 0.891 1.0 O O14 1 0.677 0.891 0.497 1.0 O O15 1 0.906 0.060 0.254 1.0 O O16 1 0.821 0.003 0.613 1.0 O O17 1 0.595 0.248 0.441 1.0 O O18 1 0.060 0.254 0.906 1.0 O O19 1 0.248 0.441 0.595 1.0 O O20 1 0.392 0.176 0.995 1.0 O O21 1 0.441 0.595 0.248 1.0 O O22 1 0.749 0.092 0.937 1.0 O O23 1 0.995 0.392 0.176 1.0 O O24 1 0.003 0.613 0.821 1.0 O O25 1 0.254 0.906 0.060 1.0 O O26 1 0.562 0.404 0.750 1.0 O O27 1 0.613 0.821 0.003 1.0 O O28 1 0.750 0.562 0.404 1.0 O O29 1 0.937 0.749 0.092 1.0 O O30 1 0.404 0.750 0.562 1.0 O O31 1 0.176 0.995 0.392 1.0 O O32 1 0.092 0.937 0.749 1.0 O O33 1 0.319 0.108 0.508 1.0 O O34 1 0.508 0.319 0.108 1.0 O O35 1 0.108 0.508 0.319 1.0 [/CIF]

YbZrF7

P2_1

monoclinic

YbZrF7 crystallizes in the monoclinic P2_1 space group. Yb(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. Zr(1) is bonded in an octahedral geometry to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Yb(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Yb(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Yb(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Yb(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Yb(1) and one Zr(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Yb(1) and one Zr(1) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Yb(1) and one Zr(1) atom.

YbZrF7 crystallizes in the monoclinic P2_1 space group. Yb(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. The Yb(1)-F(2) bond length is 2.21 Å. The Yb(1)-F(3) bond length is 2.21 Å. The Yb(1)-F(4) bond length is 2.25 Å. The Yb(1)-F(5) bond length is 2.23 Å. The Yb(1)-F(6) bond length is 2.26 Å. The Yb(1)-F(7) bond length is 2.26 Å. Both Yb(1)-F(1) bond lengths are 2.34 Å. Zr(1) is bonded in an octahedral geometry to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. The Zr(1)-F(2) bond length is 1.99 Å. The Zr(1)-F(3) bond length is 1.99 Å. The Zr(1)-F(4) bond length is 2.08 Å. The Zr(1)-F(5) bond length is 1.99 Å. The Zr(1)-F(6) bond length is 2.00 Å. The Zr(1)-F(7) bond length is 2.08 Å. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Yb(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Yb(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Yb(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Yb(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Yb(1) and one Zr(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Yb(1) and one Zr(1) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Yb(1) and one Zr(1) atom.

[CIF] data_YbZrF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.982 _cell_length_b 5.896 _cell_length_c 7.980 _cell_angle_alpha 99.851 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbZrF7 _chemical_formula_sum 'Yb2 Zr2 F14' _cell_volume 277.297 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.702 0.682 0.705 1.0 Yb Yb1 1 0.202 0.318 0.295 1.0 Zr Zr2 1 0.703 0.828 0.235 1.0 Zr Zr3 1 0.203 0.172 0.765 1.0 F F4 1 0.960 0.509 0.502 1.0 F F5 1 0.460 0.491 0.498 1.0 F F6 1 0.429 0.930 0.781 1.0 F F7 1 0.929 0.070 0.219 1.0 F F8 1 0.958 0.949 0.783 1.0 F F9 1 0.458 0.051 0.217 1.0 F F10 1 0.966 0.426 0.748 1.0 F F11 1 0.466 0.574 0.252 1.0 F F12 1 0.703 0.706 0.986 1.0 F F13 1 0.203 0.294 0.014 1.0 F F14 1 0.698 0.886 0.490 1.0 F F15 1 0.198 0.114 0.510 1.0 F F16 1 0.456 0.407 0.746 1.0 F F17 1 0.956 0.593 0.254 1.0 [/CIF]

LiMn6(OF2)4

P1

triclinic

LiMn6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), and one F(7) atom to form distorted LiOF3 trigonal pyramids that share a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, an edgeedge with one Mn(3)O2F4 octahedra, and an edgeedge with one Mn(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-63°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(6)OF4 trigonal bipyramids, corners with two equivalent Li(1)OF3 trigonal pyramids, and an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(5), and one F(6) atom. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, a cornercorner with one Mn(6)OF4 trigonal bipyramid, a cornercorner with one Li(1)OF3 trigonal pyramid, an edgeedge with one Mn(1)O2F4 octahedra, and an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 17-70°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, and an edgeedge with one Mn(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-70°. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(3), one O(4), one F(1), one F(4), one F(6), and one F(7) atom. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(5), one F(7), and one F(8) atom to form distorted MnOF4 trigonal bipyramids that share a cornercorner with one Mn(3)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, an edgeedge with one Mn(4)O2F4 octahedra, and an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(6) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

LiMn6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), and one F(7) atom to form distorted LiOF3 trigonal pyramids that share a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, an edgeedge with one Mn(3)O2F4 octahedra, and an edgeedge with one Mn(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-63°. The Li(1)-O(3) bond length is 1.94 Å. The Li(1)-F(2) bond length is 1.93 Å. The Li(1)-F(3) bond length is 2.02 Å. The Li(1)-F(7) bond length is 1.96 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(6)OF4 trigonal bipyramids, corners with two equivalent Li(1)OF3 trigonal pyramids, and an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles are 47°. The Mn(1)-O(2) bond length is 1.91 Å. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-F(2) bond length is 1.98 Å. The Mn(1)-F(3) bond length is 2.35 Å. The Mn(1)-F(5) bond length is 2.14 Å. The Mn(1)-F(8) bond length is 2.00 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(5), and one F(6) atom. The Mn(2)-O(1) bond length is 1.86 Å. The Mn(2)-O(2) bond length is 1.95 Å. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-F(5) bond length is 2.33 Å. The Mn(2)-F(6) bond length is 2.04 Å. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, a cornercorner with one Mn(6)OF4 trigonal bipyramid, a cornercorner with one Li(1)OF3 trigonal pyramid, an edgeedge with one Mn(1)O2F4 octahedra, and an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 17-70°. The Mn(3)-O(3) bond length is 1.91 Å. The Mn(3)-O(4) bond length is 1.90 Å. The Mn(3)-F(1) bond length is 2.52 Å. The Mn(3)-F(3) bond length is 1.96 Å. The Mn(3)-F(4) bond length is 1.92 Å. The Mn(3)-F(7) bond length is 2.30 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, and an edgeedge with one Mn(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-70°. The Mn(4)-O(1) bond length is 2.00 Å. The Mn(4)-O(2) bond length is 2.08 Å. The Mn(4)-F(1) bond length is 2.17 Å. The Mn(4)-F(4) bond length is 2.39 Å. The Mn(4)-F(6) bond length is 2.14 Å. The Mn(4)-F(8) bond length is 2.34 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(3), one O(4), one F(1), one F(4), one F(6), and one F(7) atom. The Mn(5)-O(3) bond length is 2.26 Å. The Mn(5)-O(4) bond length is 2.02 Å. The Mn(5)-F(1) bond length is 2.18 Å. The Mn(5)-F(4) bond length is 2.47 Å. The Mn(5)-F(6) bond length is 2.16 Å. The Mn(5)-F(7) bond length is 2.16 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(5), one F(7), and one F(8) atom to form distorted MnOF4 trigonal bipyramids that share a cornercorner with one Mn(3)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, an edgeedge with one Mn(4)O2F4 octahedra, and an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-58°. The Mn(6)-O(1) bond length is 2.05 Å. The Mn(6)-F(2) bond length is 2.11 Å. The Mn(6)-F(5) bond length is 2.06 Å. The Mn(6)-F(7) bond length is 2.34 Å. The Mn(6)-F(8) bond length is 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(6) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one Mn(6) atom.

[CIF] data_LiMn6(OF2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.333 _cell_length_b 8.143 _cell_length_c 5.864 _cell_angle_alpha 95.113 _cell_angle_beta 81.629 _cell_angle_gamma 91.642 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn6(OF2)4 _chemical_formula_sum 'Li1 Mn6 O4 F8' _cell_volume 250.868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.751 0.254 0.138 1.0 Mn Mn1 1 0.511 0.992 0.521 1.0 Mn Mn2 1 0.569 0.666 0.200 1.0 Mn Mn3 1 0.455 0.329 0.803 1.0 Mn Mn4 1 0.934 0.676 0.647 1.0 Mn Mn5 1 0.205 0.364 0.355 1.0 Mn Mn6 1 0.042 0.945 0.063 1.0 O O7 1 0.828 0.741 0.984 1.0 O O8 1 0.675 0.784 0.476 1.0 O O9 1 0.535 0.432 0.091 1.0 O O10 1 0.364 0.206 0.537 1.0 F F11 1 0.826 0.427 0.530 1.0 F F12 1 0.811 0.083 0.331 1.0 F F13 1 0.644 0.135 0.850 1.0 F F14 1 0.267 0.511 0.729 1.0 F F15 1 0.366 0.916 0.205 1.0 F F16 1 0.200 0.627 0.339 1.0 F F17 1 0.116 0.228 0.042 1.0 F F18 1 0.205 0.900 0.711 1.0 [/CIF]

MgZr2(BiO4)2

C2

monoclinic

MgZr2(BiO4)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Bi(2)O6 pentagonal pyramids, and an edgeedge with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share edges with two equivalent Zr(2)O6 octahedra, edges with two equivalent Bi(2)O6 pentagonal pyramids, and an edgeedge with one Mg(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Bi(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Bi(2)O6 pentagonal pyramids. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OZr2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom.

MgZr2(BiO4)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Bi(2)O6 pentagonal pyramids, and an edgeedge with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Mg(1)-O(2) bond lengths are 2.02 Å. Both Mg(1)-O(3) bond lengths are 1.98 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share edges with two equivalent Zr(2)O6 octahedra, edges with two equivalent Bi(2)O6 pentagonal pyramids, and an edgeedge with one Mg(1)O4 tetrahedra. Both Zr(1)-O(1) bond lengths are 2.14 Å. Both Zr(1)-O(2) bond lengths are 2.04 Å. Both Zr(1)-O(4) bond lengths are 2.21 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Bi(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Bi(2)O6 pentagonal pyramids. Both Zr(2)-O(1) bond lengths are 2.36 Å. Both Zr(2)-O(3) bond lengths are 2.02 Å. Both Zr(2)-O(4) bond lengths are 2.11 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Bi(1)-O(1) bond lengths are 2.35 Å. Both Bi(1)-O(2) bond lengths are 2.34 Å. Both Bi(1)-O(4) bond lengths are 2.65 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Bi(2)-O(1) bond lengths are 2.42 Å. Both Bi(2)-O(3) bond lengths are 2.37 Å. Both Bi(2)-O(4) bond lengths are 2.32 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OZr2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom.

[CIF] data_MgZr2(BiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.480 _cell_length_b 8.219 _cell_length_c 5.404 _cell_angle_alpha 74.243 _cell_angle_beta 99.883 _cell_angle_gamma 73.921 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2(BiO4)2 _chemical_formula_sum 'Mg1 Zr2 Bi2 O8' _cell_volume 216.916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.977 0.545 0.727 1.0 Zr Zr1 1 0.174 0.153 0.924 1.0 Zr Zr2 1 0.819 0.862 0.069 1.0 Bi Bi3 1 0.645 0.211 0.395 1.0 Bi Bi4 1 0.327 0.846 0.577 1.0 O O5 1 0.459 0.072 0.715 1.0 O O6 1 0.969 0.072 0.213 1.0 O O7 1 0.284 0.351 0.017 1.0 O O8 1 0.865 0.351 0.631 1.0 O O9 1 0.067 0.688 0.421 1.0 O O10 1 0.745 0.688 0.891 1.0 O O11 1 0.025 0.956 0.797 1.0 O O12 1 0.519 0.956 0.247 1.0 [/CIF]

Rb2KMnF6

Fm-3m

cubic

Rb2KMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mn(1) atom.

Rb2KMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent K(1)F6 octahedra, and faces with four equivalent Mn(1)F6 octahedra. All Rb(1)-F(1) bond lengths are 3.21 Å. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All K(1)-F(1) bond lengths are 2.55 Å. Mn(1) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent K(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-F(1) bond lengths are 1.96 Å. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mn(1) atom.

[CIF] data_KRb2MnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.383 _cell_length_b 6.383 _cell_length_c 6.383 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRb2MnF6 _chemical_formula_sum 'K1 Rb2 Mn1 F6' _cell_volume 183.883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.500 0.500 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Rb Rb2 1 0.750 0.750 0.750 1.0 Mn Mn3 1 0.000 0.000 0.000 1.0 F F4 1 0.217 0.783 0.217 1.0 F F5 1 0.783 0.783 0.217 1.0 F F6 1 0.783 0.217 0.783 1.0 F F7 1 0.783 0.217 0.217 1.0 F F8 1 0.217 0.783 0.783 1.0 F F9 1 0.217 0.217 0.783 1.0 [/CIF]

Dy2CuGe6

Amm2

orthorhombic

Dy2CuGe6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 10-coordinate geometry to two equivalent Ge(2), two equivalent Ge(4), two equivalent Ge(5), and four equivalent Ge(3) atoms. In the second Dy site, Dy(2) is bonded in a 14-coordinate geometry to four equivalent Cu(1), two equivalent Ge(1), two equivalent Ge(3), two equivalent Ge(6), and four equivalent Ge(4) atoms. Cu(1) is bonded in a 9-coordinate geometry to four equivalent Dy(2), one Ge(4), two equivalent Ge(1), and two equivalent Ge(6) atoms. There are six inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Dy(2), two equivalent Cu(1), one Ge(2), and four equivalent Ge(6) atoms. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to two equivalent Dy(1), one Ge(1), and four equivalent Ge(5) atoms. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Dy(2), four equivalent Dy(1), and two equivalent Ge(4) atoms. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), one Cu(1), and two equivalent Ge(3) atoms. In the fifth Ge site, Ge(5) is bonded in a 7-coordinate geometry to two equivalent Dy(1), one Ge(6), and four equivalent Ge(2) atoms. In the sixth Ge site, Ge(6) is bonded in a 9-coordinate geometry to two equivalent Dy(2), two equivalent Cu(1), one Ge(5), and four equivalent Ge(1) atoms.

Dy2CuGe6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 10-coordinate geometry to two equivalent Ge(2), two equivalent Ge(4), two equivalent Ge(5), and four equivalent Ge(3) atoms. Both Dy(1)-Ge(2) bond lengths are 2.99 Å. Both Dy(1)-Ge(4) bond lengths are 3.13 Å. Both Dy(1)-Ge(5) bond lengths are 2.99 Å. All Dy(1)-Ge(3) bond lengths are 2.99 Å. In the second Dy site, Dy(2) is bonded in a 14-coordinate geometry to four equivalent Cu(1), two equivalent Ge(1), two equivalent Ge(3), two equivalent Ge(6), and four equivalent Ge(4) atoms. All Dy(2)-Cu(1) bond lengths are 3.10 Å. Both Dy(2)-Ge(1) bond lengths are 3.20 Å. Both Dy(2)-Ge(3) bond lengths are 3.38 Å. Both Dy(2)-Ge(6) bond lengths are 3.21 Å. All Dy(2)-Ge(4) bond lengths are 3.10 Å. Cu(1) is bonded in a 9-coordinate geometry to four equivalent Dy(2), one Ge(4), two equivalent Ge(1), and two equivalent Ge(6) atoms. The Cu(1)-Ge(4) bond length is 2.32 Å. Both Cu(1)-Ge(1) bond lengths are 2.42 Å. Both Cu(1)-Ge(6) bond lengths are 2.41 Å. There are six inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Dy(2), two equivalent Cu(1), one Ge(2), and four equivalent Ge(6) atoms. The Ge(1)-Ge(2) bond length is 2.49 Å. All Ge(1)-Ge(6) bond lengths are 2.87 Å. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to two equivalent Dy(1), one Ge(1), and four equivalent Ge(5) atoms. All Ge(2)-Ge(5) bond lengths are 2.88 Å. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to two equivalent Dy(2), four equivalent Dy(1), and two equivalent Ge(4) atoms. Both Ge(3)-Ge(4) bond lengths are 2.55 Å. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to two equivalent Dy(1), four equivalent Dy(2), one Cu(1), and two equivalent Ge(3) atoms. In the fifth Ge site, Ge(5) is bonded in a 7-coordinate geometry to two equivalent Dy(1), one Ge(6), and four equivalent Ge(2) atoms. The Ge(5)-Ge(6) bond length is 2.51 Å. In the sixth Ge site, Ge(6) is bonded in a 9-coordinate geometry to two equivalent Dy(2), two equivalent Cu(1), one Ge(5), and four equivalent Ge(1) atoms.

[CIF] data_Dy2CuGe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.885 _cell_length_b 10.885 _cell_length_c 4.079 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 158.542 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2CuGe6 _chemical_formula_sum 'Dy2 Cu1 Ge6' _cell_volume 176.796 _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 0.005 0.995 0.000 1.0 Dy Dy1 1 0.669 0.331 0.000 1.0 Cu Cu2 1 0.224 0.776 0.500 1.0 Ge Ge3 1 0.285 0.715 0.000 1.0 Ge Ge4 1 0.402 0.598 0.000 1.0 Ge Ge5 1 0.543 0.457 0.500 1.0 Ge Ge6 1 0.116 0.884 0.500 1.0 Ge Ge7 1 0.902 0.098 0.500 1.0 Ge Ge8 1 0.785 0.215 0.500 1.0 [/CIF]

NaCeS2

R-3m

trigonal

NaCeS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent S(1) atoms to form NaS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent Ce(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. Ce(1) is bonded to six equivalent S(1) atoms to form CeS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent Ce(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. S(1) is bonded to three equivalent Na(1) and three equivalent Ce(1) atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedra are not tilted.

NaCeS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent S(1) atoms to form NaS6 octahedra that share corners with six equivalent Ce(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent Ce(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na(1)-S(1) bond lengths are 2.98 Å. Ce(1) is bonded to six equivalent S(1) atoms to form CeS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent Ce(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ce(1)-S(1) bond lengths are 2.86 Å. S(1) is bonded to three equivalent Na(1) and three equivalent Ce(1) atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_NaCeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.028 _cell_length_b 7.028 _cell_length_c 7.028 _cell_angle_alpha 34.515 _cell_angle_beta 34.515 _cell_angle_gamma 34.515 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCeS2 _chemical_formula_sum 'Na1 Ce1 S2' _cell_volume 99.431 _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 0.500 0.500 0.500 1.0 Ce Ce1 1 0.000 0.000 0.000 1.0 S S2 1 0.255 0.255 0.255 1.0 S S3 1 0.745 0.745 0.745 1.0 [/CIF]

Hf2ON2

P1

triclinic

Hf2ON2 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are sixteen inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(1), one N(14), one N(4), one N(5), one O(3), and one O(6) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, and an edgeedge with one Hf(6)N5O octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the second Hf site, Hf(2) is bonded to one N(1), one N(14), one N(16), one N(6), one O(2), and one O(8) atom to form HfN4O2 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(6)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the third Hf site, Hf(3) is bonded to one N(11), one N(14), one N(3), one N(8), one O(1), and one O(6) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the fourth Hf site, Hf(4) is bonded to one N(1), one N(2), one N(6), one O(3), one O(5), and one O(7) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, and an edgeedge with one Hf(2)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the fifth Hf site, Hf(5) is bonded to one N(1), one N(13), one N(3), one O(1), one O(4), and one O(7) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the sixth Hf site, Hf(6) is bonded to one N(10), one N(14), one N(2), one N(4), one N(9), and one O(8) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the seventh Hf site, Hf(7) is bonded to one N(11), one N(5), one N(9), one O(4), one O(5), and one O(7) atom to form HfN3O3 octahedra that share a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(6)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the eighth Hf site, Hf(8) is bonded to one N(12), one N(15), one N(3), one N(6), one N(9), and one O(4) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the ninth Hf site, Hf(9) is bonded to one N(12), one N(15), one N(2), one N(4), one N(8), and one O(1) atom to form HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(15)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(6)N5O octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the tenth Hf site, Hf(10) is bonded to one N(11), one N(2), one N(7), one O(1), one O(5), and one O(8) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(6)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the eleventh Hf site, Hf(11) is bonded to one N(10), one N(13), one N(3), one N(7), one O(3), and one O(6) atom to form HfN4O2 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(15)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, and an edgeedge with one Hf(12)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the twelfth Hf site, Hf(12) is bonded to one N(11), one N(15), one N(16), one N(5), one N(7), and one O(3) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(8)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, and an edgeedge with one Hf(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the thirteenth Hf site, Hf(13) is bonded to one N(12), one N(6), one N(8), one O(2), one O(5), and one O(6) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(8)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the fourteenth Hf site, Hf(14) is bonded to one N(10), one N(15), one N(4), one N(7), one O(2), and one O(4) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(6)N5O octahedra, an edgeedge with one Hf(8)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fifteenth Hf site, Hf(15) is bonded to one N(12), one N(13), one N(16), one N(5), one N(9), and one O(8) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(6)N5O octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the sixteenth Hf site, Hf(16) is bonded to one N(10), one N(13), one N(16), one N(8), one O(2), and one O(7) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, and an edgeedge with one Hf(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded to one Hf(1), one Hf(2), one Hf(4), and one Hf(5) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(6)Hf4 tetrahedra, an edgeedge with one N(14)Hf4 trigonal pyramid, an edgeedge with one O(3)Hf4 trigonal pyramid, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the second N site, N(2) is bonded to one Hf(10), one Hf(4), one Hf(6), and one Hf(9) atom to form NHf4 tetrahedra that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, an edgeedge with one O(5)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. In the third N site, N(3) is bonded to one Hf(11), one Hf(3), one Hf(5), and one Hf(8) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, an edgeedge with one O(4)Hf4 trigonal pyramid, and an edgeedge with one O(6)Hf4 trigonal pyramid. In the fourth N site, N(4) is bonded to one Hf(1), one Hf(14), one Hf(6), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(14)Hf4 trigonal pyramid, and an edgeedge with one N(15)Hf4 trigonal pyramid. In the fifth N site, N(5) is bonded to one Hf(1), one Hf(12), one Hf(15), and one Hf(7) atom to form distorted NHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(16)Hf4 trigonal pyramid, an edgeedge with one N(9)Hf4 trigonal pyramid, and an edgeedge with one O(3)Hf4 trigonal pyramid. In the sixth N site, N(6) is bonded to one Hf(13), one Hf(2), one Hf(4), and one Hf(8) atom to form NHf4 tetrahedra that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one O(2)Hf4 trigonal pyramid, and an edgeedge with one O(5)Hf4 trigonal pyramid. In the seventh N site, N(7) is bonded to one Hf(10), one Hf(11), one Hf(12), and one Hf(14) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(15)Hf4 trigonal pyramid, and an edgeedge with one O(3)Hf4 trigonal pyramid. In the eighth N site, N(8) is bonded to one Hf(13), one Hf(16), one Hf(3), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, an edgeedge with one O(2)Hf4 trigonal pyramid, and an edgeedge with one O(6)Hf4 trigonal pyramid. In the ninth N site, N(9) is bonded to one Hf(15), one Hf(6), one Hf(7), and one Hf(8) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one O(4)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. In the tenth N site, N(10) is bonded to one Hf(11), one Hf(14), one Hf(16), and one Hf(6) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, and an edgeedge with one O(2)Hf4 trigonal pyramid. In the eleventh N site, N(11) is bonded to one Hf(10), one Hf(12), one Hf(3), and one Hf(7) atom to form NHf4 tetrahedra that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, and an edgeedge with one O(5)Hf4 trigonal pyramid. In the twelfth N site, N(12) is bonded to one Hf(13), one Hf(15), one Hf(8), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(6)Hf4 tetrahedra, an edgeedge with one N(15)Hf4 trigonal pyramid, an edgeedge with one N(8)Hf4 trigonal pyramid, and an edgeedge with one N(9)Hf4 trigonal pyramid. In the thirteenth N site, N(13) is bonded to one Hf(11), one Hf(15), one Hf(16), and one Hf(5) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(16)Hf4 trigonal pyramid, an edgeedge with one N(3)Hf4 trigonal pyramid, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the fourteenth N site, N(14) is bonded to one Hf(1), one Hf(2), one Hf(3), and one Hf(6) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one O(6)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. In the fifteenth N site, N(15) is bonded to one Hf(12), one Hf(14), one Hf(8), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, and an edgeedge with one O(4)Hf4 trigonal pyramid. In the sixteenth N site, N(16) is bonded to one Hf(12), one Hf(15), one Hf(16), and one Hf(2) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one O(2)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Hf(10), one Hf(3), one Hf(5), and one Hf(9) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(3)Hf4 trigonal pyramid, and an edgeedge with one N(8)Hf4 trigonal pyramid. In the second O site, O(2) is bonded to one Hf(13), one Hf(14), one Hf(16), and one Hf(2) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(6)Hf4 tetrahedra, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(16)Hf4 trigonal pyramid, and an edgeedge with one N(8)Hf4 trigonal pyramid. In the third O site, O(3) is bonded to one Hf(1), one Hf(11), one Hf(12), and one Hf(4) atom to form distorted OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, and an edgeedge with one O(6)Hf4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Hf(14), one Hf(5), one Hf(7), and one Hf(8) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, an edgeedge with one N(15)Hf4 trigonal pyramid, an edgeedge with one N(3)Hf4 trigonal pyramid, an edgeedge with one N(9)Hf4 trigonal pyramid, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Hf(10), one Hf(13), one Hf(4), and one Hf(7) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(6)Hf4 tetrahedra, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Hf(1), one Hf(11), one Hf(13), and one Hf(3) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, an edgeedge with one N(14)Hf4 trigonal pyramid, an edgeedge with one N(3)Hf4 trigonal pyramid, an edgeedge with one N(8)Hf4 trigonal pyramid, and an edgeedge with one O(3)Hf4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Hf(16), one Hf(4), one Hf(5), and one Hf(7) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one O(4)Hf4 trigonal pyramid, and an edgeedge with one O(5)Hf4 trigonal pyramid. In the eighth O site, O(8) is bonded to one Hf(10), one Hf(15), one Hf(2), and one Hf(6) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(14)Hf4 trigonal pyramid, an edgeedge with one N(16)Hf4 trigonal pyramid, and an edgeedge with one N(9)Hf4 trigonal pyramid.

Hf2ON2 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are sixteen inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(1), one N(14), one N(4), one N(5), one O(3), and one O(6) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, and an edgeedge with one Hf(6)N5O octahedra. The corner-sharing octahedral tilt angles range from 50-57°. The Hf(1)-N(1) bond length is 2.10 Å. The Hf(1)-N(14) bond length is 2.18 Å. The Hf(1)-N(4) bond length is 2.06 Å. The Hf(1)-N(5) bond length is 2.13 Å. The Hf(1)-O(3) bond length is 2.27 Å. The Hf(1)-O(6) bond length is 2.21 Å. In the second Hf site, Hf(2) is bonded to one N(1), one N(14), one N(16), one N(6), one O(2), and one O(8) atom to form HfN4O2 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(6)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-58°. The Hf(2)-N(1) bond length is 2.18 Å. The Hf(2)-N(14) bond length is 2.09 Å. The Hf(2)-N(16) bond length is 2.14 Å. The Hf(2)-N(6) bond length is 2.13 Å. The Hf(2)-O(2) bond length is 2.23 Å. The Hf(2)-O(8) bond length is 2.19 Å. In the third Hf site, Hf(3) is bonded to one N(11), one N(14), one N(3), one N(8), one O(1), and one O(6) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Hf(3)-N(11) bond length is 2.09 Å. The Hf(3)-N(14) bond length is 2.07 Å. The Hf(3)-N(3) bond length is 2.13 Å. The Hf(3)-N(8) bond length is 2.15 Å. The Hf(3)-O(1) bond length is 2.29 Å. The Hf(3)-O(6) bond length is 2.28 Å. In the fourth Hf site, Hf(4) is bonded to one N(1), one N(2), one N(6), one O(3), one O(5), and one O(7) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, and an edgeedge with one Hf(2)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. The Hf(4)-N(1) bond length is 2.21 Å. The Hf(4)-N(2) bond length is 2.11 Å. The Hf(4)-N(6) bond length is 2.08 Å. The Hf(4)-O(3) bond length is 2.10 Å. The Hf(4)-O(5) bond length is 2.22 Å. The Hf(4)-O(7) bond length is 2.18 Å. In the fifth Hf site, Hf(5) is bonded to one N(1), one N(13), one N(3), one O(1), one O(4), and one O(7) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Hf(5)-N(1) bond length is 2.11 Å. The Hf(5)-N(13) bond length is 2.07 Å. The Hf(5)-N(3) bond length is 2.19 Å. The Hf(5)-O(1) bond length is 2.10 Å. The Hf(5)-O(4) bond length is 2.17 Å. The Hf(5)-O(7) bond length is 2.22 Å. In the sixth Hf site, Hf(6) is bonded to one N(10), one N(14), one N(2), one N(4), one N(9), and one O(8) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-56°. The Hf(6)-N(10) bond length is 2.09 Å. The Hf(6)-N(14) bond length is 2.19 Å. The Hf(6)-N(2) bond length is 2.16 Å. The Hf(6)-N(4) bond length is 2.19 Å. The Hf(6)-N(9) bond length is 2.14 Å. The Hf(6)-O(8) bond length is 2.26 Å. In the seventh Hf site, Hf(7) is bonded to one N(11), one N(5), one N(9), one O(4), one O(5), and one O(7) atom to form HfN3O3 octahedra that share a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(6)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-57°. The Hf(7)-N(11) bond length is 2.11 Å. The Hf(7)-N(5) bond length is 2.06 Å. The Hf(7)-N(9) bond length is 2.05 Å. The Hf(7)-O(4) bond length is 2.18 Å. The Hf(7)-O(5) bond length is 2.24 Å. The Hf(7)-O(7) bond length is 2.24 Å. In the eighth Hf site, Hf(8) is bonded to one N(12), one N(15), one N(3), one N(6), one N(9), and one O(4) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(15)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-58°. The Hf(8)-N(12) bond length is 2.24 Å. The Hf(8)-N(15) bond length is 2.15 Å. The Hf(8)-N(3) bond length is 2.13 Å. The Hf(8)-N(6) bond length is 2.10 Å. The Hf(8)-N(9) bond length is 2.16 Å. The Hf(8)-O(4) bond length is 2.33 Å. In the ninth Hf site, Hf(9) is bonded to one N(12), one N(15), one N(2), one N(4), one N(8), and one O(1) atom to form HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(15)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(6)N5O octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 54-58°. The Hf(9)-N(12) bond length is 2.16 Å. The Hf(9)-N(15) bond length is 2.09 Å. The Hf(9)-N(2) bond length is 2.19 Å. The Hf(9)-N(4) bond length is 2.14 Å. The Hf(9)-N(8) bond length is 2.21 Å. The Hf(9)-O(1) bond length is 2.28 Å. In the tenth Hf site, Hf(10) is bonded to one N(11), one N(2), one N(7), one O(1), one O(5), and one O(8) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(6)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Hf(10)-N(11) bond length is 2.13 Å. The Hf(10)-N(2) bond length is 2.18 Å. The Hf(10)-N(7) bond length is 2.10 Å. The Hf(10)-O(1) bond length is 2.12 Å. The Hf(10)-O(5) bond length is 2.16 Å. The Hf(10)-O(8) bond length is 2.15 Å. In the eleventh Hf site, Hf(11) is bonded to one N(10), one N(13), one N(3), one N(7), one O(3), and one O(6) atom to form HfN4O2 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(15)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(8)N5O octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, and an edgeedge with one Hf(12)N5O octahedra. The corner-sharing octahedral tilt angles range from 52-58°. The Hf(11)-N(10) bond length is 2.08 Å. The Hf(11)-N(13) bond length is 2.09 Å. The Hf(11)-N(3) bond length is 2.17 Å. The Hf(11)-N(7) bond length is 2.15 Å. The Hf(11)-O(3) bond length is 2.25 Å. The Hf(11)-O(6) bond length is 2.24 Å. In the twelfth Hf site, Hf(12) is bonded to one N(11), one N(15), one N(16), one N(5), one N(7), and one O(3) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(16)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(8)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(10)N3O3 octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(1)N4O2 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, and an edgeedge with one Hf(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-58°. The Hf(12)-N(11) bond length is 2.14 Å. The Hf(12)-N(15) bond length is 2.13 Å. The Hf(12)-N(16) bond length is 2.15 Å. The Hf(12)-N(5) bond length is 2.19 Å. The Hf(12)-N(7) bond length is 2.22 Å. The Hf(12)-O(3) bond length is 2.21 Å. In the thirteenth Hf site, Hf(13) is bonded to one N(12), one N(6), one N(8), one O(2), one O(5), and one O(6) atom to form distorted HfN3O3 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(14)N4O2 octahedra, a cornercorner with one Hf(15)N5O octahedra, an edgeedge with one Hf(4)N3O3 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(3)N4O2 octahedra, an edgeedge with one Hf(8)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Hf(13)-N(12) bond length is 2.05 Å. The Hf(13)-N(6) bond length is 2.19 Å. The Hf(13)-N(8) bond length is 2.14 Å. The Hf(13)-O(2) bond length is 2.23 Å. The Hf(13)-O(5) bond length is 2.17 Å. The Hf(13)-O(6) bond length is 2.11 Å. In the fourteenth Hf site, Hf(14) is bonded to one N(10), one N(15), one N(4), one N(7), one O(2), and one O(4) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(6)N5O octahedra, an edgeedge with one Hf(8)N5O octahedra, and an edgeedge with one Hf(9)N5O octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Hf(14)-N(10) bond length is 2.16 Å. The Hf(14)-N(15) bond length is 2.16 Å. The Hf(14)-N(4) bond length is 2.14 Å. The Hf(14)-N(7) bond length is 2.15 Å. The Hf(14)-O(2) bond length is 2.14 Å. The Hf(14)-O(4) bond length is 2.15 Å. In the fifteenth Hf site, Hf(15) is bonded to one N(12), one N(13), one N(16), one N(5), one N(9), and one O(8) atom to form distorted HfN5O octahedra that share a cornercorner with one Hf(10)N3O3 octahedra, a cornercorner with one Hf(13)N3O3 octahedra, a cornercorner with one Hf(5)N3O3 octahedra, a cornercorner with one Hf(1)N4O2 octahedra, a cornercorner with one Hf(11)N4O2 octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(7)N3O3 octahedra, an edgeedge with one Hf(16)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, an edgeedge with one Hf(12)N5O octahedra, an edgeedge with one Hf(6)N5O octahedra, and an edgeedge with one Hf(8)N5O octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Hf(15)-N(12) bond length is 2.14 Å. The Hf(15)-N(13) bond length is 2.14 Å. The Hf(15)-N(16) bond length is 2.21 Å. The Hf(15)-N(5) bond length is 2.12 Å. The Hf(15)-N(9) bond length is 2.21 Å. The Hf(15)-O(8) bond length is 2.21 Å. In the sixteenth Hf site, Hf(16) is bonded to one N(10), one N(13), one N(16), one N(8), one O(2), and one O(7) atom to form distorted HfN4O2 octahedra that share a cornercorner with one Hf(4)N3O3 octahedra, a cornercorner with one Hf(7)N3O3 octahedra, a cornercorner with one Hf(3)N4O2 octahedra, a cornercorner with one Hf(12)N5O octahedra, a cornercorner with one Hf(6)N5O octahedra, a cornercorner with one Hf(9)N5O octahedra, an edgeedge with one Hf(13)N3O3 octahedra, an edgeedge with one Hf(5)N3O3 octahedra, an edgeedge with one Hf(11)N4O2 octahedra, an edgeedge with one Hf(14)N4O2 octahedra, an edgeedge with one Hf(2)N4O2 octahedra, and an edgeedge with one Hf(15)N5O octahedra. The corner-sharing octahedral tilt angles range from 53-58°. The Hf(16)-N(10) bond length is 2.16 Å. The Hf(16)-N(13) bond length is 2.22 Å. The Hf(16)-N(16) bond length is 2.12 Å. The Hf(16)-N(8) bond length is 2.10 Å. The Hf(16)-O(2) bond length is 2.20 Å. The Hf(16)-O(7) bond length is 2.16 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded to one Hf(1), one Hf(2), one Hf(4), and one Hf(5) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(6)Hf4 tetrahedra, an edgeedge with one N(14)Hf4 trigonal pyramid, an edgeedge with one O(3)Hf4 trigonal pyramid, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the second N site, N(2) is bonded to one Hf(10), one Hf(4), one Hf(6), and one Hf(9) atom to form NHf4 tetrahedra that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, an edgeedge with one O(5)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. In the third N site, N(3) is bonded to one Hf(11), one Hf(3), one Hf(5), and one Hf(8) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, an edgeedge with one O(4)Hf4 trigonal pyramid, and an edgeedge with one O(6)Hf4 trigonal pyramid. In the fourth N site, N(4) is bonded to one Hf(1), one Hf(14), one Hf(6), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(14)Hf4 trigonal pyramid, and an edgeedge with one N(15)Hf4 trigonal pyramid. In the fifth N site, N(5) is bonded to one Hf(1), one Hf(12), one Hf(15), and one Hf(7) atom to form distorted NHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(16)Hf4 trigonal pyramid, an edgeedge with one N(9)Hf4 trigonal pyramid, and an edgeedge with one O(3)Hf4 trigonal pyramid. In the sixth N site, N(6) is bonded to one Hf(13), one Hf(2), one Hf(4), and one Hf(8) atom to form NHf4 tetrahedra that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one O(2)Hf4 trigonal pyramid, and an edgeedge with one O(5)Hf4 trigonal pyramid. In the seventh N site, N(7) is bonded to one Hf(10), one Hf(11), one Hf(12), and one Hf(14) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(15)Hf4 trigonal pyramid, and an edgeedge with one O(3)Hf4 trigonal pyramid. In the eighth N site, N(8) is bonded to one Hf(13), one Hf(16), one Hf(3), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, an edgeedge with one O(2)Hf4 trigonal pyramid, and an edgeedge with one O(6)Hf4 trigonal pyramid. In the ninth N site, N(9) is bonded to one Hf(15), one Hf(6), one Hf(7), and one Hf(8) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one O(4)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. In the tenth N site, N(10) is bonded to one Hf(11), one Hf(14), one Hf(16), and one Hf(6) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, and an edgeedge with one O(2)Hf4 trigonal pyramid. In the eleventh N site, N(11) is bonded to one Hf(10), one Hf(12), one Hf(3), and one Hf(7) atom to form NHf4 tetrahedra that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, an edgeedge with one O(1)Hf4 trigonal pyramid, and an edgeedge with one O(5)Hf4 trigonal pyramid. In the twelfth N site, N(12) is bonded to one Hf(13), one Hf(15), one Hf(8), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(6)Hf4 tetrahedra, an edgeedge with one N(15)Hf4 trigonal pyramid, an edgeedge with one N(8)Hf4 trigonal pyramid, and an edgeedge with one N(9)Hf4 trigonal pyramid. In the thirteenth N site, N(13) is bonded to one Hf(11), one Hf(15), one Hf(16), and one Hf(5) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(16)Hf4 trigonal pyramid, an edgeedge with one N(3)Hf4 trigonal pyramid, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the fourteenth N site, N(14) is bonded to one Hf(1), one Hf(2), one Hf(3), and one Hf(6) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one O(6)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. In the fifteenth N site, N(15) is bonded to one Hf(12), one Hf(14), one Hf(8), and one Hf(9) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, an edgeedge with one N(12)Hf4 trigonal pyramid, an edgeedge with one N(4)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, and an edgeedge with one O(4)Hf4 trigonal pyramid. In the sixteenth N site, N(16) is bonded to one Hf(12), one Hf(15), one Hf(16), and one Hf(2) atom to form NHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one O(2)Hf4 trigonal pyramid, and an edgeedge with one O(8)Hf4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Hf(10), one Hf(3), one Hf(5), and one Hf(9) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(3)Hf4 trigonal pyramid, and an edgeedge with one N(8)Hf4 trigonal pyramid. In the second O site, O(2) is bonded to one Hf(13), one Hf(14), one Hf(16), and one Hf(2) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(6)Hf4 tetrahedra, an edgeedge with one N(10)Hf4 trigonal pyramid, an edgeedge with one N(16)Hf4 trigonal pyramid, and an edgeedge with one N(8)Hf4 trigonal pyramid. In the third O site, O(3) is bonded to one Hf(1), one Hf(11), one Hf(12), and one Hf(4) atom to form distorted OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(14)Hf4 trigonal pyramid, a cornercorner with one N(15)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, a cornercorner with one O(7)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(5)Hf4 trigonal pyramid, an edgeedge with one N(7)Hf4 trigonal pyramid, and an edgeedge with one O(6)Hf4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Hf(14), one Hf(5), one Hf(7), and one Hf(8) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, an edgeedge with one N(15)Hf4 trigonal pyramid, an edgeedge with one N(3)Hf4 trigonal pyramid, an edgeedge with one N(9)Hf4 trigonal pyramid, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Hf(10), one Hf(13), one Hf(4), and one Hf(7) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, a cornercorner with one O(4)Hf4 trigonal pyramid, a cornercorner with one O(6)Hf4 trigonal pyramid, a cornercorner with one O(8)Hf4 trigonal pyramid, an edgeedge with one N(11)Hf4 tetrahedra, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(6)Hf4 tetrahedra, and an edgeedge with one O(7)Hf4 trigonal pyramid. In the sixth O site, O(6) is bonded to one Hf(1), one Hf(11), one Hf(13), and one Hf(3) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, an edgeedge with one N(14)Hf4 trigonal pyramid, an edgeedge with one N(3)Hf4 trigonal pyramid, an edgeedge with one N(8)Hf4 trigonal pyramid, and an edgeedge with one O(3)Hf4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Hf(16), one Hf(4), one Hf(5), and one Hf(7) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(2)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(16)Hf4 trigonal pyramid, a cornercorner with one N(3)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(8)Hf4 trigonal pyramid, a cornercorner with one N(9)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(3)Hf4 trigonal pyramid, an edgeedge with one N(1)Hf4 trigonal pyramid, an edgeedge with one N(13)Hf4 trigonal pyramid, an edgeedge with one O(4)Hf4 trigonal pyramid, and an edgeedge with one O(5)Hf4 trigonal pyramid. In the eighth O site, O(8) is bonded to one Hf(10), one Hf(15), one Hf(2), and one Hf(6) atom to form OHf4 trigonal pyramids that share a cornercorner with one N(11)Hf4 tetrahedra, a cornercorner with one N(6)Hf4 tetrahedra, a cornercorner with one N(1)Hf4 trigonal pyramid, a cornercorner with one N(10)Hf4 trigonal pyramid, a cornercorner with one N(12)Hf4 trigonal pyramid, a cornercorner with one N(13)Hf4 trigonal pyramid, a cornercorner with one N(4)Hf4 trigonal pyramid, a cornercorner with one N(5)Hf4 trigonal pyramid, a cornercorner with one N(7)Hf4 trigonal pyramid, a cornercorner with one O(1)Hf4 trigonal pyramid, a cornercorner with one O(2)Hf4 trigonal pyramid, a cornercorner with one O(5)Hf4 trigonal pyramid, an edgeedge with one N(2)Hf4 tetrahedra, an edgeedge with one N(14)Hf4 trigonal pyramid, an edgeedge with one N(16)Hf4 trigonal pyramid, and an edgeedge with one N(9)Hf4 trigonal pyramid.

[CIF] data_Hf2N2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.647 _cell_length_b 8.670 _cell_length_c 8.689 _cell_angle_alpha 109.522 _cell_angle_beta 109.426 _cell_angle_gamma 109.325 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2N2O _chemical_formula_sum 'Hf16 N16 O8' _cell_volume 502.357 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.219 0.258 0.977 1.0 Hf Hf1 1 0.996 0.489 0.992 1.0 Hf Hf2 1 0.753 0.972 0.722 1.0 Hf Hf3 1 0.245 0.532 0.784 1.0 Hf Hf4 1 0.538 0.783 0.252 1.0 Hf Hf5 1 0.038 0.282 0.253 1.0 Hf Hf6 1 0.512 0.019 0.006 1.0 Hf Hf7 1 0.723 0.256 0.470 1.0 Hf Hf8 1 0.500 0.490 0.502 1.0 Hf Hf9 1 0.288 0.753 0.541 1.0 Hf Hf10 1 0.989 0.991 0.484 1.0 Hf Hf11 1 0.467 0.210 0.748 1.0 Hf Hf12 1 0.953 0.710 0.741 1.0 Hf Hf13 1 0.251 0.039 0.292 1.0 Hf Hf14 1 0.744 0.462 0.209 1.0 Hf Hf15 1 0.785 0.747 0.032 1.0 N N16 1 0.277 0.535 0.048 1.0 N N17 1 0.261 0.492 0.538 1.0 N N18 1 0.769 0.044 0.513 1.0 N N19 1 0.276 0.262 0.229 1.0 N N20 1 0.464 0.237 0.007 1.0 N N21 1 0.970 0.461 0.730 1.0 N N22 1 0.223 0.949 0.489 1.0 N N23 1 0.731 0.743 0.775 1.0 N N24 1 0.771 0.227 0.237 1.0 N N25 1 0.990 0.032 0.261 1.0 N N26 1 0.542 0.004 0.771 1.0 N N27 1 0.742 0.519 0.467 1.0 N N28 1 0.756 0.727 0.270 1.0 N N29 1 0.954 0.227 0.965 1.0 N N30 1 0.511 0.269 0.542 1.0 N N31 1 0.731 0.468 0.953 1.0 O O32 1 0.481 0.727 0.450 1.0 O O33 1 0.050 0.774 0.038 1.0 O O34 1 0.234 0.272 0.726 1.0 O O35 1 0.447 0.981 0.217 1.0 O O36 1 0.229 0.776 0.768 1.0 O O37 1 0.020 0.967 0.740 1.0 O O38 1 0.532 0.764 0.989 1.0 O O39 1 0.038 0.548 0.272 1.0 [/CIF]

CsRbMo3O10

P-1

triclinic

CsRbMo3O10 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to one O(4), one O(6), one O(8), one O(9), two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. Rb(1) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(5), one O(7), two equivalent O(8), and two equivalent O(9) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(10), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(9), and two equivalent O(2) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Mo(2), and one Mo(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Rb(1), one Mo(3), and two equivalent Mo(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mo(3) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Cs(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Rb(1), and one Mo(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), one Mo(1), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Rb(1), and one Mo(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Cs(1), two equivalent Rb(1), and one Mo(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Rb(1), and one Mo(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Rb(1) and one Mo(1) atom.

CsRbMo3O10 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to one O(4), one O(6), one O(8), one O(9), two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. The Cs(1)-O(4) bond length is 3.32 Å. The Cs(1)-O(6) bond length is 3.12 Å. The Cs(1)-O(8) bond length is 3.36 Å. The Cs(1)-O(9) bond length is 3.22 Å. There is one shorter (3.43 Å) and one longer (3.47 Å) Cs(1)-O(1) bond length. There is one shorter (3.26 Å) and one longer (3.44 Å) Cs(1)-O(5) bond length. There is one shorter (3.12 Å) and one longer (3.68 Å) Cs(1)-O(7) bond length. Rb(1) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(5), one O(7), two equivalent O(8), and two equivalent O(9) atoms. The Rb(1)-O(10) bond length is 2.95 Å. The Rb(1)-O(2) bond length is 2.94 Å. The Rb(1)-O(5) bond length is 3.16 Å. The Rb(1)-O(7) bond length is 2.96 Å. There is one shorter (3.15 Å) and one longer (3.20 Å) Rb(1)-O(8) bond length. There is one shorter (2.86 Å) and one longer (3.23 Å) Rb(1)-O(9) bond length. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(10), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. The Mo(1)-O(10) bond length is 1.73 Å. The Mo(1)-O(4) bond length is 1.88 Å. The Mo(1)-O(6) bond length is 2.69 Å. The Mo(1)-O(7) bond length is 1.76 Å. There is one shorter (2.04 Å) and one longer (2.21 Å) Mo(1)-O(3) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(9), and two equivalent O(2) atoms. The Mo(2)-O(1) bond length is 1.99 Å. The Mo(2)-O(4) bond length is 2.48 Å. The Mo(2)-O(6) bond length is 1.75 Å. The Mo(2)-O(9) bond length is 1.76 Å. There is one shorter (1.90 Å) and one longer (2.22 Å) Mo(2)-O(2) bond length. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom. The Mo(3)-O(1) bond length is 1.94 Å. The Mo(3)-O(2) bond length is 2.39 Å. The Mo(3)-O(3) bond length is 2.00 Å. The Mo(3)-O(4) bond length is 2.28 Å. The Mo(3)-O(5) bond length is 1.74 Å. The Mo(3)-O(8) bond length is 1.75 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Mo(2), and one Mo(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Rb(1), one Mo(3), and two equivalent Mo(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mo(3) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Cs(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Rb(1), and one Mo(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), one Mo(1), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Rb(1), and one Mo(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Cs(1), two equivalent Rb(1), and one Mo(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Rb(1), and one Mo(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Rb(1) and one Mo(1) atom.

[CIF] data_CsRbMo3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.547 _cell_length_b 8.653 _cell_length_c 8.759 _cell_angle_alpha 63.237 _cell_angle_beta 85.649 _cell_angle_gamma 74.633 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsRbMo3O10 _chemical_formula_sum 'Cs2 Rb2 Mo6 O20' _cell_volume 556.976 _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 0.309 0.734 0.090 1.0 Cs Cs1 1 0.691 0.266 0.910 1.0 Rb Rb2 1 0.154 0.476 0.726 1.0 Rb Rb3 1 0.846 0.524 0.274 1.0 Mo Mo4 1 0.547 0.196 0.465 1.0 Mo Mo5 1 0.453 0.804 0.535 1.0 Mo Mo6 1 0.033 0.061 0.644 1.0 Mo Mo7 1 0.967 0.939 0.356 1.0 Mo Mo8 1 0.235 0.159 0.198 1.0 Mo Mo9 1 0.765 0.841 0.802 1.0 O O10 1 0.055 0.093 0.140 1.0 O O11 1 0.945 0.907 0.860 1.0 O O12 1 0.032 0.147 0.402 1.0 O O13 1 0.968 0.853 0.598 1.0 O O14 1 0.404 0.097 0.376 1.0 O O15 1 0.596 0.903 0.624 1.0 O O16 1 0.733 0.132 0.605 1.0 O O17 1 0.267 0.868 0.395 1.0 O O18 1 0.360 0.136 0.039 1.0 O O19 1 0.640 0.864 0.961 1.0 O O20 1 0.758 0.035 0.304 1.0 O O21 1 0.242 0.965 0.696 1.0 O O22 1 0.574 0.373 0.271 1.0 O O23 1 0.426 0.627 0.729 1.0 O O24 1 0.171 0.392 0.121 1.0 O O25 1 0.829 0.608 0.879 1.0 O O26 1 0.011 0.738 0.338 1.0 O O27 1 0.989 0.262 0.662 1.0 O O28 1 0.400 0.299 0.561 1.0 O O29 1 0.600 0.701 0.439 1.0 [/CIF]

CuZn(PO3)4

C2/c

monoclinic

CuZn(PO3)4 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. Zn(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-56°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-59°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(2) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom.

CuZn(PO3)4 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. Both Cu(1)-O(3) bond lengths are 2.04 Å. Both Cu(1)-O(4) bond lengths are 2.10 Å. Both Cu(1)-O(5) bond lengths are 2.12 Å. Zn(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Both Zn(1)-O(4) bond lengths are 2.22 Å. Both Zn(1)-O(5) bond lengths are 2.16 Å. Both Zn(1)-O(6) bond lengths are 2.02 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-56°. The P(1)-O(1) bond length is 1.61 Å. The P(1)-O(2) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.48 Å. The P(1)-O(4) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-59°. The P(2)-O(1) bond length is 1.64 Å. The P(2)-O(2) bond length is 1.61 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.48 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(2) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom.

[CIF] data_ZnCu(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.286 _cell_length_b 7.286 _cell_length_c 10.030 _cell_angle_alpha 67.094 _cell_angle_beta 67.094 _cell_angle_gamma 70.020 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu(PO3)4 _chemical_formula_sum 'Zn2 Cu2 P8 O24' _cell_volume 440.298 _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 0.949 0.051 0.750 1.0 Zn Zn1 1 0.051 0.949 0.250 1.0 Cu Cu2 1 0.000 0.500 0.500 1.0 Cu Cu3 1 0.500 0.000 0.000 1.0 P P4 1 0.703 0.686 0.802 1.0 P P5 1 0.314 0.297 0.698 1.0 P P6 1 0.297 0.314 0.198 1.0 P P7 1 0.686 0.703 0.302 1.0 P P8 1 0.746 0.270 0.022 1.0 P P9 1 0.730 0.254 0.478 1.0 P P10 1 0.254 0.730 0.978 1.0 P P11 1 0.270 0.746 0.522 1.0 O O12 1 0.466 0.683 0.845 1.0 O O13 1 0.317 0.534 0.655 1.0 O O14 1 0.534 0.317 0.155 1.0 O O15 1 0.683 0.466 0.345 1.0 O O16 1 0.791 0.495 0.928 1.0 O O17 1 0.505 0.209 0.572 1.0 O O18 1 0.209 0.505 0.072 1.0 O O19 1 0.495 0.791 0.428 1.0 O O20 1 0.808 0.664 0.647 1.0 O O21 1 0.336 0.192 0.853 1.0 O O22 1 0.192 0.336 0.353 1.0 O O23 1 0.664 0.808 0.147 1.0 O O24 1 0.711 0.877 0.825 1.0 O O25 1 0.123 0.289 0.675 1.0 O O26 1 0.289 0.123 0.175 1.0 O O27 1 0.877 0.711 0.325 1.0 O O28 1 0.710 0.189 0.916 1.0 O O29 1 0.811 0.290 0.584 1.0 O O30 1 0.290 0.811 0.084 1.0 O O31 1 0.189 0.710 0.416 1.0 O O32 1 0.909 0.149 0.095 1.0 O O33 1 0.851 0.091 0.405 1.0 O O34 1 0.091 0.851 0.905 1.0 O O35 1 0.149 0.909 0.595 1.0 [/CIF]

(SiH3)3P

P2_1/c

monoclinic

(SiH3)3P is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trisilylphosphane molecules. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one P(1), one H(1), one H(2), and one H(3) atom to form corner-sharing SiPH3 tetrahedra. In the second Si site, Si(2) is bonded to one P(1), one H(4), one H(8), and one H(9) atom to form corner-sharing SiPH3 tetrahedra. In the third Si site, Si(3) is bonded to one P(1), one H(5), one H(6), and one H(7) atom to form corner-sharing SiPH3 tetrahedra. P(1) is bonded in a distorted T-shaped geometry to one Si(1), one Si(2), and one Si(3) atom. There are nine inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one Si(3) atom. In the second H site, H(6) is bonded in a single-bond geometry to one Si(3) atom. In the third H site, H(7) is bonded in a single-bond geometry to one Si(3) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one Si(2) atom. In the fifth H site, H(1) is bonded in a single-bond geometry to one Si(1) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one Si(2) atom. In the seventh H site, H(2) is bonded in a single-bond geometry to one Si(1) atom. In the eighth H site, H(3) is bonded in a single-bond geometry to one Si(1) atom. In the ninth H site, H(4) is bonded in a single-bond geometry to one Si(2) atom.

(SiH3)3P is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trisilylphosphane molecules. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one P(1), one H(1), one H(2), and one H(3) atom to form corner-sharing SiPH3 tetrahedra. The Si(1)-P(1) bond length is 2.25 Å. The Si(1)-H(1) bond length is 1.48 Å. The Si(1)-H(2) bond length is 1.48 Å. The Si(1)-H(3) bond length is 1.48 Å. In the second Si site, Si(2) is bonded to one P(1), one H(4), one H(8), and one H(9) atom to form corner-sharing SiPH3 tetrahedra. The Si(2)-P(1) bond length is 2.25 Å. The Si(2)-H(4) bond length is 1.48 Å. The Si(2)-H(8) bond length is 1.48 Å. The Si(2)-H(9) bond length is 1.48 Å. In the third Si site, Si(3) is bonded to one P(1), one H(5), one H(6), and one H(7) atom to form corner-sharing SiPH3 tetrahedra. The Si(3)-P(1) bond length is 2.24 Å. The Si(3)-H(5) bond length is 1.48 Å. The Si(3)-H(6) bond length is 1.48 Å. The Si(3)-H(7) bond length is 1.48 Å. P(1) is bonded in a distorted T-shaped geometry to one Si(1), one Si(2), and one Si(3) atom. There are nine inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one Si(3) atom. In the second H site, H(6) is bonded in a single-bond geometry to one Si(3) atom. In the third H site, H(7) is bonded in a single-bond geometry to one Si(3) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one Si(2) atom. In the fifth H site, H(1) is bonded in a single-bond geometry to one Si(1) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one Si(2) atom. In the seventh H site, H(2) is bonded in a single-bond geometry to one Si(1) atom. In the eighth H site, H(3) is bonded in a single-bond geometry to one Si(1) atom. In the ninth H site, H(4) is bonded in a single-bond geometry to one Si(2) atom.

[CIF] data_Si3PH9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.890 _cell_length_b 6.099 _cell_length_c 9.811 _cell_angle_alpha 85.699 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si3PH9 _chemical_formula_sum 'Si12 P4 H36' _cell_volume 769.141 _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 Si Si0 1 0.885 0.898 0.336 1.0 Si Si1 1 0.385 0.102 0.164 1.0 Si Si2 1 0.115 0.102 0.664 1.0 Si Si3 1 0.615 0.898 0.836 1.0 Si Si4 1 0.783 0.289 0.122 1.0 Si Si5 1 0.283 0.711 0.378 1.0 Si Si6 1 0.217 0.711 0.878 1.0 Si Si7 1 0.717 0.289 0.622 1.0 Si Si8 1 0.038 0.298 0.201 1.0 Si Si9 1 0.538 0.702 0.299 1.0 Si Si10 1 0.962 0.702 0.799 1.0 Si Si11 1 0.462 0.298 0.701 1.0 P P12 1 0.885 0.268 0.308 1.0 P P13 1 0.385 0.732 0.192 1.0 P P14 1 0.115 0.732 0.692 1.0 P P15 1 0.615 0.268 0.808 1.0 H H16 1 0.974 0.824 0.422 1.0 H H17 1 0.474 0.176 0.078 1.0 H H18 1 0.026 0.176 0.578 1.0 H H19 1 0.526 0.824 0.922 1.0 H H20 1 0.787 0.827 0.404 1.0 H H21 1 0.287 0.173 0.096 1.0 H H22 1 0.213 0.173 0.596 1.0 H H23 1 0.713 0.827 0.904 1.0 H H24 1 0.892 0.800 0.202 1.0 H H25 1 0.392 0.200 0.298 1.0 H H26 1 0.108 0.200 0.798 1.0 H H27 1 0.608 0.800 0.702 1.0 H H28 1 0.679 0.206 0.165 1.0 H H29 1 0.179 0.794 0.335 1.0 H H30 1 0.321 0.794 0.835 1.0 H H31 1 0.821 0.206 0.665 1.0 H H32 1 0.452 0.143 0.592 1.0 H H33 1 0.952 0.857 0.908 1.0 H H34 1 0.548 0.857 0.408 1.0 H H35 1 0.048 0.143 0.092 1.0 H H36 1 0.378 0.251 0.803 1.0 H H37 1 0.878 0.749 0.697 1.0 H H38 1 0.622 0.749 0.197 1.0 H H39 1 0.122 0.251 0.303 1.0 H H40 1 0.449 0.526 0.640 1.0 H H41 1 0.949 0.474 0.860 1.0 H H42 1 0.551 0.474 0.360 1.0 H H43 1 0.051 0.526 0.140 1.0 H H44 1 0.676 0.156 0.513 1.0 H H45 1 0.176 0.844 0.987 1.0 H H46 1 0.324 0.844 0.487 1.0 H H47 1 0.824 0.156 0.013 1.0 H H48 1 0.725 0.523 0.569 1.0 H H49 1 0.225 0.477 0.931 1.0 H H50 1 0.275 0.477 0.431 1.0 H H51 1 0.775 0.523 0.069 1.0 [/CIF]

KAsF6

R-3

trigonal

KAsF6 crystallizes in the trigonal R-3 space group. K(1) is bonded to twelve equivalent F(1) atoms to form KF12 cuboctahedra that share corners with six equivalent As(1)F6 octahedra, edges with six equivalent K(1)F12 cuboctahedra, and faces with two equivalent As(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. As(1) is bonded to six equivalent F(1) atoms to form AsF6 octahedra that share corners with six equivalent K(1)F12 cuboctahedra and faces with two equivalent K(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one As(1) atom.

KAsF6 crystallizes in the trigonal R-3 space group. K(1) is bonded to twelve equivalent F(1) atoms to form KF12 cuboctahedra that share corners with six equivalent As(1)F6 octahedra, edges with six equivalent K(1)F12 cuboctahedra, and faces with two equivalent As(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are six shorter (2.83 Å) and six longer (2.91 Å) K(1)-F(1) bond lengths. As(1) is bonded to six equivalent F(1) atoms to form AsF6 octahedra that share corners with six equivalent K(1)F12 cuboctahedra and faces with two equivalent K(1)F12 cuboctahedra. All As(1)-F(1) bond lengths are 1.75 Å. F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one As(1) atom.

[CIF] data_KAsF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.844 _cell_length_b 4.844 _cell_length_c 4.844 _cell_angle_alpha 97.989 _cell_angle_beta 97.989 _cell_angle_gamma 97.989 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAsF6 _chemical_formula_sum 'K1 As1 F6' _cell_volume 110.020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.500 0.500 1.0 As As1 1 0.000 0.000 0.000 1.0 F F2 1 0.768 0.078 0.723 1.0 F F3 1 0.078 0.723 0.768 1.0 F F4 1 0.277 0.232 0.922 1.0 F F5 1 0.922 0.277 0.232 1.0 F F6 1 0.232 0.922 0.277 1.0 F F7 1 0.723 0.768 0.078 1.0 [/CIF]

AcPm3

I4/mmm

tetragonal

AcPm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Ac(1) is bonded to four equivalent Pm(2) and eight equivalent Pm(1) atoms to form AcPm12 cuboctahedra that share corners with four equivalent Ac(1)Pm12 cuboctahedra, corners with eight equivalent Pm(2)Ac4Pm8 cuboctahedra, edges with eight equivalent Ac(1)Pm12 cuboctahedra, edges with sixteen equivalent Pm(1)Ac4Pm8 cuboctahedra, faces with four equivalent Ac(1)Pm12 cuboctahedra, faces with six equivalent Pm(2)Ac4Pm8 cuboctahedra, and faces with eight equivalent Pm(1)Ac4Pm8 cuboctahedra. There are two inequivalent Pm sites. In the first Pm site, Pm(1) is bonded to four equivalent Ac(1), four equivalent Pm(1), and four equivalent Pm(2) atoms to form PmAc4Pm8 cuboctahedra that share corners with twelve equivalent Pm(1)Ac4Pm8 cuboctahedra, edges with eight equivalent Ac(1)Pm12 cuboctahedra, edges with eight equivalent Pm(1)Ac4Pm8 cuboctahedra, edges with eight equivalent Pm(2)Ac4Pm8 cuboctahedra, faces with four equivalent Ac(1)Pm12 cuboctahedra, faces with four equivalent Pm(2)Ac4Pm8 cuboctahedra, and faces with ten equivalent Pm(1)Ac4Pm8 cuboctahedra. In the second Pm site, Pm(2) is bonded to four equivalent Ac(1) and eight equivalent Pm(1) atoms to form PmAc4Pm8 cuboctahedra that share corners with four equivalent Pm(2)Ac4Pm8 cuboctahedra, corners with eight equivalent Ac(1)Pm12 cuboctahedra, edges with eight equivalent Pm(2)Ac4Pm8 cuboctahedra, edges with sixteen equivalent Pm(1)Ac4Pm8 cuboctahedra, faces with four equivalent Pm(2)Ac4Pm8 cuboctahedra, faces with six equivalent Ac(1)Pm12 cuboctahedra, and faces with eight equivalent Pm(1)Ac4Pm8 cuboctahedra.

AcPm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Ac(1) is bonded to four equivalent Pm(2) and eight equivalent Pm(1) atoms to form AcPm12 cuboctahedra that share corners with four equivalent Ac(1)Pm12 cuboctahedra, corners with eight equivalent Pm(2)Ac4Pm8 cuboctahedra, edges with eight equivalent Ac(1)Pm12 cuboctahedra, edges with sixteen equivalent Pm(1)Ac4Pm8 cuboctahedra, faces with four equivalent Ac(1)Pm12 cuboctahedra, faces with six equivalent Pm(2)Ac4Pm8 cuboctahedra, and faces with eight equivalent Pm(1)Ac4Pm8 cuboctahedra. All Ac(1)-Pm(2) bond lengths are 3.77 Å. All Ac(1)-Pm(1) bond lengths are 3.73 Å. There are two inequivalent Pm sites. In the first Pm site, Pm(1) is bonded to four equivalent Ac(1), four equivalent Pm(1), and four equivalent Pm(2) atoms to form PmAc4Pm8 cuboctahedra that share corners with twelve equivalent Pm(1)Ac4Pm8 cuboctahedra, edges with eight equivalent Ac(1)Pm12 cuboctahedra, edges with eight equivalent Pm(1)Ac4Pm8 cuboctahedra, edges with eight equivalent Pm(2)Ac4Pm8 cuboctahedra, faces with four equivalent Ac(1)Pm12 cuboctahedra, faces with four equivalent Pm(2)Ac4Pm8 cuboctahedra, and faces with ten equivalent Pm(1)Ac4Pm8 cuboctahedra. All Pm(1)-Pm(1) bond lengths are 3.77 Å. All Pm(1)-Pm(2) bond lengths are 3.73 Å. In the second Pm site, Pm(2) is bonded to four equivalent Ac(1) and eight equivalent Pm(1) atoms to form PmAc4Pm8 cuboctahedra that share corners with four equivalent Pm(2)Ac4Pm8 cuboctahedra, corners with eight equivalent Ac(1)Pm12 cuboctahedra, edges with eight equivalent Pm(2)Ac4Pm8 cuboctahedra, edges with sixteen equivalent Pm(1)Ac4Pm8 cuboctahedra, faces with four equivalent Pm(2)Ac4Pm8 cuboctahedra, faces with six equivalent Ac(1)Pm12 cuboctahedra, and faces with eight equivalent Pm(1)Ac4Pm8 cuboctahedra.

[CIF] data_AcPm3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.448 _cell_length_b 6.448 _cell_length_c 6.448 _cell_angle_alpha 131.168 _cell_angle_beta 131.168 _cell_angle_gamma 71.547 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcPm3 _chemical_formula_sum 'Ac1 Pm3' _cell_volume 148.649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 0.000 0.000 0.000 1.0 Pm Pm1 1 0.750 0.250 0.500 1.0 Pm Pm2 1 0.250 0.750 0.500 1.0 Pm Pm3 1 0.500 0.500 0.000 1.0 [/CIF]

Mg6NiZn

Amm2

orthorhombic

Mg6NiZn crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms. In the second Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(3,3); and two equivalent Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Ni2 cuboctahedra; corners with six equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with two equivalent Zn(1)Mg10Ni2 cuboctahedra; edges with four equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Ni(1)Mg10Zn2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zn2Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with ten Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; and faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zn2Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with ten Mg(3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; and faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra. In the sixth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3,3); and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with six equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Zn(1)Mg10Ni2 cuboctahedra. In the seventh Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms. In the eighth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zn2Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with ten Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; and faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra. Ni(1) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(3,3,3); and two equivalent Zn(1) atoms to form NiMg10Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with six equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Mg(2)Mg10Zn2 cuboctahedra. Zn(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four Mg(3,3); and two equivalent Ni(1) atoms to form ZnMg10Ni2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zn2 cuboctahedra; corners with six equivalent Zn(1)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg10Ni2 cuboctahedra.

Mg6NiZn crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms. There is one shorter (2.86 Å) and one longer (3.19 Å) Mg(1)-Mg(1) bond length. There is one shorter (2.99 Å) and one longer (3.05 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Mg(4) bond lengths are 3.00 Å. Both Mg(1)-Ni(1) bond lengths are 2.91 Å. There is one shorter (2.86 Å) and one longer (3.18 Å) Mg(1)-Zn(1) bond length. In the second Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms. There is one shorter (2.99 Å) and one longer (3.05 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Mg(4) bond lengths are 3.00 Å. Both Mg(1)-Ni(1) bond lengths are 2.91 Å. There is one shorter (2.86 Å) and one longer (3.18 Å) Mg(1)-Zn(1) bond length. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1,1); four Mg(3,3); and two equivalent Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Ni2 cuboctahedra; corners with six equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with two equivalent Zn(1)Mg10Ni2 cuboctahedra; edges with four equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Ni(1)Mg10Zn2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 2.99 Å. The Mg(2)-Mg(1) bond length is 2.99 Å. All Mg(2)-Mg(3,3) bond lengths are 2.98 Å. Both Mg(2)-Zn(1) bond lengths are 3.03 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zn2Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with ten Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; and faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra. There is one shorter (2.95 Å) and one longer (3.11 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.00 Å) and one longer (3.04 Å) Mg(3)-Mg(4) bond length. There is one shorter (2.97 Å) and one longer (3.07 Å) Mg(3)-Ni(1) bond length. Both Mg(3)-Zn(1) bond lengths are 2.96 Å. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zn2Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with ten Mg(3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; and faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra. There is one shorter (3.00 Å) and one longer (3.04 Å) Mg(3)-Mg(4) bond length. There is one shorter (2.97 Å) and one longer (3.07 Å) Mg(3)-Ni(1) bond length. Both Mg(3)-Zn(1) bond lengths are 2.96 Å. In the sixth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3,3); and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with six equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Zn(1)Mg10Ni2 cuboctahedra. Both Mg(4)-Mg(1) bond lengths are 3.00 Å. The Mg(4)-Mg(3) bond length is 3.04 Å. Both Mg(4)-Ni(1) bond lengths are 3.03 Å. In the seventh Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms. There is one shorter (2.86 Å) and one longer (3.19 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Ni(1) bond lengths are 2.91 Å. There is one shorter (2.86 Å) and one longer (3.18 Å) Mg(1)-Zn(1) bond length. In the eighth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zn2Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with four equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with ten Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; and faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra. Both Mg(3)-Mg(1) bond lengths are 3.07 Å. Both Mg(3)-Mg(2) bond lengths are 2.98 Å. There is one shorter (2.95 Å) and one longer (3.11 Å) Mg(3)-Mg(3) bond length. There is one shorter (2.97 Å) and one longer (3.07 Å) Mg(3)-Ni(1) bond length. Both Mg(3)-Zn(1) bond lengths are 2.96 Å. Ni(1) is bonded to two equivalent Mg(4); four Mg(1,1); four Mg(3,3,3); and two equivalent Zn(1) atoms to form NiMg10Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ni2 cuboctahedra; corners with six equivalent Ni(1)Mg10Zn2 cuboctahedra; corners with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with two equivalent Mg(4)Mg10Ni2 cuboctahedra; edges with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; edges with four equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg10Ni2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with four Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Mg(2)Mg10Zn2 cuboctahedra. Both Ni(1)-Zn(1) bond lengths are 2.96 Å. Zn(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four Mg(3,3); and two equivalent Ni(1) atoms to form ZnMg10Ni2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zn2 cuboctahedra; corners with six equivalent Zn(1)Mg10Ni2 cuboctahedra; edges with two equivalent Mg(2)Mg10Zn2 cuboctahedra; edges with four equivalent Ni(1)Mg10Zn2 cuboctahedra; edges with eight Mg(3,3,3)Mg8Zn2Ni2 cuboctahedra; faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra; faces with two equivalent Ni(1)Mg10Zn2 cuboctahedra; faces with two equivalent Zn(1)Mg10Ni2 cuboctahedra; faces with four Mg(3,3)Mg8Zn2Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg10Ni2 cuboctahedra.

[CIF] data_Mg6ZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.832 _cell_length_b 6.039 _cell_length_c 6.039 _cell_angle_alpha 119.807 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6ZnNi _chemical_formula_sum 'Mg6 Zn1 Ni1' _cell_volume 152.936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 1.000 0.644 0.828 1.0 Mg Mg1 1 0.000 0.172 0.356 1.0 Mg Mg2 1 0.000 0.666 0.334 1.0 Mg Mg3 1 0.500 0.845 0.668 1.0 Mg Mg4 1 0.500 0.332 0.155 1.0 Mg Mg5 1 0.500 0.834 0.166 1.0 Ni Ni6 1 0.500 0.335 0.665 1.0 Zn Zn7 1 0.000 0.171 0.829 1.0 [/CIF]

MgZn2(BiO3)4

P1

triclinic

MgZn2(BiO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(3), one O(7), and one O(8) atom to form MgO4 tetrahedra that share a cornercorner with one Bi(2)O6 octahedra, a cornercorner with one Bi(4)O6 octahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, a cornercorner with one Zn(2)O5 trigonal bipyramid, and an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(11), one O(4), one O(8), and one O(9) atom to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one Bi(2)O6 octahedra, corners with two equivalent Bi(4)O6 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second Zn site, Zn(2) is bonded to one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one Bi(2)O6 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and edges with two equivalent Bi(4)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(5), and one O(7) atom. In the second Bi site, Bi(2) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form BiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, a cornercorner with one Zn(2)O5 trigonal bipyramid, an edgeedge with one Mg(1)O4 tetrahedra, and an edgeedge with one Zn(1)O5 trigonal bipyramid. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(6), and one O(9) atom. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form distorted BiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, and edges with two equivalent Zn(2)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Bi(3), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Zn(2), one Bi(3), and one Bi(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Bi(1), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Zn(2), one Bi(1), and one Bi(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Zn(2), one Bi(3), and one Bi(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zn(1), and one Bi(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Zn(1), one Bi(2), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Zn(2), one Bi(3), and one Bi(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Zn(1), one Bi(1), and one Bi(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Zn(2), one Bi(2), and one Bi(3) atom.

MgZn2(BiO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(3), one O(7), and one O(8) atom to form MgO4 tetrahedra that share a cornercorner with one Bi(2)O6 octahedra, a cornercorner with one Bi(4)O6 octahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, a cornercorner with one Zn(2)O5 trigonal bipyramid, and an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. The Mg(1)-O(10) bond length is 1.98 Å. The Mg(1)-O(3) bond length is 1.93 Å. The Mg(1)-O(7) bond length is 1.93 Å. The Mg(1)-O(8) bond length is 1.97 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(11), one O(4), one O(8), and one O(9) atom to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one Bi(2)O6 octahedra, corners with two equivalent Bi(4)O6 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. The Zn(1)-O(1) bond length is 2.01 Å. The Zn(1)-O(11) bond length is 2.06 Å. The Zn(1)-O(4) bond length is 2.07 Å. The Zn(1)-O(8) bond length is 2.09 Å. The Zn(1)-O(9) bond length is 2.13 Å. In the second Zn site, Zn(2) is bonded to one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one Bi(2)O6 octahedra, a cornercorner with one Mg(1)O4 tetrahedra, and edges with two equivalent Bi(4)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Zn(2)-O(10) bond length is 2.16 Å. The Zn(2)-O(12) bond length is 2.14 Å. The Zn(2)-O(2) bond length is 2.06 Å. The Zn(2)-O(5) bond length is 2.09 Å. The Zn(2)-O(6) bond length is 2.08 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(5), and one O(7) atom. The Bi(1)-O(11) bond length is 2.35 Å. The Bi(1)-O(3) bond length is 2.33 Å. The Bi(1)-O(4) bond length is 2.12 Å. The Bi(1)-O(5) bond length is 2.40 Å. The Bi(1)-O(7) bond length is 2.23 Å. In the second Bi site, Bi(2) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form BiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Zn(1)O5 trigonal bipyramid, a cornercorner with one Zn(2)O5 trigonal bipyramid, an edgeedge with one Mg(1)O4 tetrahedra, and an edgeedge with one Zn(1)O5 trigonal bipyramid. The Bi(2)-O(12) bond length is 2.24 Å. The Bi(2)-O(3) bond length is 2.11 Å. The Bi(2)-O(4) bond length is 2.12 Å. The Bi(2)-O(7) bond length is 2.17 Å. The Bi(2)-O(8) bond length is 2.11 Å. The Bi(2)-O(9) bond length is 2.21 Å. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(6), and one O(9) atom. The Bi(3)-O(1) bond length is 2.20 Å. The Bi(3)-O(10) bond length is 2.54 Å. The Bi(3)-O(12) bond length is 2.15 Å. The Bi(3)-O(2) bond length is 2.13 Å. The Bi(3)-O(6) bond length is 2.24 Å. The Bi(3)-O(9) bond length is 2.20 Å. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form distorted BiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, and edges with two equivalent Zn(2)O5 trigonal bipyramids. The Bi(4)-O(1) bond length is 2.26 Å. The Bi(4)-O(10) bond length is 2.21 Å. The Bi(4)-O(11) bond length is 2.13 Å. The Bi(4)-O(2) bond length is 2.25 Å. The Bi(4)-O(5) bond length is 2.15 Å. The Bi(4)-O(6) bond length is 2.21 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Bi(3), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Zn(2), one Bi(3), and one Bi(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Bi(1), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Zn(2), one Bi(1), and one Bi(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Zn(2), one Bi(3), and one Bi(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zn(1), and one Bi(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Zn(1), one Bi(2), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Zn(2), one Bi(3), and one Bi(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Zn(1), one Bi(1), and one Bi(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Zn(2), one Bi(2), and one Bi(3) atom.

[CIF] data_MgZn2(BiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.144 _cell_length_b 6.170 _cell_length_c 7.801 _cell_angle_alpha 92.031 _cell_angle_beta 89.688 _cell_angle_gamma 81.114 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn2(BiO3)4 _chemical_formula_sum 'Mg1 Zn2 Bi4 O12' _cell_volume 291.937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.828 0.124 0.932 1.0 Zn Zn1 1 0.443 0.520 0.234 1.0 Zn Zn2 1 0.062 0.876 0.621 1.0 Bi Bi3 1 0.406 0.941 0.998 1.0 Bi Bi4 1 0.978 0.538 0.023 1.0 Bi Bi5 1 0.920 0.415 0.507 1.0 Bi Bi6 1 0.537 0.006 0.507 1.0 O O7 1 0.610 0.328 0.407 1.0 O O8 1 0.181 0.153 0.544 1.0 O O9 1 0.786 0.852 0.033 1.0 O O10 1 0.294 0.635 0.010 1.0 O O11 1 0.391 0.833 0.700 1.0 O O12 1 0.839 0.771 0.449 1.0 O O13 1 0.120 0.203 0.951 1.0 O O14 1 0.693 0.393 0.059 1.0 O O15 1 0.117 0.455 0.277 1.0 O O16 1 0.781 0.124 0.682 1.0 O O17 1 0.414 0.852 0.288 1.0 O O18 1 0.972 0.595 0.740 1.0 [/CIF]

Li2Zr6MnCl15

I4/mmm

tetragonal

Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent Cl(2) and four equivalent Cl(4) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with four equivalent Zr(1)MnCl5 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Mn(1), one Cl(1), and four equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(1)MnCl5 octahedra, corners with four equivalent Li(1)Cl6 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to one Mn(1), one Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(2)MnCl5 octahedra, edges with two equivalent Li(1)Cl6 octahedra, edges with two equivalent Zr(1)MnCl5 octahedra, and edges with two equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(2) atoms. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Zr(2) atoms. In the fourth Cl site, Cl(4) is bonded in a T-shaped geometry to one Li(1), one Zr(1), and one Zr(2) atom.

Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent Cl(2) and four equivalent Cl(4) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with four equivalent Zr(1)MnCl5 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(1)-Cl(2) bond lengths are 2.61 Å. All Li(1)-Cl(4) bond lengths are 2.70 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Mn(1), one Cl(1), and four equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(1)MnCl5 octahedra, corners with four equivalent Li(1)Cl6 octahedra, and edges with four equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Zr(1)-Mn(1) bond length is 2.46 Å. The Zr(1)-Cl(1) bond length is 2.76 Å. All Zr(1)-Cl(4) bond lengths are 2.62 Å. In the second Zr site, Zr(2) is bonded to one Mn(1), one Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms to form ZrMnCl5 octahedra that share corners with two equivalent Zr(2)MnCl5 octahedra, edges with two equivalent Li(1)Cl6 octahedra, edges with two equivalent Zr(1)MnCl5 octahedra, and edges with two equivalent Zr(2)MnCl5 octahedra. The corner-sharing octahedra are not tilted. The Zr(2)-Mn(1) bond length is 2.42 Å. The Zr(2)-Cl(2) bond length is 2.90 Å. Both Zr(2)-Cl(3) bond lengths are 2.57 Å. Both Zr(2)-Cl(4) bond lengths are 2.57 Å. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(2) atoms. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent Zr(2) atoms. In the fourth Cl site, Cl(4) is bonded in a T-shaped geometry to one Li(1), one Zr(1), and one Zr(2) atom.

[CIF] data_Li2Zr6MnCl15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.150 _cell_length_b 9.150 _cell_length_c 9.150 _cell_angle_alpha 108.960 _cell_angle_beta 108.960 _cell_angle_gamma 110.499 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Zr6MnCl15 _chemical_formula_sum 'Li2 Zr6 Mn1 Cl15' _cell_volume 589.491 _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 0.750 0.500 1.0 Li Li1 1 0.750 0.250 0.500 1.0 Zr Zr2 1 0.764 0.764 0.000 1.0 Zr Zr3 1 0.000 0.227 0.227 1.0 Zr Zr4 1 0.227 0.000 0.227 1.0 Zr Zr5 1 0.236 0.236 0.000 1.0 Zr Zr6 1 0.000 0.773 0.773 1.0 Zr Zr7 1 0.773 0.000 0.773 1.0 Mn Mn8 1 0.000 0.000 0.000 1.0 Cl Cl9 1 0.500 0.500 0.000 1.0 Cl Cl10 1 0.000 0.500 0.500 1.0 Cl Cl11 1 0.500 0.000 0.500 1.0 Cl Cl12 1 0.242 0.242 0.483 1.0 Cl Cl13 1 0.001 0.755 0.247 1.0 Cl Cl14 1 0.755 0.001 0.247 1.0 Cl Cl15 1 0.242 0.758 0.000 1.0 Cl Cl16 1 0.492 0.245 0.247 1.0 Cl Cl17 1 0.245 0.999 0.753 1.0 Cl Cl18 1 0.758 0.242 0.000 1.0 Cl Cl19 1 0.999 0.245 0.753 1.0 Cl Cl20 1 0.245 0.492 0.247 1.0 Cl Cl21 1 0.758 0.758 0.517 1.0 Cl Cl22 1 0.508 0.755 0.753 1.0 Cl Cl23 1 0.755 0.508 0.753 1.0 [/CIF]

MgV2Fe2(H2O5)2

P1

triclinic

MgV2Fe2(H2O5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one V(1)O4 tetrahedra, and an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-63°. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), and one O(7) atom to form VO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with three equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(1) and one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one V(2), one Fe(2), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one H(1), and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Mg(1), one Fe(2), one H(2), and one H(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one V(2), one Fe(1), and one Fe(2) atom.

MgV2Fe2(H2O5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, an edgeedge with one V(1)O4 tetrahedra, and an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Mg(1)-O(10) bond length is 2.21 Å. The Mg(1)-O(4) bond length is 2.08 Å. The Mg(1)-O(6) bond length is 2.08 Å. The Mg(1)-O(7) bond length is 2.09 Å. The Mg(1)-O(8) bond length is 2.20 Å. The Mg(1)-O(9) bond length is 2.09 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-63°. The V(1)-O(3) bond length is 1.68 Å. The V(1)-O(4) bond length is 1.76 Å. The V(1)-O(5) bond length is 1.80 Å. The V(1)-O(8) bond length is 1.75 Å. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), and one O(7) atom to form VO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. The V(2)-O(1) bond length is 1.76 Å. The V(2)-O(10) bond length is 1.80 Å. The V(2)-O(2) bond length is 1.68 Å. The V(2)-O(7) bond length is 1.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), one O(5), and one O(8) atom. The Fe(1)-O(10) bond length is 2.33 Å. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.05 Å. The Fe(1)-O(8) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with three equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Fe(2)-O(1) bond length is 2.17 Å. The Fe(2)-O(10) bond length is 2.13 Å. The Fe(2)-O(3) bond length is 2.08 Å. The Fe(2)-O(5) bond length is 2.30 Å. The Fe(2)-O(7) bond length is 2.09 Å. The Fe(2)-O(9) bond length is 2.40 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 1.00 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(9) atom. The H(2)-O(1) bond length is 1.62 Å. The H(2)-O(9) bond length is 1.03 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(1) and one O(6) atom. The H(3)-O(1) bond length is 1.75 Å. The H(3)-O(6) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(9) atom. The H(4)-O(9) bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one V(2), one Fe(2), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one H(1), and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Mg(1), one Fe(2), one H(2), and one H(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one V(2), one Fe(1), and one Fe(2) atom.

[CIF] data_MgV2Fe2(H2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.770 _cell_length_b 6.092 _cell_length_c 7.046 _cell_angle_alpha 100.624 _cell_angle_beta 91.915 _cell_angle_gamma 111.268 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2Fe2(H2O5)2 _chemical_formula_sum 'Mg1 V2 Fe2 H4 O10' _cell_volume 225.455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.039 0.256 0.501 1.0 V V1 1 0.276 0.660 0.791 1.0 V V2 1 0.737 0.400 0.266 1.0 Fe Fe3 1 0.607 0.255 0.736 1.0 Fe Fe4 1 0.379 0.803 0.333 1.0 H H5 1 0.074 0.959 0.695 1.0 H H6 1 0.913 0.851 0.284 1.0 H H7 1 0.806 0.840 0.579 1.0 H H8 1 0.112 0.011 0.157 1.0 O O9 1 0.670 0.659 0.350 1.0 O O10 1 0.623 0.290 0.031 1.0 O O11 1 0.361 0.759 0.032 1.0 O O12 1 0.377 0.433 0.677 1.0 O O13 1 0.362 0.903 0.663 1.0 O O14 1 0.922 0.993 0.667 1.0 O O15 1 0.065 0.484 0.307 1.0 O O16 1 0.954 0.504 0.731 1.0 O O17 1 0.083 0.989 0.289 1.0 O O18 1 0.642 0.166 0.403 1.0 [/CIF]

Dy3Al

Pm-3m

cubic

Dy3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Dy(1) is bonded to eight equivalent Dy(1) and four equivalent Al(1) atoms to form DyDy8Al4 cuboctahedra that share corners with twelve equivalent Dy(1)Dy8Al4 cuboctahedra, edges with eight equivalent Al(1)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Al4 cuboctahedra, faces with four equivalent Al(1)Dy12 cuboctahedra, and faces with fourteen equivalent Dy(1)Dy8Al4 cuboctahedra. Al(1) is bonded to twelve equivalent Dy(1) atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent Al(1)Dy12 cuboctahedra, edges with twenty-four equivalent Dy(1)Dy8Al4 cuboctahedra, faces with six equivalent Al(1)Dy12 cuboctahedra, and faces with twelve equivalent Dy(1)Dy8Al4 cuboctahedra.

Dy3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Dy(1) is bonded to eight equivalent Dy(1) and four equivalent Al(1) atoms to form DyDy8Al4 cuboctahedra that share corners with twelve equivalent Dy(1)Dy8Al4 cuboctahedra, edges with eight equivalent Al(1)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Al4 cuboctahedra, faces with four equivalent Al(1)Dy12 cuboctahedra, and faces with fourteen equivalent Dy(1)Dy8Al4 cuboctahedra. All Dy(1)-Dy(1) bond lengths are 3.35 Å. All Dy(1)-Al(1) bond lengths are 3.35 Å. Al(1) is bonded to twelve equivalent Dy(1) atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent Al(1)Dy12 cuboctahedra, edges with twenty-four equivalent Dy(1)Dy8Al4 cuboctahedra, faces with six equivalent Al(1)Dy12 cuboctahedra, and faces with twelve equivalent Dy(1)Dy8Al4 cuboctahedra.

[CIF] data_Dy3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.737 _cell_length_b 4.737 _cell_length_c 4.737 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3Al _chemical_formula_sum 'Dy3 Al1' _cell_volume 106.314 _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 0.000 0.500 0.500 1.0 Dy Dy1 1 0.500 0.000 0.500 1.0 Dy Dy2 1 0.500 0.500 0.000 1.0 Al Al3 1 0.000 0.000 0.000 1.0 [/CIF]

PI3

P6_3

hexagonal

PI3 is Upper Bainite structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two phosphorus triiodide molecules. P(1) is bonded in a trigonal non-coplanar geometry to three equivalent I(1) atoms. I(1) is bonded in a single-bond geometry to one P(1) atom.

PI3 is Upper Bainite structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two phosphorus triiodide molecules. P(1) is bonded in a trigonal non-coplanar geometry to three equivalent I(1) atoms. All P(1)-I(1) bond lengths are 2.47 Å. I(1) is bonded in a single-bond geometry to one P(1) atom.

[CIF] data_PI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.275 _cell_length_b 7.275 _cell_length_c 7.639 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PI3 _chemical_formula_sum 'P2 I6' _cell_volume 350.104 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.667 0.333 0.638 1.0 P P1 1 0.333 0.667 0.138 1.0 I I2 1 0.346 0.307 0.503 1.0 I I3 1 0.654 0.693 0.003 1.0 I I4 1 0.307 0.961 0.003 1.0 I I5 1 0.961 0.654 0.503 1.0 I I6 1 0.693 0.039 0.503 1.0 I I7 1 0.039 0.346 0.003 1.0 [/CIF]

YbAgMg

Pnma

orthorhombic

YbAgMg crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent Ag(1) atoms. Yb(1) is bonded in a 5-coordinate geometry to five equivalent Ag(1) atoms. Ag(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1) and five equivalent Yb(1) atoms.

YbAgMg crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent Ag(1) atoms. There are a spread of Mg(1)-Ag(1) bond distances ranging from 2.85-2.91 Å. Yb(1) is bonded in a 5-coordinate geometry to five equivalent Ag(1) atoms. There are a spread of Yb(1)-Ag(1) bond distances ranging from 3.10-3.21 Å. Ag(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1) and five equivalent Yb(1) atoms.

[CIF] data_YbMgAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.250 _cell_length_b 7.488 _cell_length_c 8.934 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbMgAg _chemical_formula_sum 'Yb4 Mg4 Ag4' _cell_volume 284.370 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.250 0.540 0.177 1.0 Yb Yb1 1 0.750 0.460 0.823 1.0 Yb Yb2 1 0.750 0.960 0.677 1.0 Yb Yb3 1 0.250 0.040 0.323 1.0 Mg Mg4 1 0.250 0.635 0.560 1.0 Mg Mg5 1 0.750 0.365 0.440 1.0 Mg Mg6 1 0.750 0.865 0.060 1.0 Mg Mg7 1 0.250 0.135 0.940 1.0 Ag Ag8 1 0.250 0.756 0.867 1.0 Ag Ag9 1 0.750 0.244 0.133 1.0 Ag Ag10 1 0.750 0.744 0.367 1.0 Ag Ag11 1 0.250 0.256 0.633 1.0 [/CIF]

CoCu2Sn3S8

R-3m

trigonal

CoCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Co(1) is bonded to six equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Sn(1)S6 octahedra. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra and corners with nine equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Cu(1), and two equivalent Sn(1) atoms.

CoCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Co(1) is bonded to six equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Sn(1)S6 octahedra. All Co(1)-S(2) bond lengths are 2.39 Å. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra and corners with nine equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. The Cu(1)-S(1) bond length is 2.31 Å. All Cu(1)-S(2) bond lengths are 2.35 Å. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Both Sn(1)-S(1) bond lengths are 2.60 Å. All Sn(1)-S(2) bond lengths are 2.59 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Cu(1), and two equivalent Sn(1) atoms.

[CIF] data_CoCu2Sn3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.314 _cell_length_b 7.314 _cell_length_c 7.314 _cell_angle_alpha 60.158 _cell_angle_beta 60.158 _cell_angle_gamma 60.158 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoCu2Sn3S8 _chemical_formula_sum 'Co1 Cu2 Sn3 S8' _cell_volume 277.678 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.380 0.380 0.380 1.0 Cu Cu2 1 0.620 0.620 0.620 1.0 Sn Sn3 1 0.500 0.000 0.000 1.0 Sn Sn4 1 0.000 0.000 0.500 1.0 Sn Sn5 1 0.000 0.500 0.000 1.0 S S6 1 0.251 0.251 0.251 1.0 S S7 1 0.771 0.231 0.231 1.0 S S8 1 0.231 0.231 0.771 1.0 S S9 1 0.231 0.771 0.231 1.0 S S10 1 0.749 0.749 0.749 1.0 S S11 1 0.229 0.769 0.769 1.0 S S12 1 0.769 0.769 0.229 1.0 S S13 1 0.769 0.229 0.769 1.0 [/CIF]

CsSb2F7

C2/c

monoclinic

CsSb2F7 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(3) atoms. Sb(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1) and one Sb(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Sb(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Sb(1) atoms.

CsSb2F7 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(3) atoms. Both Cs(1)-F(1) bond lengths are 3.06 Å. There are two shorter (3.05 Å) and two longer (3.26 Å) Cs(1)-F(3) bond lengths. Sb(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), and one F(4) atom. The Sb(1)-F(1) bond length is 1.97 Å. The Sb(1)-F(2) bond length is 1.96 Å. The Sb(1)-F(3) bond length is 1.99 Å. The Sb(1)-F(4) bond length is 2.22 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1) and one Sb(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Sb(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Sb(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Sb(1) atoms.

[CIF] data_CsSb2F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.506 _cell_length_b 10.506 _cell_length_c 5.889 _cell_angle_alpha 91.479 _cell_angle_beta 91.479 _cell_angle_gamma 35.608 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSb2F7 _chemical_formula_sum 'Cs2 Sb4 F14' _cell_volume 378.311 _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 0.732 0.268 0.250 1.0 Cs Cs1 1 0.268 0.732 0.750 1.0 Sb Sb2 1 0.921 0.411 0.738 1.0 Sb Sb3 1 0.411 0.921 0.238 1.0 Sb Sb4 1 0.079 0.589 0.262 1.0 Sb Sb5 1 0.589 0.079 0.762 1.0 F F6 1 0.777 0.966 0.028 1.0 F F7 1 0.332 0.364 0.907 1.0 F F8 1 0.223 0.034 0.972 1.0 F F9 1 0.205 0.657 0.206 1.0 F F10 1 0.795 0.343 0.794 1.0 F F11 1 0.636 0.668 0.593 1.0 F F12 1 0.034 0.223 0.472 1.0 F F13 1 0.343 0.795 0.294 1.0 F F14 1 0.364 0.332 0.407 1.0 F F15 1 0.000 0.500 0.500 1.0 F F16 1 0.657 0.205 0.706 1.0 F F17 1 0.966 0.777 0.528 1.0 F F18 1 0.500 0.000 0.000 1.0 F F19 1 0.668 0.636 0.093 1.0 [/CIF]

LiMn3F10

P-1

triclinic

LiMn3F10 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one F(2), one F(6), and one F(7) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(2), one F(3), one F(4), one F(7), and two equivalent F(9) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the second Mn site, Mn(2) is bonded to one F(1), one F(10), one F(11), one F(4), one F(6), and one F(8) atom to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. In the third Mn site, Mn(3) is bonded to one F(1), one F(8), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom. In the fifth F site, F(5) is bonded in a water-like geometry to two equivalent Mn(3) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the ninth F site, F(9) is bonded in a water-like geometry to two equivalent Mn(1) atoms. In the tenth F site, F(10) is bonded in a linear geometry to two equivalent Mn(2) atoms. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent Mn(2) atoms.

LiMn3F10 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one F(2), one F(6), and one F(7) atom. The Li(1)-F(2) bond length is 1.88 Å. The Li(1)-F(6) bond length is 1.84 Å. The Li(1)-F(7) bond length is 1.88 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(2), one F(3), one F(4), one F(7), and two equivalent F(9) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. The Mn(1)-F(2) bond length is 1.84 Å. The Mn(1)-F(3) bond length is 2.30 Å. The Mn(1)-F(4) bond length is 2.07 Å. The Mn(1)-F(7) bond length is 1.85 Å. Both Mn(1)-F(9) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to one F(1), one F(10), one F(11), one F(4), one F(6), and one F(8) atom to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. The Mn(2)-F(1) bond length is 2.08 Å. The Mn(2)-F(10) bond length is 1.97 Å. The Mn(2)-F(11) bond length is 1.97 Å. The Mn(2)-F(4) bond length is 1.86 Å. The Mn(2)-F(6) bond length is 1.83 Å. The Mn(2)-F(8) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded to one F(1), one F(8), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. The Mn(3)-F(1) bond length is 1.87 Å. The Mn(3)-F(8) bond length is 1.87 Å. There is one shorter (1.95 Å) and one longer (2.22 Å) Mn(3)-F(3) bond length. There is one shorter (1.89 Å) and one longer (2.12 Å) Mn(3)-F(5) bond length. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom. In the fifth F site, F(5) is bonded in a water-like geometry to two equivalent Mn(3) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the ninth F site, F(9) is bonded in a water-like geometry to two equivalent Mn(1) atoms. In the tenth F site, F(10) is bonded in a linear geometry to two equivalent Mn(2) atoms. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent Mn(2) atoms.

[CIF] data_LiMn3F10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.167 _cell_length_b 8.076 _cell_length_c 9.624 _cell_angle_alpha 110.200 _cell_angle_beta 108.622 _cell_angle_gamma 91.609 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn3F10 _chemical_formula_sum 'Li2 Mn6 F20' _cell_volume 421.102 _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 0.691 0.521 0.382 1.0 Li Li1 1 0.309 0.479 0.618 1.0 Mn Mn2 1 0.919 0.511 0.836 1.0 Mn Mn3 1 0.814 0.987 0.630 1.0 Mn Mn4 1 0.253 0.998 0.999 1.0 Mn Mn5 1 0.186 0.013 0.370 1.0 Mn Mn6 1 0.081 0.489 0.164 1.0 Mn Mn7 1 0.747 0.002 0.001 1.0 F F8 1 0.344 0.025 0.213 1.0 F F9 1 0.366 0.473 0.295 1.0 F F10 1 0.997 0.817 0.953 1.0 F F11 1 0.867 0.235 0.730 1.0 F F12 1 0.502 0.174 0.045 1.0 F F13 1 0.767 0.742 0.541 1.0 F F14 1 0.927 0.472 0.296 1.0 F F15 1 0.131 0.979 0.789 1.0 F F16 1 0.199 0.501 0.001 1.0 F F17 1 0.000 0.000 0.500 1.0 F F18 1 0.869 0.021 0.211 1.0 F F19 1 0.073 0.528 0.704 1.0 F F20 1 0.233 0.258 0.459 1.0 F F21 1 0.498 0.826 0.955 1.0 F F22 1 0.133 0.765 0.270 1.0 F F23 1 0.003 0.183 0.047 1.0 F F24 1 0.634 0.527 0.705 1.0 F F25 1 0.500 0.000 0.500 1.0 F F26 1 0.801 0.499 0.999 1.0 F F27 1 0.656 0.975 0.787 1.0 [/CIF]

PrYCo4

F-43m

cubic

PrYCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Y(1) and twelve equivalent Co(1) atoms. Y(1) is bonded in a 16-coordinate geometry to four equivalent Pr(1) and twelve equivalent Co(1) atoms. Co(1) is bonded to three equivalent Pr(1), three equivalent Y(1), and six equivalent Co(1) atoms to form a mixture of face, corner, and edge-sharing CoPr3Y3Co6 cuboctahedra.

PrYCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. Pr(1) is bonded in a 16-coordinate geometry to four equivalent Y(1) and twelve equivalent Co(1) atoms. All Pr(1)-Y(1) bond lengths are 3.15 Å. All Pr(1)-Co(1) bond lengths are 3.02 Å. Y(1) is bonded in a 16-coordinate geometry to four equivalent Pr(1) and twelve equivalent Co(1) atoms. All Y(1)-Co(1) bond lengths are 3.01 Å. Co(1) is bonded to three equivalent Pr(1), three equivalent Y(1), and six equivalent Co(1) atoms to form a mixture of face, corner, and edge-sharing CoPr3Y3Co6 cuboctahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Co(1)-Co(1) bond lengths.

[CIF] data_PrYCo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.141 _cell_length_b 5.141 _cell_length_c 5.141 _cell_angle_alpha 90.000 _cell_angle_beta 60.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrYCo4 _chemical_formula_sum 'Pr1 Y1 Co4' _cell_volume 96.097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.500 0.750 0.750 1.0 Y Y1 1 0.000 0.000 0.000 1.0 Co Co2 1 0.749 0.374 0.877 1.0 Co Co3 1 0.251 0.374 0.374 1.0 Co Co4 1 0.251 0.877 0.374 1.0 Co Co5 1 0.749 0.374 0.374 1.0 [/CIF]

LaZr9O20

P-1

triclinic

LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(7), one O(9), two equivalent O(2), and two equivalent O(8) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to one O(10), one O(3), one O(4), one O(8), two equivalent O(6), and two equivalent O(9) atoms. In the fourth Zr site, Zr(4) is bonded in a body-centered cubic geometry to one O(1), one O(10), one O(2), one O(3), one O(6), one O(9), and two equivalent O(5) atoms. In the fifth Zr site, Zr(5) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(10), two equivalent O(4), and two equivalent O(7) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Zr(4), one Zr(5), and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, and an edgeedge with one O(6)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(6)Zr4 tetrahedra, corners with three equivalent O(7)LaZr3 tetrahedra, corners with three equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(8)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the third O site, O(3) is bonded to one La(1), one Zr(1), one Zr(3), and one Zr(4) atom to form OLaZr3 tetrahedra that share a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(9)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, and an edgeedge with one O(8)Zr4 tetrahedra. In the fourth O site, O(4) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Zr(5) atom to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(3)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(8)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the fifth O site, O(5) is bonded to one La(1), one Zr(2), and two equivalent Zr(4) atoms to form OLaZr3 tetrahedra that share a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(3)LaZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with two equivalent O(9)Zr4 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, and an edgeedge with one O(2)Zr4 tetrahedra. In the sixth O site, O(6) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent O(10)LaZr3 tetrahedra, corners with three equivalent O(5)LaZr3 tetrahedra, corners with three equivalent O(9)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the seventh O site, O(7) is bonded to one La(1), one Zr(1), one Zr(2), and one Zr(5) atom to form OLaZr3 tetrahedra that share a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, and an edgeedge with one O(8)Zr4 tetrahedra. In the eighth O site, O(8) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with two equivalent O(9)Zr4 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(4)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the ninth O site, O(9) is bonded to one Zr(1), one Zr(4), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, corners with four equivalent O(3)LaZr3 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the tenth O site, O(10) is bonded to one La(1), one Zr(3), one Zr(4), and one Zr(5) atom to form OLaZr3 tetrahedra that share a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(3)LaZr3 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra.

LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. Both La(1)-O(10) bond lengths are 2.43 Å. Both La(1)-O(3) bond lengths are 2.42 Å. Both La(1)-O(5) bond lengths are 2.41 Å. Both La(1)-O(7) bond lengths are 2.41 Å. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(7), one O(9), two equivalent O(2), and two equivalent O(8) atoms. The Zr(1)-O(3) bond length is 2.24 Å. The Zr(1)-O(4) bond length is 2.29 Å. The Zr(1)-O(7) bond length is 2.22 Å. The Zr(1)-O(9) bond length is 2.21 Å. There is one shorter (2.19 Å) and one longer (2.29 Å) Zr(1)-O(2) bond length. There is one shorter (2.23 Å) and one longer (2.24 Å) Zr(1)-O(8) bond length. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(2), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. The Zr(2)-O(2) bond length is 2.25 Å. The Zr(2)-O(4) bond length is 2.18 Å. The Zr(2)-O(5) bond length is 2.20 Å. The Zr(2)-O(6) bond length is 2.23 Å. The Zr(2)-O(7) bond length is 2.25 Å. The Zr(2)-O(8) bond length is 2.30 Å. Both Zr(2)-O(1) bond lengths are 2.23 Å. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to one O(10), one O(3), one O(4), one O(8), two equivalent O(6), and two equivalent O(9) atoms. The Zr(3)-O(10) bond length is 2.21 Å. The Zr(3)-O(3) bond length is 2.23 Å. The Zr(3)-O(4) bond length is 2.27 Å. The Zr(3)-O(8) bond length is 2.25 Å. There is one shorter (2.20 Å) and one longer (2.29 Å) Zr(3)-O(6) bond length. There is one shorter (2.22 Å) and one longer (2.27 Å) Zr(3)-O(9) bond length. In the fourth Zr site, Zr(4) is bonded in a body-centered cubic geometry to one O(1), one O(10), one O(2), one O(3), one O(6), one O(9), and two equivalent O(5) atoms. The Zr(4)-O(1) bond length is 2.27 Å. The Zr(4)-O(10) bond length is 2.21 Å. The Zr(4)-O(2) bond length is 2.29 Å. The Zr(4)-O(3) bond length is 2.19 Å. The Zr(4)-O(6) bond length is 2.26 Å. The Zr(4)-O(9) bond length is 2.29 Å. There is one shorter (2.22 Å) and one longer (2.24 Å) Zr(4)-O(5) bond length. In the fifth Zr site, Zr(5) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(10), two equivalent O(4), and two equivalent O(7) atoms. Both Zr(5)-O(1) bond lengths are 2.28 Å. Both Zr(5)-O(10) bond lengths are 2.22 Å. Both Zr(5)-O(4) bond lengths are 2.30 Å. Both Zr(5)-O(7) bond lengths are 2.19 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Zr(4), one Zr(5), and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, and an edgeedge with one O(6)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(6)Zr4 tetrahedra, corners with three equivalent O(7)LaZr3 tetrahedra, corners with three equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(8)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the third O site, O(3) is bonded to one La(1), one Zr(1), one Zr(3), and one Zr(4) atom to form OLaZr3 tetrahedra that share a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with four equivalent O(9)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, and an edgeedge with one O(8)Zr4 tetrahedra. In the fourth O site, O(4) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Zr(5) atom to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(3)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(8)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the fifth O site, O(5) is bonded to one La(1), one Zr(2), and two equivalent Zr(4) atoms to form OLaZr3 tetrahedra that share a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(3)LaZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with two equivalent O(9)Zr4 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, and an edgeedge with one O(2)Zr4 tetrahedra. In the sixth O site, O(6) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent O(10)LaZr3 tetrahedra, corners with three equivalent O(5)LaZr3 tetrahedra, corners with three equivalent O(9)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the seventh O site, O(7) is bonded to one La(1), one Zr(1), one Zr(2), and one Zr(5) atom to form OLaZr3 tetrahedra that share a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with two equivalent O(4)Zr4 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, and an edgeedge with one O(8)Zr4 tetrahedra. In the eighth O site, O(8) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(3)LaZr3 tetrahedra, a cornercorner with one O(5)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(6)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with two equivalent O(9)Zr4 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(4)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the ninth O site, O(9) is bonded to one Zr(1), one Zr(4), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share a cornercorner with one O(10)LaZr3 tetrahedra, a cornercorner with one O(7)LaZr3 tetrahedra, a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(8)Zr4 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, corners with four equivalent O(3)LaZr3 tetrahedra, an edgeedge with one O(10)LaZr3 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, an edgeedge with one O(6)Zr4 tetrahedra, an edgeedge with one O(8)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra. In the tenth O site, O(10) is bonded to one La(1), one Zr(3), one Zr(4), and one Zr(5) atom to form OLaZr3 tetrahedra that share a cornercorner with one O(1)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 tetrahedra, a cornercorner with one O(4)Zr4 tetrahedra, a cornercorner with one O(8)Zr4 tetrahedra, a cornercorner with one O(9)Zr4 tetrahedra, corners with two equivalent O(10)LaZr3 tetrahedra, corners with two equivalent O(3)LaZr3 tetrahedra, corners with two equivalent O(5)LaZr3 tetrahedra, corners with two equivalent O(7)LaZr3 tetrahedra, corners with three equivalent O(6)Zr4 tetrahedra, an edgeedge with one O(3)LaZr3 tetrahedra, an edgeedge with one O(5)LaZr3 tetrahedra, an edgeedge with one O(7)LaZr3 tetrahedra, an edgeedge with one O(1)Zr4 tetrahedra, an edgeedge with one O(4)Zr4 tetrahedra, and an edgeedge with one O(9)Zr4 tetrahedra.

[CIF] data_LaZr9O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.381 _cell_length_b 7.372 _cell_length_c 8.243 _cell_angle_alpha 102.987 _cell_angle_beta 97.439 _cell_angle_gamma 106.689 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZr9O20 _chemical_formula_sum 'La1 Zr9 O20' _cell_volume 354.039 _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 0.500 0.000 1.0 Zr Zr1 1 0.798 0.600 0.597 1.0 Zr Zr2 1 0.599 0.198 0.201 1.0 Zr Zr3 1 0.401 0.802 0.799 1.0 Zr Zr4 1 0.798 0.098 0.597 1.0 Zr Zr5 1 0.202 0.400 0.403 1.0 Zr Zr6 1 0.600 0.701 0.200 1.0 Zr Zr7 1 0.000 0.000 0.000 1.0 Zr Zr8 1 0.400 0.299 0.800 1.0 Zr Zr9 1 0.202 0.902 0.403 1.0 O O10 1 0.645 0.926 0.048 1.0 O O11 1 0.443 0.525 0.646 1.0 O O12 1 0.729 0.364 0.733 1.0 O O13 1 0.263 0.126 0.251 1.0 O O14 1 0.628 0.419 0.056 1.0 O O15 1 0.557 0.980 0.352 1.0 O O16 1 0.443 0.020 0.648 1.0 O O17 1 0.048 0.740 0.840 1.0 O O18 1 0.737 0.874 0.749 1.0 O O19 1 0.372 0.581 0.944 1.0 O O20 1 0.856 0.328 0.454 1.0 O O21 1 0.271 0.636 0.267 1.0 O O22 1 0.557 0.475 0.354 1.0 O O23 1 0.150 0.174 0.544 1.0 O O24 1 0.053 0.204 0.837 1.0 O O25 1 0.355 0.074 0.952 1.0 O O26 1 0.850 0.826 0.456 1.0 O O27 1 0.947 0.796 0.163 1.0 O O28 1 0.144 0.672 0.546 1.0 O O29 1 0.952 0.260 0.160 1.0 [/CIF]

YbEuGa2

Fm-3m

cubic

YbEuGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. Ga(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Eu(1) atoms.

YbEuGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. All Yb(1)-Ga(1) bond lengths are 3.16 Å. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. All Eu(1)-Ga(1) bond lengths are 3.16 Å. Ga(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Eu(1) atoms.

[CIF] data_YbEuGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.159 _cell_length_b 5.159 _cell_length_c 5.159 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbEuGa2 _chemical_formula_sum 'Yb1 Eu1 Ga2' _cell_volume 97.109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Eu Eu1 1 0.500 0.500 0.500 1.0 Ga Ga2 1 0.750 0.750 0.750 1.0 Ga Ga3 1 0.250 0.250 0.250 1.0 [/CIF]

Li2MnOF3

C2

monoclinic

Li2MnOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one Mn(2) atom.

Li2MnOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-F(2) bond length is 1.93 Å. The Li(1)-F(3) bond length is 2.52 Å. There is one shorter (1.94 Å) and one longer (2.26 Å) Li(1)-F(1) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Li(2)-F(1) bond length is 1.97 Å. There is one shorter (1.93 Å) and one longer (2.09 Å) Li(2)-F(2) bond length. There is one shorter (1.94 Å) and one longer (2.25 Å) Li(2)-F(3) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. Both Mn(1)-O(1) bond lengths are 1.90 Å. Both Mn(1)-F(1) bond lengths are 2.00 Å. Both Mn(1)-F(3) bond lengths are 2.22 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. Both Mn(2)-O(1) bond lengths are 1.90 Å. Both Mn(2)-F(2) bond lengths are 2.04 Å. Both Mn(2)-F(3) bond lengths are 2.13 Å. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one Mn(2) atom.

[CIF] data_Li2MnOF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.275 _cell_length_b 5.721 _cell_length_c 5.721 _cell_angle_alpha 61.223 _cell_angle_beta 89.351 _cell_angle_gamma 89.351 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnOF3 _chemical_formula_sum 'Li4 Mn2 O2 F6' _cell_volume 151.288 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy F F0 1 0.125 0.279 0.983 1.0 F F1 1 0.375 0.017 0.721 1.0 F F2 1 0.613 0.000 0.280 1.0 F F3 1 0.887 0.720 1.000 1.0 F F4 1 0.583 0.524 0.746 1.0 F F5 1 0.917 0.254 0.476 1.0 Li Li6 1 0.244 0.666 0.966 1.0 Li Li7 1 0.256 0.034 0.334 1.0 Li Li8 1 0.723 0.928 0.659 1.0 Li Li9 1 0.777 0.341 0.072 1.0 Mn Mn10 1 0.250 0.386 0.614 1.0 Mn Mn11 1 0.750 0.633 0.367 1.0 O O12 1 0.057 0.706 0.488 1.0 O O13 1 0.443 0.512 0.294 1.0 [/CIF]

EuTi2CdO6F

Imma

orthorhombic

EuTi2CdO6F crystallizes in the orthorhombic Imma space group. Eu(1) is bonded to two equivalent O(1), four equivalent O(2), and two equivalent F(1) atoms to form distorted EuO6F2 hexagonal bipyramids that share edges with two equivalent Eu(1)O6F2 hexagonal bipyramids, edges with four equivalent Cd(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Cd(1)O6F2 hexagonal bipyramids, and edges with four equivalent Eu(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-49°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Eu(1)O6F2 hexagonal bipyramids, and edges with four equivalent Cd(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-47°. Cd(1) is bonded to two equivalent O(3), four equivalent O(2), and two equivalent F(1) atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent Cd(1)O6F2 hexagonal bipyramids, edges with four equivalent Eu(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Eu(1) and two equivalent Ti(1) atoms to form distorted OEu2Ti2 tetrahedra that share corners with two equivalent F(1)Eu2Cd2 tetrahedra, corners with four equivalent O(1)Eu2Ti2 tetrahedra, and an edgeedge with one F(1)Eu2Cd2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Eu(1), one Ti(1), one Ti(2), and one Cd(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Cd(1) atoms. F(1) is bonded to two equivalent Eu(1) and two equivalent Cd(1) atoms to form FEu2Cd2 tetrahedra that share corners with two equivalent O(1)Eu2Ti2 tetrahedra, corners with four equivalent F(1)Eu2Cd2 tetrahedra, and an edgeedge with one O(1)Eu2Ti2 tetrahedra.

EuTi2CdO6F crystallizes in the orthorhombic Imma space group. Eu(1) is bonded to two equivalent O(1), four equivalent O(2), and two equivalent F(1) atoms to form distorted EuO6F2 hexagonal bipyramids that share edges with two equivalent Eu(1)O6F2 hexagonal bipyramids, edges with four equivalent Cd(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Both Eu(1)-O(1) bond lengths are 2.55 Å. All Eu(1)-O(2) bond lengths are 2.51 Å. Both Eu(1)-F(1) bond lengths are 2.28 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Cd(1)O6F2 hexagonal bipyramids, and edges with four equivalent Eu(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-49°. Both Ti(1)-O(1) bond lengths are 1.97 Å. All Ti(1)-O(2) bond lengths are 1.98 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Eu(1)O6F2 hexagonal bipyramids, and edges with four equivalent Cd(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-47°. Both Ti(2)-O(3) bond lengths are 2.00 Å. All Ti(2)-O(2) bond lengths are 1.98 Å. Cd(1) is bonded to two equivalent O(3), four equivalent O(2), and two equivalent F(1) atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent Cd(1)O6F2 hexagonal bipyramids, edges with four equivalent Eu(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. Both Cd(1)-O(3) bond lengths are 2.54 Å. All Cd(1)-O(2) bond lengths are 2.59 Å. Both Cd(1)-F(1) bond lengths are 2.18 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Eu(1) and two equivalent Ti(1) atoms to form distorted OEu2Ti2 tetrahedra that share corners with two equivalent F(1)Eu2Cd2 tetrahedra, corners with four equivalent O(1)Eu2Ti2 tetrahedra, and an edgeedge with one F(1)Eu2Cd2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Eu(1), one Ti(1), one Ti(2), and one Cd(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Cd(1) atoms. F(1) is bonded to two equivalent Eu(1) and two equivalent Cd(1) atoms to form FEu2Cd2 tetrahedra that share corners with two equivalent O(1)Eu2Ti2 tetrahedra, corners with four equivalent F(1)Eu2Cd2 tetrahedra, and an edgeedge with one O(1)Eu2Ti2 tetrahedra.

[CIF] data_EuTi2CdO6F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.274 _cell_length_b 7.274 _cell_length_c 7.274 _cell_angle_alpha 120.705 _cell_angle_beta 118.906 _cell_angle_gamma 90.345 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuTi2CdO6F _chemical_formula_sum 'Eu2 Ti4 Cd2 O12 F2' _cell_volume 272.913 _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 Eu Eu0 1 0.000 0.000 0.000 1.0 Eu Eu1 1 0.500 0.000 0.500 1.0 Ti Ti2 1 0.500 0.500 0.500 1.0 Ti Ti3 1 0.000 0.500 0.500 1.0 Ti Ti4 1 0.500 0.500 0.000 1.0 Ti Ti5 1 0.500 0.000 0.000 1.0 Cd Cd6 1 0.000 0.500 0.000 1.0 Cd Cd7 1 0.000 0.000 0.500 1.0 O O8 1 0.579 0.829 0.750 1.0 O O9 1 0.175 0.420 0.347 1.0 O O10 1 0.573 0.420 0.745 1.0 O O11 1 0.175 0.828 0.755 1.0 O O12 1 0.175 0.425 0.750 1.0 O O13 1 0.573 0.828 0.153 1.0 O O14 1 0.825 0.575 0.250 1.0 O O15 1 0.427 0.172 0.847 1.0 O O16 1 0.427 0.580 0.255 1.0 O O17 1 0.825 0.172 0.245 1.0 O O18 1 0.825 0.580 0.653 1.0 O O19 1 0.421 0.171 0.250 1.0 F F20 1 0.120 0.870 0.250 1.0 F F21 1 0.880 0.130 0.750 1.0 [/CIF]

Rb2LiPdF6

Fm-3m

cubic

Rb2LiPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Pd(1) is bonded to six equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Li(1), and one Pd(1) atom.

Rb2LiPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Pd(1)F6 octahedra. All Rb(1)-F(1) bond lengths are 2.99 Å. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Pd(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-F(1) bond lengths are 2.15 Å. Pd(1) is bonded to six equivalent F(1) atoms to form PdF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pd(1)-F(1) bond lengths are 2.08 Å. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Li(1), and one Pd(1) atom.

[CIF] data_Rb2LiPdF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.975 _cell_length_b 5.975 _cell_length_c 5.975 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiPdF6 _chemical_formula_sum 'Rb2 Li1 Pd1 F6' _cell_volume 150.818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.250 0.250 0.250 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Pd Pd3 1 0.000 0.000 0.000 1.0 F F4 1 0.246 0.754 0.246 1.0 F F5 1 0.754 0.754 0.246 1.0 F F6 1 0.754 0.246 0.754 1.0 F F7 1 0.754 0.246 0.246 1.0 F F8 1 0.246 0.754 0.754 1.0 F F9 1 0.246 0.246 0.754 1.0 [/CIF]

Bi(PO3)4

C2/c

monoclinic

Bi(PO3)4 crystallizes in the monoclinic C2/c space group. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom.

Bi(PO3)4 crystallizes in the monoclinic C2/c space group. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Bi(1)-O(3) bond lengths are 2.37 Å. Both Bi(1)-O(4) bond lengths are 2.36 Å. Both Bi(1)-O(5) bond lengths are 2.42 Å. Both Bi(1)-O(6) bond lengths are 2.48 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.62 Å. The P(1)-O(2) bond length is 1.60 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(1) bond length is 1.61 Å. The P(2)-O(2) bond length is 1.62 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.50 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom.

[CIF] data_Bi(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.964 _cell_length_b 8.964 _cell_length_c 9.600 _cell_angle_alpha 57.935 _cell_angle_beta 57.935 _cell_angle_gamma 47.257 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi(PO3)4 _chemical_formula_sum 'Bi2 P8 O24' _cell_volume 461.761 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.793 0.207 0.750 1.0 Bi Bi1 1 0.207 0.793 0.250 1.0 P P2 1 0.009 0.284 0.306 1.0 P P3 1 0.606 0.672 0.381 1.0 P P4 1 0.716 0.991 0.194 1.0 P P5 1 0.672 0.606 0.881 1.0 P P6 1 0.328 0.394 0.119 1.0 P P7 1 0.284 0.009 0.806 1.0 P P8 1 0.394 0.328 0.619 1.0 P P9 1 0.991 0.716 0.694 1.0 O O10 1 0.801 0.515 0.261 1.0 O O11 1 0.684 0.808 0.348 1.0 O O12 1 0.866 0.997 0.216 1.0 O O13 1 0.003 0.134 0.284 1.0 O O14 1 0.758 0.976 0.026 1.0 O O15 1 0.419 0.819 0.309 1.0 O O16 1 0.819 0.419 0.809 1.0 O O17 1 0.485 0.199 0.239 1.0 O O18 1 0.976 0.758 0.526 1.0 O O19 1 0.808 0.684 0.848 1.0 O O20 1 0.422 0.446 0.433 1.0 O O21 1 0.554 0.578 0.067 1.0 O O22 1 0.446 0.422 0.933 1.0 O O23 1 0.578 0.554 0.567 1.0 O O24 1 0.192 0.316 0.152 1.0 O O25 1 0.024 0.242 0.474 1.0 O O26 1 0.515 0.801 0.761 1.0 O O27 1 0.181 0.581 0.191 1.0 O O28 1 0.581 0.181 0.691 1.0 O O29 1 0.242 0.024 0.974 1.0 O O30 1 0.997 0.866 0.716 1.0 O O31 1 0.134 0.003 0.784 1.0 O O32 1 0.316 0.192 0.652 1.0 O O33 1 0.199 0.485 0.739 1.0 [/CIF]

DyScSb

P4/nmm

tetragonal

DyScSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Dy(1) is bonded in a 5-coordinate geometry to five equivalent Sb(1) atoms. Sc(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to five equivalent Dy(1) and four equivalent Sc(1) atoms.

DyScSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Dy(1) is bonded in a 5-coordinate geometry to five equivalent Sb(1) atoms. There are four shorter (3.14 Å) and one longer (3.15 Å) Dy(1)-Sb(1) bond length. Sc(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. All Sc(1)-Sb(1) bond lengths are 3.07 Å. Sb(1) is bonded in a 9-coordinate geometry to five equivalent Dy(1) and four equivalent Sc(1) atoms.

[CIF] data_DyScSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.334 _cell_length_b 4.334 _cell_length_c 8.186 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyScSb _chemical_formula_sum 'Dy2 Sc2 Sb2' _cell_volume 153.738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.750 0.750 0.651 1.0 Dy Dy1 1 0.250 0.250 0.349 1.0 Sc Sc2 1 0.750 0.250 0.000 1.0 Sc Sc3 1 0.250 0.750 0.000 1.0 Sb Sb4 1 0.750 0.750 0.266 1.0 Sb Sb5 1 0.250 0.250 0.734 1.0 [/CIF]

Al3Ge

I4/mmm

tetragonal

Al3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Ge(1) atoms to form distorted AlAl8Ge4 cuboctahedra that share corners with twelve equivalent Al(1)Al8Ge4 cuboctahedra, edges with eight equivalent Al(1)Al8Ge4 cuboctahedra, edges with eight equivalent Al(2)Al8Ge4 cuboctahedra, edges with eight equivalent Ge(1)Al12 cuboctahedra, faces with four equivalent Al(2)Al8Ge4 cuboctahedra, faces with four equivalent Ge(1)Al12 cuboctahedra, and faces with ten equivalent Al(1)Al8Ge4 cuboctahedra. In the second Al site, Al(2) is bonded to eight equivalent Al(1) and four equivalent Ge(1) atoms to form AlAl8Ge4 cuboctahedra that share corners with four equivalent Al(2)Al8Ge4 cuboctahedra, corners with eight equivalent Ge(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Al8Ge4 cuboctahedra, edges with sixteen equivalent Al(1)Al8Ge4 cuboctahedra, faces with four equivalent Al(2)Al8Ge4 cuboctahedra, faces with six equivalent Ge(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Al8Ge4 cuboctahedra. Ge(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form GeAl12 cuboctahedra that share corners with four equivalent Ge(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Al8Ge4 cuboctahedra, edges with eight equivalent Ge(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Al8Ge4 cuboctahedra, faces with four equivalent Ge(1)Al12 cuboctahedra, faces with six equivalent Al(2)Al8Ge4 cuboctahedra, and faces with eight equivalent Al(1)Al8Ge4 cuboctahedra.

Al3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Ge(1) atoms to form distorted AlAl8Ge4 cuboctahedra that share corners with twelve equivalent Al(1)Al8Ge4 cuboctahedra, edges with eight equivalent Al(1)Al8Ge4 cuboctahedra, edges with eight equivalent Al(2)Al8Ge4 cuboctahedra, edges with eight equivalent Ge(1)Al12 cuboctahedra, faces with four equivalent Al(2)Al8Ge4 cuboctahedra, faces with four equivalent Ge(1)Al12 cuboctahedra, and faces with ten equivalent Al(1)Al8Ge4 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.90 Å. All Al(1)-Al(2) bond lengths are 2.89 Å. All Al(1)-Ge(1) bond lengths are 2.89 Å. In the second Al site, Al(2) is bonded to eight equivalent Al(1) and four equivalent Ge(1) atoms to form AlAl8Ge4 cuboctahedra that share corners with four equivalent Al(2)Al8Ge4 cuboctahedra, corners with eight equivalent Ge(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Al8Ge4 cuboctahedra, edges with sixteen equivalent Al(1)Al8Ge4 cuboctahedra, faces with four equivalent Al(2)Al8Ge4 cuboctahedra, faces with six equivalent Ge(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Al8Ge4 cuboctahedra. All Al(2)-Ge(1) bond lengths are 2.90 Å. Ge(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form GeAl12 cuboctahedra that share corners with four equivalent Ge(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Al8Ge4 cuboctahedra, edges with eight equivalent Ge(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Al8Ge4 cuboctahedra, faces with four equivalent Ge(1)Al12 cuboctahedra, faces with six equivalent Al(2)Al8Ge4 cuboctahedra, and faces with eight equivalent Al(1)Al8Ge4 cuboctahedra.

[CIF] data_Al3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.012 _cell_length_b 5.012 _cell_length_c 5.012 _cell_angle_alpha 131.757 _cell_angle_beta 131.757 _cell_angle_gamma 70.613 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Ge _chemical_formula_sum 'Al3 Ge1' _cell_volume 68.638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.750 0.250 0.500 1.0 Al Al1 1 0.250 0.750 0.500 1.0 Al Al2 1 0.500 0.500 0.000 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 [/CIF]

HBr

P2_12_12_1

orthorhombic

HBr is alpha carbon monoxide structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen bromide molecules. H(1) is bonded in a single-bond geometry to one Br(1) atom. Br(1) is bonded in a single-bond geometry to one H(1) atom.

HBr is alpha carbon monoxide structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen bromide molecules. H(1) is bonded in a single-bond geometry to one Br(1) atom. The H(1)-Br(1) bond length is 1.44 Å. Br(1) is bonded in a single-bond geometry to one H(1) atom.

[CIF] data_HBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.848 _cell_length_b 6.033 _cell_length_c 6.254 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HBr _chemical_formula_sum 'H4 Br4' _cell_volume 220.626 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.446 0.373 0.672 1.0 H H1 1 0.946 0.127 0.328 1.0 H H2 1 0.054 0.627 0.172 1.0 H H3 1 0.554 0.873 0.828 1.0 Br Br4 1 0.744 0.745 0.748 1.0 Br Br5 1 0.256 0.245 0.752 1.0 Br Br6 1 0.244 0.755 0.252 1.0 Br Br7 1 0.756 0.255 0.248 1.0 [/CIF]

Na6W10O33

P-1

triclinic

Na6W10O33 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(16), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(15), one O(16), one O(17), and one O(8) atom. There are five inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the second W site, W(2) is bonded to one O(10), one O(14), one O(15), one O(2), one O(4), and one O(9) atom to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra are not tilted. In the third W site, W(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(5), one O(7), and two equivalent O(3) atoms. In the fourth W site, W(4) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(6), and two equivalent O(14) atoms. In the fifth W site, W(5) is bonded in a 6-coordinate geometry to one O(13), one O(17), one O(5), one O(7), and two equivalent O(1) atoms. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one W(1), and two equivalent W(5) atoms to form a mixture of distorted edge and corner-sharing ONaW3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one W(2), and one W(4) atom. In the third O site, O(3) is bonded to one Na(1), one W(1), and two equivalent W(3) atoms to form a mixture of edge and corner-sharing ONaW3 tetrahedra. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one W(1) and one W(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one W(1), one W(3), and one W(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one W(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one W(1), one W(3), and one W(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(3) and one W(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Na(2) and one W(2) atom. In the tenth O site, O(10) is bonded in a linear geometry to two equivalent W(2) atoms. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Na(2) and one W(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Na(3) and one W(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Na(2) and one W(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one W(2), and two equivalent W(4) atoms. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Na(2), one Na(3), and one W(2) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Na(2), one Na(3), and one W(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one W(5) atom.

Na6W10O33 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Na(1)-O(1) bond length is 2.63 Å. The Na(1)-O(2) bond length is 2.46 Å. The Na(1)-O(3) bond length is 2.70 Å. The Na(1)-O(6) bond length is 2.58 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(16), one O(6), and one O(9) atom. The Na(2)-O(11) bond length is 2.30 Å. The Na(2)-O(13) bond length is 2.39 Å. The Na(2)-O(15) bond length is 2.44 Å. The Na(2)-O(16) bond length is 2.39 Å. The Na(2)-O(6) bond length is 2.76 Å. The Na(2)-O(9) bond length is 2.35 Å. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(15), one O(16), one O(17), and one O(8) atom. The Na(3)-O(12) bond length is 2.29 Å. The Na(3)-O(14) bond length is 2.93 Å. The Na(3)-O(15) bond length is 2.64 Å. The Na(3)-O(16) bond length is 2.47 Å. The Na(3)-O(17) bond length is 2.46 Å. The Na(3)-O(8) bond length is 2.57 Å. There are five inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. The W(1)-O(1) bond length is 1.98 Å. The W(1)-O(3) bond length is 1.97 Å. The W(1)-O(4) bond length is 1.81 Å. The W(1)-O(5) bond length is 2.25 Å. The W(1)-O(7) bond length is 2.24 Å. The W(1)-O(8) bond length is 1.77 Å. In the second W site, W(2) is bonded to one O(10), one O(14), one O(15), one O(2), one O(4), and one O(9) atom to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra are not tilted. The W(2)-O(10) bond length is 1.93 Å. The W(2)-O(14) bond length is 2.25 Å. The W(2)-O(15) bond length is 1.78 Å. The W(2)-O(2) bond length is 2.01 Å. The W(2)-O(4) bond length is 2.31 Å. The W(2)-O(9) bond length is 1.76 Å. In the third W site, W(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(5), one O(7), and two equivalent O(3) atoms. The W(3)-O(11) bond length is 1.76 Å. The W(3)-O(12) bond length is 1.75 Å. The W(3)-O(5) bond length is 2.01 Å. The W(3)-O(7) bond length is 2.00 Å. There is one shorter (2.24 Å) and one longer (2.35 Å) W(3)-O(3) bond length. In the fourth W site, W(4) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(6), and two equivalent O(14) atoms. The W(4)-O(16) bond length is 1.77 Å. The W(4)-O(2) bond length is 1.96 Å. The W(4)-O(6) bond length is 1.77 Å. There is one shorter (1.97 Å) and one longer (2.16 Å) W(4)-O(14) bond length. In the fifth W site, W(5) is bonded in a 6-coordinate geometry to one O(13), one O(17), one O(5), one O(7), and two equivalent O(1) atoms. The W(5)-O(13) bond length is 1.76 Å. The W(5)-O(17) bond length is 1.76 Å. The W(5)-O(5) bond length is 2.00 Å. The W(5)-O(7) bond length is 2.01 Å. There is one shorter (2.23 Å) and one longer (2.34 Å) W(5)-O(1) bond length. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one W(1), and two equivalent W(5) atoms to form a mixture of distorted edge and corner-sharing ONaW3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one W(2), and one W(4) atom. In the third O site, O(3) is bonded to one Na(1), one W(1), and two equivalent W(3) atoms to form a mixture of edge and corner-sharing ONaW3 tetrahedra. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one W(1) and one W(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one W(1), one W(3), and one W(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one W(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one W(1), one W(3), and one W(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(3) and one W(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Na(2) and one W(2) atom. In the tenth O site, O(10) is bonded in a linear geometry to two equivalent W(2) atoms. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Na(2) and one W(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Na(3) and one W(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Na(2) and one W(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one W(2), and two equivalent W(4) atoms. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Na(2), one Na(3), and one W(2) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Na(2), one Na(3), and one W(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one W(5) atom.

[CIF] data_Na6W10O33 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.739 _cell_length_b 8.246 _cell_length_c 12.324 _cell_angle_alpha 71.122 _cell_angle_beta 72.802 _cell_angle_gamma 79.146 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6W10O33 _chemical_formula_sum 'Na6 W10 O33' _cell_volume 707.037 _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 0.144 0.844 0.772 1.0 Na Na1 1 0.896 0.657 0.215 1.0 Na Na2 1 0.633 0.387 0.760 1.0 Na Na3 1 0.367 0.613 0.240 1.0 Na Na4 1 0.104 0.343 0.785 1.0 Na Na5 1 0.856 0.156 0.228 1.0 W W6 1 0.677 0.932 0.681 1.0 W W7 1 0.711 0.610 0.980 1.0 W W8 1 0.554 0.773 0.500 1.0 W W9 1 0.281 0.983 0.028 1.0 W W10 1 0.051 0.770 0.507 1.0 W W11 1 0.949 0.230 0.493 1.0 W W12 1 0.719 0.017 0.972 1.0 W W13 1 0.446 0.227 0.500 1.0 W W14 1 0.289 0.390 0.020 1.0 W W15 1 0.323 0.068 0.319 1.0 O O16 1 0.939 0.966 0.620 1.0 O O17 1 0.854 0.815 0.925 1.0 O O18 1 0.465 0.941 0.622 1.0 O O19 1 0.672 0.725 0.791 1.0 O O20 1 0.782 0.813 0.530 1.0 O O21 1 0.779 0.992 0.105 1.0 O O22 1 0.301 0.837 0.478 1.0 O O23 1 0.388 0.925 0.229 1.0 O O24 1 0.888 0.471 0.921 1.0 O O25 1 0.500 0.500 0.000 1.0 O O26 1 0.667 0.713 0.371 1.0 O O27 1 0.513 0.579 0.613 1.0 O O28 1 0.063 0.615 0.643 1.0 O O29 1 0.519 0.844 0.007 1.0 O O30 1 0.291 0.457 0.867 1.0 O O31 1 0.151 0.821 0.137 1.0 O O32 1 0.102 0.656 0.402 1.0 O O33 1 0.898 0.344 0.598 1.0 O O34 1 0.849 0.179 0.863 1.0 O O35 1 0.709 0.543 0.133 1.0 O O36 1 0.481 0.156 0.993 1.0 O O37 1 0.937 0.385 0.357 1.0 O O38 1 0.487 0.421 0.387 1.0 O O39 1 0.333 0.287 0.629 1.0 O O40 1 0.112 0.529 0.079 1.0 O O41 1 0.612 0.075 0.771 1.0 O O42 1 0.699 0.163 0.522 1.0 O O43 1 0.221 0.008 0.895 1.0 O O44 1 0.218 0.187 0.470 1.0 O O45 1 0.328 0.275 0.209 1.0 O O46 1 0.535 0.059 0.378 1.0 O O47 1 0.146 0.185 0.075 1.0 O O48 1 0.061 0.034 0.380 1.0 [/CIF]

Ba3Te

I4/mmm

tetragonal

Ba3Te crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent Te(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaBa8Te4 cuboctahedra. In the second Ba site, Ba(2) is bonded in a square co-planar geometry to eight equivalent Ba(1) and four equivalent Te(1) atoms. Te(1) is bonded in a square co-planar geometry to four equivalent Ba(2) and eight equivalent Ba(1) atoms.

Ba3Te crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent Te(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaBa8Te4 cuboctahedra. All Ba(1)-Ba(1) bond lengths are 3.79 Å. All Ba(1)-Ba(2) bond lengths are 4.29 Å. All Ba(1)-Te(1) bond lengths are 4.29 Å. In the second Ba site, Ba(2) is bonded in a square co-planar geometry to eight equivalent Ba(1) and four equivalent Te(1) atoms. All Ba(2)-Te(1) bond lengths are 3.79 Å. Te(1) is bonded in a square co-planar geometry to four equivalent Ba(2) and eight equivalent Ba(1) atoms.

[CIF] data_Ba3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.698 _cell_length_b 7.698 _cell_length_c 7.698 _cell_angle_alpha 139.292 _cell_angle_beta 139.292 _cell_angle_gamma 58.931 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Te _chemical_formula_sum 'Ba3 Te1' _cell_volume 192.233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.250 0.500 1.0 Ba Ba1 1 0.250 0.750 0.500 1.0 Ba Ba2 1 0.500 0.500 0.000 1.0 Te Te3 1 0.000 0.000 0.000 1.0 [/CIF]

TiV4MnO12

C2

monoclinic

TiV4MnO12 crystallizes in the monoclinic C2 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 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 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 Ti(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 35-61°. 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 Ti(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-64°. 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 Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a distorted 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 bent 150 degrees geometry to one Ti(1) and one V(2) atom.

TiV4MnO12 crystallizes in the monoclinic C2 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 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 Ti(1)-O(1) bond lengths are 2.01 Å. Both Ti(1)-O(3) bond lengths are 2.11 Å. Both Ti(1)-O(6) bond lengths are 1.87 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 Ti(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 35-61°. The V(1)-O(1) bond length is 1.78 Å. The V(1)-O(2) bond length is 1.70 Å. The V(1)-O(4) bond length is 1.76 Å. The V(1)-O(5) bond length is 1.76 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 Ti(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-64°. The V(2)-O(3) bond length is 1.78 Å. The V(2)-O(4) bond length is 1.86 Å. The V(2)-O(5) bond length is 1.85 Å. The V(2)-O(6) bond length is 1.79 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 Ti(1)O6 octahedra. Both Mn(1)-O(1) bond lengths are 2.26 Å. Both Mn(1)-O(2) bond lengths are 2.12 Å. Both Mn(1)-O(3) bond lengths are 2.20 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a distorted 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 bent 150 degrees geometry to one Ti(1) and one V(2) atom.

[CIF] data_TiMnV4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.955 _cell_length_b 6.955 _cell_length_c 5.808 _cell_angle_alpha 74.896 _cell_angle_beta 74.896 _cell_angle_gamma 84.266 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnV4O12 _chemical_formula_sum 'Ti1 Mn1 V4 O12' _cell_volume 261.744 _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 0.096 0.904 0.500 1.0 Mn Mn1 1 0.908 0.092 0.000 1.0 V V2 1 0.793 0.616 0.997 1.0 V V3 1 0.610 0.807 0.505 1.0 V V4 1 0.384 0.207 0.003 1.0 V V5 1 0.193 0.390 0.495 1.0 O O6 1 0.964 0.812 0.859 1.0 O O7 1 0.919 0.393 0.015 1.0 O O8 1 0.822 0.957 0.398 1.0 O O9 1 0.629 0.640 0.806 1.0 O O10 1 0.607 0.081 0.985 1.0 O O11 1 0.665 0.638 0.294 1.0 O O12 1 0.360 0.371 0.194 1.0 O O13 1 0.357 0.900 0.535 1.0 O O14 1 0.362 0.335 0.706 1.0 O O15 1 0.188 0.036 0.141 1.0 O O16 1 0.100 0.643 0.465 1.0 O O17 1 0.043 0.178 0.602 1.0 [/CIF]

Sr3TiGa10O20

C2/m

monoclinic

Sr3TiGa10O20 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(6) atoms. Ti(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ga(3)O4 tetrahedra and edges with four equivalent Ga(2)O6 octahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form GaO4 tetrahedra that share a cornercorner with one Ga(2)O6 octahedra, a cornercorner with one Ga(1)O4 tetrahedra, and corners with three equivalent Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Ga site, Ga(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form GaO6 octahedra that share corners with two equivalent Ga(1)O4 tetrahedra, corners with four equivalent Ga(3)O4 tetrahedra, an edgeedge with one Ga(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the third Ga site, Ga(3) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form GaO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ga(2)O6 octahedra, and corners with three equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-63°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to one Ga(1), one Ga(2), and one Ga(3) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ga(1), and one Ga(3) atom. In the third O site, O(5) is bonded to one Sr(1), one Ti(1), and two equivalent Ga(2) atoms to form distorted OSrTiGa2 tetrahedra that share a cornercorner with one O(5)SrTiGa2 tetrahedra, corners with two equivalent O(6)Sr2Ga2 tetrahedra, and an edgeedge with one O(5)SrTiGa2 tetrahedra. In the fourth O site, O(6) is bonded to one Sr(1), one Sr(2), one Ga(1), and one Ga(3) atom to form distorted OSr2Ga2 tetrahedra that share a cornercorner with one O(5)SrTiGa2 tetrahedra, corners with two equivalent O(6)Sr2Ga2 tetrahedra, and an edgeedge with one O(6)Sr2Ga2 tetrahedra. In the fifth O site, O(1) is bonded in a trigonal planar geometry to one Sr(2) and two equivalent Ga(1) atoms. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Ti(1), one Ga(2), and one Ga(3) atom.

Sr3TiGa10O20 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The Sr(1)-O(5) bond length is 2.48 Å. Both Sr(1)-O(2) bond lengths are 3.09 Å. Both Sr(1)-O(4) bond lengths are 2.55 Å. Both Sr(1)-O(6) bond lengths are 2.71 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(6) atoms. Both Sr(2)-O(1) bond lengths are 2.51 Å. All Sr(2)-O(6) bond lengths are 2.75 Å. Ti(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ga(3)O4 tetrahedra and edges with four equivalent Ga(2)O6 octahedra. Both Ti(1)-O(5) bond lengths are 1.94 Å. All Ti(1)-O(2) bond lengths are 2.01 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form GaO4 tetrahedra that share a cornercorner with one Ga(2)O6 octahedra, a cornercorner with one Ga(1)O4 tetrahedra, and corners with three equivalent Ga(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Ga(1)-O(1) bond length is 1.85 Å. The Ga(1)-O(3) bond length is 1.88 Å. The Ga(1)-O(4) bond length is 1.84 Å. The Ga(1)-O(6) bond length is 1.86 Å. In the second Ga site, Ga(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form GaO6 octahedra that share corners with two equivalent Ga(1)O4 tetrahedra, corners with four equivalent Ga(3)O4 tetrahedra, an edgeedge with one Ga(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. Both Ga(2)-O(2) bond lengths are 2.00 Å. Both Ga(2)-O(3) bond lengths are 1.96 Å. Both Ga(2)-O(5) bond lengths are 2.09 Å. In the third Ga site, Ga(3) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form GaO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ga(2)O6 octahedra, and corners with three equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-63°. The Ga(3)-O(2) bond length is 1.86 Å. The Ga(3)-O(3) bond length is 1.89 Å. The Ga(3)-O(4) bond length is 1.84 Å. The Ga(3)-O(6) bond length is 1.87 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to one Ga(1), one Ga(2), and one Ga(3) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ga(1), and one Ga(3) atom. In the third O site, O(5) is bonded to one Sr(1), one Ti(1), and two equivalent Ga(2) atoms to form distorted OSrTiGa2 tetrahedra that share a cornercorner with one O(5)SrTiGa2 tetrahedra, corners with two equivalent O(6)Sr2Ga2 tetrahedra, and an edgeedge with one O(5)SrTiGa2 tetrahedra. In the fourth O site, O(6) is bonded to one Sr(1), one Sr(2), one Ga(1), and one Ga(3) atom to form distorted OSr2Ga2 tetrahedra that share a cornercorner with one O(5)SrTiGa2 tetrahedra, corners with two equivalent O(6)Sr2Ga2 tetrahedra, and an edgeedge with one O(6)Sr2Ga2 tetrahedra. In the fifth O site, O(1) is bonded in a trigonal planar geometry to one Sr(2) and two equivalent Ga(1) atoms. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Ti(1), one Ga(2), and one Ga(3) atom.

[CIF] data_Sr3Ti(GaO2)10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.833 _cell_length_b 9.833 _cell_length_c 5.154 _cell_angle_alpha 75.164 _cell_angle_beta 75.164 _cell_angle_gamma 73.923 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Ti(GaO2)10 _chemical_formula_sum 'Sr3 Ti1 Ga10 O20' _cell_volume 453.633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.278 0.278 0.713 1.0 Sr Sr1 1 0.722 0.722 0.287 1.0 Sr Sr2 1 0.000 0.000 0.000 1.0 Ti Ti3 1 0.500 0.500 0.000 1.0 Ga Ga4 1 0.007 0.278 0.346 1.0 Ga Ga5 1 0.278 0.007 0.346 1.0 Ga Ga6 1 0.993 0.722 0.654 1.0 Ga Ga7 1 0.722 0.993 0.654 1.0 Ga Ga8 1 0.635 0.365 0.500 1.0 Ga Ga9 1 0.365 0.635 0.500 1.0 Ga Ga10 1 0.857 0.423 0.834 1.0 Ga Ga11 1 0.423 0.857 0.834 1.0 Ga Ga12 1 0.143 0.577 0.166 1.0 Ga Ga13 1 0.577 0.143 0.166 1.0 O O14 1 0.907 0.907 0.496 1.0 O O15 1 0.093 0.093 0.504 1.0 O O16 1 0.308 0.543 0.893 1.0 O O17 1 0.543 0.308 0.893 1.0 O O18 1 0.692 0.457 0.107 1.0 O O19 1 0.457 0.692 0.107 1.0 O O20 1 0.828 0.334 0.575 1.0 O O21 1 0.334 0.828 0.575 1.0 O O22 1 0.172 0.666 0.425 1.0 O O23 1 0.666 0.172 0.425 1.0 O O24 1 0.605 0.875 0.651 1.0 O O25 1 0.875 0.605 0.651 1.0 O O26 1 0.395 0.125 0.349 1.0 O O27 1 0.125 0.395 0.349 1.0 O O28 1 0.567 0.567 0.611 1.0 O O29 1 0.433 0.433 0.389 1.0 O O30 1 0.002 0.281 0.985 1.0 O O31 1 0.281 0.002 0.985 1.0 O O32 1 0.998 0.719 0.015 1.0 O O33 1 0.719 0.998 0.015 1.0 [/CIF]

V2Cr(PO4)3

R-3c

trigonal

V2Cr(PO4)3 crystallizes in the trigonal R-3c space group. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Cr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one P(1) atom.

V2Cr(PO4)3 crystallizes in the trigonal R-3c space group. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All V(1)-O(1) bond lengths are 1.94 Å. All V(1)-O(2) bond lengths are 2.04 Å. Cr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. All Cr(1)-O(2) bond lengths are 2.21 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. Both P(1)-O(1) bond lengths are 1.52 Å. Both P(1)-O(2) bond lengths are 1.57 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one Cr(1), and one P(1) atom.

[CIF] data_V2Cr(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.580 _cell_length_b 8.580 _cell_length_c 8.580 _cell_angle_alpha 60.195 _cell_angle_beta 60.195 _cell_angle_gamma 60.195 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Cr(PO4)3 _chemical_formula_sum 'V4 Cr2 P6 O24' _cell_volume 448.573 _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 V V0 1 0.356 0.356 0.356 1.0 V V1 1 0.856 0.856 0.856 1.0 V V2 1 0.144 0.144 0.144 1.0 V V3 1 0.644 0.644 0.644 1.0 Cr Cr4 1 0.000 0.000 0.000 1.0 Cr Cr5 1 0.500 0.500 0.500 1.0 P P6 1 0.750 0.043 0.457 1.0 P P7 1 0.043 0.457 0.750 1.0 P P8 1 0.457 0.750 0.043 1.0 P P9 1 0.543 0.250 0.957 1.0 P P10 1 0.957 0.543 0.250 1.0 P P11 1 0.250 0.957 0.543 1.0 O O12 1 0.885 0.494 0.690 1.0 O O13 1 0.494 0.690 0.885 1.0 O O14 1 0.690 0.885 0.494 1.0 O O15 1 0.913 0.060 0.259 1.0 O O16 1 0.810 0.006 0.615 1.0 O O17 1 0.587 0.241 0.440 1.0 O O18 1 0.060 0.259 0.913 1.0 O O19 1 0.241 0.440 0.587 1.0 O O20 1 0.385 0.190 0.994 1.0 O O21 1 0.440 0.587 0.241 1.0 O O22 1 0.741 0.087 0.940 1.0 O O23 1 0.994 0.385 0.190 1.0 O O24 1 0.006 0.615 0.810 1.0 O O25 1 0.259 0.913 0.060 1.0 O O26 1 0.560 0.413 0.759 1.0 O O27 1 0.615 0.810 0.006 1.0 O O28 1 0.759 0.560 0.413 1.0 O O29 1 0.940 0.741 0.087 1.0 O O30 1 0.413 0.759 0.560 1.0 O O31 1 0.190 0.994 0.385 1.0 O O32 1 0.087 0.940 0.741 1.0 O O33 1 0.310 0.115 0.506 1.0 O O34 1 0.506 0.310 0.115 1.0 O O35 1 0.115 0.506 0.310 1.0 [/CIF]

Li2Fe3F8

R-3m

trigonal

Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.

Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent F(1) atoms. There are three shorter (2.06 Å) and three longer (2.52 Å) Li(1)-F(1) bond lengths. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. Both Fe(1)-F(2) bond lengths are 2.08 Å. All Fe(1)-F(1) bond lengths are 2.10 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.

[CIF] data_Li2Fe3F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.233 _cell_length_b 6.233 _cell_length_c 6.233 _cell_angle_alpha 59.311 _cell_angle_beta 59.311 _cell_angle_gamma 59.311 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Fe3F8 _chemical_formula_sum 'Li2 Fe3 F8' _cell_volume 168.576 _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 0.133 0.133 0.133 1.0 Li Li1 1 0.867 0.867 0.867 1.0 Fe Fe2 1 0.500 0.000 0.500 1.0 Fe Fe3 1 0.500 0.500 0.000 1.0 Fe Fe4 1 0.000 0.500 0.500 1.0 F F5 1 0.570 0.098 0.098 1.0 F F6 1 0.098 0.098 0.570 1.0 F F7 1 0.098 0.570 0.098 1.0 F F8 1 0.596 0.596 0.596 1.0 F F9 1 0.404 0.404 0.404 1.0 F F10 1 0.902 0.430 0.902 1.0 F F11 1 0.902 0.902 0.430 1.0 F F12 1 0.430 0.902 0.902 1.0 [/CIF]

K2NdN5O17

Fdd2

orthorhombic

K2NdN5O17 crystallizes in the orthorhombic Fdd2 space group. K(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(7), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. Nd(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one O(8) and two equivalent O(7) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Nd(1), and one N(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to two equivalent K(1) and one N(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), one Nd(1), and one N(2) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one N(3) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Nd(1) and one N(2) atom. In the seventh O site, O(6) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the eighth O site, O(7) is bonded in a distorted single-bond geometry to one K(1), one Nd(1), and one N(3) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one K(1) and one Nd(1) atom.

K2NdN5O17 crystallizes in the orthorhombic Fdd2 space group. K(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(7), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. The K(1)-O(2) bond length is 2.90 Å. The K(1)-O(4) bond length is 3.08 Å. The K(1)-O(7) bond length is 2.80 Å. The K(1)-O(8) bond length is 2.79 Å. The K(1)-O(9) bond length is 3.27 Å. There is one shorter (2.92 Å) and one longer (3.03 Å) K(1)-O(3) bond length. There is one shorter (2.73 Å) and one longer (2.79 Å) K(1)-O(6) bond length. Nd(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. Both Nd(1)-O(1) bond lengths are 2.64 Å. Both Nd(1)-O(2) bond lengths are 2.64 Å. Both Nd(1)-O(4) bond lengths are 2.64 Å. Both Nd(1)-O(5) bond lengths are 2.61 Å. Both Nd(1)-O(7) bond lengths are 2.72 Å. Both Nd(1)-O(9) bond lengths are 2.57 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one O(8) and two equivalent O(7) atoms. The N(3)-O(8) bond length is 1.25 Å. Both N(3)-O(7) bond lengths are 1.27 Å. In the second N site, N(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The N(1)-O(1) bond length is 1.27 Å. The N(1)-O(2) bond length is 1.30 Å. The N(1)-O(3) bond length is 1.24 Å. In the third N site, N(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The N(2)-O(4) bond length is 1.28 Å. The N(2)-O(5) bond length is 1.28 Å. The N(2)-O(6) bond length is 1.24 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Nd(1), and one N(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to two equivalent K(1) and one N(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), one Nd(1), and one N(2) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one N(3) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Nd(1) and one N(2) atom. In the seventh O site, O(6) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the eighth O site, O(7) is bonded in a distorted single-bond geometry to one K(1), one Nd(1), and one N(3) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one K(1) and one Nd(1) atom.

[CIF] data_K2NdN5O17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.379 _cell_length_b 12.151 _cell_length_c 8.340 _cell_angle_alpha 71.606 _cell_angle_beta 68.654 _cell_angle_gamma 39.739 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NdN5O17 _chemical_formula_sum 'K4 Nd2 N10 O34' _cell_volume 745.608 _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 0.574 0.720 0.893 1.0 K K1 1 0.893 0.813 0.574 1.0 K K2 1 0.437 0.357 0.530 1.0 K K3 1 0.530 0.676 0.437 1.0 Nd Nd4 1 0.247 0.253 0.247 1.0 Nd Nd5 1 0.997 0.003 0.997 1.0 N N6 1 0.043 0.439 0.584 1.0 N N7 1 0.584 0.935 0.043 1.0 N N8 1 0.315 0.666 0.811 1.0 N N9 1 0.811 0.207 0.315 1.0 N N10 1 0.912 0.436 0.173 1.0 N N11 1 0.173 0.478 0.912 1.0 N N12 1 0.772 0.077 0.814 1.0 N N13 1 0.814 0.338 0.772 1.0 N N14 1 0.504 0.996 0.504 1.0 N N15 1 0.254 0.746 0.254 1.0 O O16 1 0.109 0.292 0.580 1.0 O O17 1 0.580 0.018 0.109 1.0 O O18 1 0.232 0.670 0.958 1.0 O O19 1 0.958 0.141 0.232 1.0 O O20 1 0.088 0.493 0.446 1.0 O O21 1 0.446 0.972 0.088 1.0 O O22 1 0.278 0.804 0.757 1.0 O O23 1 0.757 0.162 0.278 1.0 O O24 1 0.939 0.529 0.709 1.0 O O25 1 0.709 0.823 0.939 1.0 O O26 1 0.427 0.541 0.721 1.0 O O27 1 0.721 0.311 0.427 1.0 O O28 1 0.911 0.470 0.305 1.0 O O29 1 0.305 0.314 0.911 1.0 O O30 1 0.936 0.945 0.780 1.0 O O31 1 0.780 0.339 0.936 1.0 O O32 1 0.060 0.314 0.083 1.0 O O33 1 0.083 0.542 0.060 1.0 O O34 1 0.708 0.167 0.936 1.0 O O35 1 0.936 0.190 0.708 1.0 O O36 1 0.776 0.518 0.135 1.0 O O37 1 0.135 0.570 0.776 1.0 O O38 1 0.680 0.115 0.732 1.0 O O39 1 0.732 0.474 0.680 1.0 O O40 1 0.454 0.138 0.447 1.0 O O41 1 0.447 0.962 0.454 1.0 O O42 1 0.288 0.803 0.112 1.0 O O43 1 0.112 0.796 0.288 1.0 O O44 1 0.606 0.894 0.606 1.0 O O45 1 0.356 0.644 0.356 1.0 O O46 1 0.178 0.086 0.375 1.0 O O47 1 0.375 0.361 0.178 1.0 O O48 1 0.889 0.875 0.164 1.0 O O49 1 0.164 0.072 0.889 1.0 [/CIF]

Cr2O3

R-3

trigonal

Cr2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form a mixture of edge, corner, and face-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third Cr site, Cr(3) is bonded to six equivalent O(1) atoms to form a mixture of corner and face-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. O(1) is bonded to one Cr(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids.

Cr2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Cr(1)-O(1) bond lengths are 2.00 Å. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form a mixture of edge, corner, and face-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.97 Å) and three longer (2.02 Å) Cr(2)-O(1) bond lengths. In the third Cr site, Cr(3) is bonded to six equivalent O(1) atoms to form a mixture of corner and face-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. All Cr(3)-O(1) bond lengths are 2.01 Å. O(1) is bonded to one Cr(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids.

[CIF] data_Cr2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.057 _cell_length_b 5.528 _cell_length_c 5.057 _cell_angle_alpha 117.224 _cell_angle_beta 60.000 _cell_angle_gamma 117.224 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2O3 _chemical_formula_sum 'Cr4 O6' _cell_volume 103.963 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.000 0.000 0.000 1.0 Cr Cr1 1 0.313 0.938 0.313 1.0 Cr Cr2 1 0.500 0.500 0.500 1.0 Cr Cr3 1 0.687 0.062 0.687 1.0 O O4 1 0.285 0.781 0.610 1.0 O O5 1 0.390 0.219 0.114 1.0 O O6 1 0.114 0.219 0.715 1.0 O O7 1 0.886 0.781 0.285 1.0 O O8 1 0.610 0.781 0.886 1.0 O O9 1 0.715 0.219 0.390 1.0 [/CIF]

K2LiVO4

C2/m

monoclinic

K2LiVO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one O(3) atom. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent V(1)O4 tetrahedra and an edgeedge with one Li(1)O4 tetrahedra. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(2), one Li(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(2), two equivalent Li(1), and one V(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), four equivalent K(2), and one V(1) atom.

K2LiVO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one O(3) atom. The K(1)-O(3) bond length is 2.67 Å. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both K(2)-O(1) bond lengths are 2.80 Å. Both K(2)-O(2) bond lengths are 3.23 Å. All K(2)-O(3) bond lengths are 2.92 Å. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent V(1)O4 tetrahedra and an edgeedge with one Li(1)O4 tetrahedra. Both Li(1)-O(1) bond lengths are 1.98 Å. Both Li(1)-O(2) bond lengths are 2.01 Å. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. The V(1)-O(2) bond length is 1.75 Å. The V(1)-O(3) bond length is 1.75 Å. Both V(1)-O(1) bond lengths are 1.75 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(2), one Li(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(2), two equivalent Li(1), and one V(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), four equivalent K(2), and one V(1) atom.

[CIF] data_K2LiVO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.785 _cell_length_b 5.785 _cell_length_c 7.631 _cell_angle_alpha 89.714 _cell_angle_beta 89.714 _cell_angle_gamma 85.719 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2LiVO4 _chemical_formula_sum 'K4 Li2 V2 O8' _cell_volume 254.688 _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 0.297 0.297 0.178 1.0 K K1 1 0.219 0.781 0.500 1.0 K K2 1 0.703 0.703 0.822 1.0 K K3 1 0.781 0.219 0.500 1.0 Li Li4 1 0.178 0.822 0.000 1.0 Li Li5 1 0.822 0.178 0.000 1.0 V V6 1 0.286 0.286 0.755 1.0 V V7 1 0.714 0.714 0.245 1.0 O O8 1 0.794 0.434 0.172 1.0 O O9 1 0.906 0.906 0.158 1.0 O O10 1 0.434 0.794 0.172 1.0 O O11 1 0.094 0.094 0.842 1.0 O O12 1 0.722 0.722 0.473 1.0 O O13 1 0.566 0.206 0.828 1.0 O O14 1 0.206 0.566 0.828 1.0 O O15 1 0.278 0.278 0.527 1.0 [/CIF]

Na5CuSO2

P4/mmm

tetragonal

Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to four equivalent S(1) and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent S(1) and two equivalent O(1) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. S(1) is bonded to four equivalent Na(1) and eight equivalent Na(2) atoms to form SNa12 cuboctahedra that share corners with four equivalent S(1)Na12 cuboctahedra, faces with four equivalent S(1)Na12 cuboctahedra, and faces with eight equivalent O(1)Na5Cu octahedra. O(1) is bonded to one Na(1), four equivalent Na(2), and one Cu(1) atom to form ONa5Cu octahedra that share corners with six equivalent O(1)Na5Cu octahedra and faces with four equivalent S(1)Na12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°.

Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to four equivalent S(1) and two equivalent O(1) atoms. All Na(1)-S(1) bond lengths are 3.24 Å. Both Na(1)-O(1) bond lengths are 2.29 Å. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent S(1) and two equivalent O(1) atoms. Both Na(2)-S(1) bond lengths are 3.02 Å. Both Na(2)-O(1) bond lengths are 2.31 Å. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Cu(1)-O(1) bond lengths are 1.81 Å. S(1) is bonded to four equivalent Na(1) and eight equivalent Na(2) atoms to form SNa12 cuboctahedra that share corners with four equivalent S(1)Na12 cuboctahedra, faces with four equivalent S(1)Na12 cuboctahedra, and faces with eight equivalent O(1)Na5Cu octahedra. O(1) is bonded to one Na(1), four equivalent Na(2), and one Cu(1) atom to form ONa5Cu octahedra that share corners with six equivalent O(1)Na5Cu octahedra and faces with four equivalent S(1)Na12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°.

[CIF] data_Na5CuSO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.577 _cell_length_b 4.577 _cell_length_c 8.207 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5CuSO2 _chemical_formula_sum 'Na5 Cu1 S1 O2' _cell_volume 171.959 _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 0.000 0.000 0.500 1.0 Na Na1 1 0.000 0.500 0.739 1.0 Na Na2 1 0.500 0.000 0.261 1.0 Na Na3 1 0.000 0.500 0.261 1.0 Na Na4 1 0.500 0.000 0.739 1.0 Cu Cu5 1 0.000 0.000 0.000 1.0 S S6 1 0.500 0.500 0.500 1.0 O O7 1 0.000 0.000 0.221 1.0 O O8 1 0.000 0.000 0.779 1.0 [/CIF]

InGaAlSb3

Imm2

orthorhombic

InGaAlSb3 is Stannite-like structured and crystallizes in the orthorhombic Imm2 space group. In(1) is bonded to two equivalent Sb(1) and two equivalent Sb(2) atoms to form InSb4 tetrahedra that share corners with four equivalent In(1)Sb4 tetrahedra, corners with four equivalent Ga(1)Sb4 tetrahedra, and corners with four equivalent Al(1)Sb4 tetrahedra. Ga(1) is bonded to two equivalent Sb(2) and two equivalent Sb(3) atoms to form GaSb4 tetrahedra that share corners with four equivalent In(1)Sb4 tetrahedra, corners with four equivalent Ga(1)Sb4 tetrahedra, and corners with four equivalent Al(1)Sb4 tetrahedra. Al(1) is bonded to two equivalent Sb(1) and two equivalent Sb(3) atoms to form AlSb4 tetrahedra that share corners with four equivalent In(1)Sb4 tetrahedra, corners with four equivalent Ga(1)Sb4 tetrahedra, and corners with four equivalent Al(1)Sb4 tetrahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent In(1) and two equivalent Al(1) atoms to form SbAl2In2 tetrahedra that share corners with four equivalent Sb(3)Al2Ga2 tetrahedra, corners with four equivalent Sb(1)Al2In2 tetrahedra, and corners with four equivalent Sb(2)In2Ga2 tetrahedra. In the second Sb site, Sb(2) is bonded to two equivalent In(1) and two equivalent Ga(1) atoms to form SbIn2Ga2 tetrahedra that share corners with four equivalent Sb(3)Al2Ga2 tetrahedra, corners with four equivalent Sb(1)Al2In2 tetrahedra, and corners with four equivalent Sb(2)In2Ga2 tetrahedra. In the third Sb site, Sb(3) is bonded to two equivalent Ga(1) and two equivalent Al(1) atoms to form SbAl2Ga2 tetrahedra that share corners with four equivalent Sb(3)Al2Ga2 tetrahedra, corners with four equivalent Sb(1)Al2In2 tetrahedra, and corners with four equivalent Sb(2)In2Ga2 tetrahedra.

InGaAlSb3 is Stannite-like structured and crystallizes in the orthorhombic Imm2 space group. In(1) is bonded to two equivalent Sb(1) and two equivalent Sb(2) atoms to form InSb4 tetrahedra that share corners with four equivalent In(1)Sb4 tetrahedra, corners with four equivalent Ga(1)Sb4 tetrahedra, and corners with four equivalent Al(1)Sb4 tetrahedra. Both In(1)-Sb(1) bond lengths are 2.83 Å. Both In(1)-Sb(2) bond lengths are 2.84 Å. Ga(1) is bonded to two equivalent Sb(2) and two equivalent Sb(3) atoms to form GaSb4 tetrahedra that share corners with four equivalent In(1)Sb4 tetrahedra, corners with four equivalent Ga(1)Sb4 tetrahedra, and corners with four equivalent Al(1)Sb4 tetrahedra. Both Ga(1)-Sb(2) bond lengths are 2.71 Å. Both Ga(1)-Sb(3) bond lengths are 2.73 Å. Al(1) is bonded to two equivalent Sb(1) and two equivalent Sb(3) atoms to form AlSb4 tetrahedra that share corners with four equivalent In(1)Sb4 tetrahedra, corners with four equivalent Ga(1)Sb4 tetrahedra, and corners with four equivalent Al(1)Sb4 tetrahedra. Both Al(1)-Sb(1) bond lengths are 2.71 Å. Both Al(1)-Sb(3) bond lengths are 2.72 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent In(1) and two equivalent Al(1) atoms to form SbAl2In2 tetrahedra that share corners with four equivalent Sb(3)Al2Ga2 tetrahedra, corners with four equivalent Sb(1)Al2In2 tetrahedra, and corners with four equivalent Sb(2)In2Ga2 tetrahedra. In the second Sb site, Sb(2) is bonded to two equivalent In(1) and two equivalent Ga(1) atoms to form SbIn2Ga2 tetrahedra that share corners with four equivalent Sb(3)Al2Ga2 tetrahedra, corners with four equivalent Sb(1)Al2In2 tetrahedra, and corners with four equivalent Sb(2)In2Ga2 tetrahedra. In the third Sb site, Sb(3) is bonded to two equivalent Ga(1) and two equivalent Al(1) atoms to form SbAl2Ga2 tetrahedra that share corners with four equivalent Sb(3)Al2Ga2 tetrahedra, corners with four equivalent Sb(1)Al2In2 tetrahedra, and corners with four equivalent Sb(2)In2Ga2 tetrahedra.

[CIF] data_AlInGaSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.016 _cell_length_b 10.016 _cell_length_c 10.016 _cell_angle_alpha 154.043 _cell_angle_beta 153.963 _cell_angle_gamma 37.095 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlInGaSb3 _chemical_formula_sum 'Al1 In1 Ga1 Sb3' _cell_volume 192.786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.336 0.336 0.000 1.0 In In1 1 0.667 0.667 0.000 1.0 Ga Ga2 1 0.997 0.997 0.000 1.0 Sb Sb3 1 0.757 0.257 0.500 1.0 Sb Sb4 1 0.076 0.576 0.500 1.0 Sb Sb5 1 0.417 0.917 0.500 1.0 [/CIF]

Cu2Zn3H14(SO9)2

P-1

triclinic

Cu2Zn3H14(SO9)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(4), two equivalent O(8), and two equivalent O(9) atoms to form ZnO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(7), two equivalent O(5), and two equivalent O(6) atoms to form ZnO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(6) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Cu(1)O6 octahedra, a cornercorner with one Cu(2)O6 octahedra, a cornercorner with one Zn(1)O6 octahedra, and a cornercorner with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Cu(2), one Zn(2), and one S(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one H(2) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one H(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Zn(2), and one H(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Zn(2), and one H(7) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Zn(2), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Zn(1), one H(1), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Zn(1), one H(3), and one H(4) atom.

Cu2Zn3H14(SO9)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. Both Cu(1)-O(1) bond lengths are 2.45 Å. Both Cu(1)-O(5) bond lengths are 1.95 Å. Both Cu(1)-O(7) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. Both Cu(2)-O(1) bond lengths are 2.39 Å. Both Cu(2)-O(6) bond lengths are 1.94 Å. Both Cu(2)-O(7) bond lengths are 2.00 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(4), two equivalent O(8), and two equivalent O(9) atoms to form ZnO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra. Both Zn(1)-O(4) bond lengths are 2.09 Å. Both Zn(1)-O(8) bond lengths are 2.09 Å. Both Zn(1)-O(9) bond lengths are 2.12 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(7), two equivalent O(5), and two equivalent O(6) atoms to form ZnO6 octahedra that share a cornercorner with one S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. The Zn(2)-O(1) bond length is 2.18 Å. The Zn(2)-O(7) bond length is 2.09 Å. There is one shorter (2.04 Å) and one longer (2.14 Å) Zn(2)-O(5) bond length. There is one shorter (2.07 Å) and one longer (2.08 Å) Zn(2)-O(6) bond length. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. The H(1)-O(3) bond length is 1.65 Å. The H(1)-O(8) bond length is 0.99 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one O(8) atom. The H(2)-O(2) bond length is 1.63 Å. The H(2)-O(8) bond length is 0.99 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(9) atom. The H(3)-O(9) bond length is 0.98 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(9) atom. The H(4)-O(9) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. The H(5)-O(7) bond length is 0.97 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. The H(6)-O(5) bond length is 0.97 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(6) atom. The H(7)-O(6) bond length is 0.97 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Cu(1)O6 octahedra, a cornercorner with one Cu(2)O6 octahedra, a cornercorner with one Zn(1)O6 octahedra, and a cornercorner with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. The S(1)-O(1) bond length is 1.49 Å. The S(1)-O(2) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(4) bond length is 1.47 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Cu(2), one Zn(2), and one S(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one H(2) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one H(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Zn(2), and one H(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Zn(2), and one H(7) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Zn(2), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Zn(1), one H(1), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Zn(1), one H(3), and one H(4) atom.

[CIF] data_Zn3Cu2H14(SO9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.364 _cell_length_b 6.331 _cell_length_c 10.433 _cell_angle_alpha 94.685 _cell_angle_beta 89.569 _cell_angle_gamma 90.360 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Cu2H14(SO9)2 _chemical_formula_sum 'Zn3 Cu2 H14 S2 O18' _cell_volume 353.147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.490 0.750 0.505 1.0 Zn Zn2 1 0.510 0.250 0.495 1.0 Cu Cu3 1 0.000 0.000 0.500 1.0 Cu Cu4 1 0.000 0.500 0.500 1.0 H H5 1 0.784 0.352 0.068 1.0 H H6 1 0.216 0.648 0.932 1.0 H H7 1 0.649 0.272 0.935 1.0 H H8 1 0.351 0.728 0.065 1.0 H H9 1 0.814 0.668 0.860 1.0 H H10 1 0.186 0.332 0.140 1.0 H H11 1 0.581 0.803 0.911 1.0 H H12 1 0.419 0.197 0.089 1.0 H H13 1 0.893 0.215 0.318 1.0 H H14 1 0.107 0.785 0.682 1.0 H H15 1 0.304 0.994 0.317 1.0 H H16 1 0.696 0.006 0.683 1.0 H H17 1 0.323 0.502 0.320 1.0 H H18 1 0.677 0.498 0.680 1.0 S S19 1 0.230 0.301 0.780 1.0 S S20 1 0.770 0.699 0.220 1.0 O O21 1 0.210 0.277 0.638 1.0 O O22 1 0.790 0.723 0.362 1.0 O O23 1 0.491 0.352 0.815 1.0 O O24 1 0.509 0.648 0.185 1.0 O O25 1 0.067 0.476 0.832 1.0 O O26 1 0.933 0.524 0.168 1.0 O O27 1 0.150 0.099 0.829 1.0 O O28 1 0.850 0.901 0.171 1.0 O O29 1 0.320 0.997 0.409 1.0 O O30 1 0.680 0.003 0.591 1.0 O O31 1 0.318 0.486 0.411 1.0 O O32 1 0.682 0.514 0.589 1.0 O O33 1 0.863 0.234 0.410 1.0 O O34 1 0.137 0.766 0.590 1.0 O O35 1 0.285 0.774 0.983 1.0 O O36 1 0.715 0.226 0.017 1.0 O O37 1 0.754 0.812 0.879 1.0 O O38 1 0.246 0.188 0.121 1.0 [/CIF]

K2GaCPO7

P2_1/m

monoclinic

K2GaCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Ga(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form GaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent K(1), one Ga(1), and one C(1) atom to form distorted edge-sharing OK2GaC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent K(1), one Ga(1), and one C(1) atom to form distorted edge-sharing OK2GaC trigonal pyramids. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1), one Ga(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ga(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ga(1), and one P(1) atom.

K2GaCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The K(1)-O(1) bond length is 2.60 Å. The K(1)-O(2) bond length is 2.58 Å. The K(1)-O(3) bond length is 2.54 Å. The K(1)-O(5) bond length is 2.79 Å. The K(1)-O(6) bond length is 3.03 Å. There is one shorter (2.86 Å) and one longer (3.01 Å) K(1)-O(4) bond length. Ga(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form GaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Ga(1)-O(2) bond length is 2.05 Å. The Ga(1)-O(3) bond length is 2.03 Å. The Ga(1)-O(5) bond length is 1.97 Å. The Ga(1)-O(6) bond length is 1.93 Å. Both Ga(1)-O(4) bond lengths are 2.11 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.33 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.58 Å. Both P(1)-O(4) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent K(1), one Ga(1), and one C(1) atom to form distorted edge-sharing OK2GaC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent K(1), one Ga(1), and one C(1) atom to form distorted edge-sharing OK2GaC trigonal pyramids. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1), one Ga(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ga(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ga(1), and one P(1) atom.

[CIF] data_K2GaPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.754 _cell_length_b 5.488 _cell_length_c 9.681 _cell_angle_alpha 89.361 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2GaPCO7 _chemical_formula_sum 'K4 Ga2 P2 C2 O14' _cell_volume 358.797 _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 0.474 0.243 0.759 1.0 K K1 1 0.026 0.243 0.759 1.0 K K2 1 0.526 0.757 0.241 1.0 K K3 1 0.974 0.757 0.241 1.0 Ga Ga4 1 0.750 0.767 0.642 1.0 Ga Ga5 1 0.250 0.233 0.358 1.0 P P6 1 0.250 0.723 0.565 1.0 P P7 1 0.750 0.277 0.435 1.0 C C8 1 0.750 0.729 0.897 1.0 C C9 1 0.250 0.271 0.103 1.0 O O10 1 0.250 0.293 0.975 1.0 O O11 1 0.750 0.939 0.829 1.0 O O12 1 0.750 0.543 0.810 1.0 O O13 1 0.062 0.761 0.655 1.0 O O14 1 0.438 0.761 0.655 1.0 O O15 1 0.750 0.099 0.561 1.0 O O16 1 0.250 0.451 0.514 1.0 O O17 1 0.750 0.549 0.486 1.0 O O18 1 0.250 0.901 0.439 1.0 O O19 1 0.562 0.239 0.345 1.0 O O20 1 0.938 0.239 0.345 1.0 O O21 1 0.250 0.457 0.190 1.0 O O22 1 0.250 0.061 0.171 1.0 O O23 1 0.750 0.707 0.025 1.0 [/CIF]

C

P6_3/mmc

hexagonal

C is diamond-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent C sites. In the first C site, C(1) is bonded to one C(2) and three equivalent C(3) atoms to form corner-sharing CC4 tetrahedra. In the second C site, C(2) is bonded to one C(1) and three equivalent C(2) atoms to form corner-sharing CC4 tetrahedra. In the third C site, C(3) is bonded to one C(3) and three equivalent C(1) atoms to form corner-sharing CC4 tetrahedra.

C is diamond-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent C sites. In the first C site, C(1) is bonded to one C(2) and three equivalent C(3) atoms to form corner-sharing CC4 tetrahedra. The C(1)-C(2) bond length is 1.54 Å. All C(1)-C(3) bond lengths are 1.54 Å. In the second C site, C(2) is bonded to one C(1) and three equivalent C(2) atoms to form corner-sharing CC4 tetrahedra. All C(2)-C(2) bond lengths are 1.54 Å. In the third C site, C(3) is bonded to one C(3) and three equivalent C(1) atoms to form corner-sharing CC4 tetrahedra. The C(3)-C(3) bond length is 1.57 Å.

[CIF] data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.513 _cell_length_b 2.513 _cell_length_c 12.392 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.752 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.667 0.333 0.355 1.0 C C1 1 0.333 0.667 0.855 1.0 C C2 1 0.667 0.333 0.021 1.0 C C3 1 0.333 0.667 0.645 1.0 C C4 1 0.333 0.667 0.979 1.0 C C5 1 0.000 0.000 0.687 1.0 C C6 1 0.667 0.333 0.479 1.0 C C7 1 0.333 0.667 0.521 1.0 C C8 1 0.000 0.000 0.313 1.0 C C9 1 0.667 0.333 0.145 1.0 C C10 1 0.000 0.000 0.813 1.0 C C11 1 0.000 0.000 0.187 1.0 [/CIF]

ONS2

P-1

triclinic

ONS2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ONS2 clusters. In two of the ONS2 clusters, N(2) is bonded in a bent 120 degrees geometry to one S(1) and one S(3) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one N(2) atom. In the second S site, S(3) is bonded in a bent 120 degrees geometry to one N(2) and one O(2) atom. O(2) is bonded in a single-bond geometry to one S(3) atom. In two of the ONS2 clusters, N(1) is bonded in a bent 120 degrees geometry to one S(2) and one S(4) atom. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted single-bond geometry to one N(1) atom. In the second S site, S(4) is bonded in a bent 120 degrees geometry to one N(1) and one O(1) atom. O(1) is bonded in a single-bond geometry to one S(4) atom.

ONS2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ONS2 clusters. In two of the ONS2 clusters, N(2) is bonded in a bent 120 degrees geometry to one S(1) and one S(3) atom. The N(2)-S(1) bond length is 1.67 Å. The N(2)-S(3) bond length is 1.55 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one N(2) atom. In the second S site, S(3) is bonded in a bent 120 degrees geometry to one N(2) and one O(2) atom. The S(3)-O(2) bond length is 1.48 Å. O(2) is bonded in a single-bond geometry to one S(3) atom. In two of the ONS2 clusters, N(1) is bonded in a bent 120 degrees geometry to one S(2) and one S(4) atom. The N(1)-S(2) bond length is 1.67 Å. The N(1)-S(4) bond length is 1.55 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted single-bond geometry to one N(1) atom. In the second S site, S(4) is bonded in a bent 120 degrees geometry to one N(1) and one O(1) atom. The S(4)-O(1) bond length is 1.48 Å. O(1) is bonded in a single-bond geometry to one S(4) atom.

[CIF] data_S2NO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.494 _cell_length_b 8.164 _cell_length_c 10.820 _cell_angle_alpha 108.360 _cell_angle_beta 92.625 _cell_angle_gamma 103.493 _symmetry_Int_Tables_number 1 _chemical_formula_structural S2NO _chemical_formula_sum 'S8 N4 O4' _cell_volume 363.265 _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 S S0 1 0.270 0.985 0.648 1.0 S S1 1 0.999 0.190 0.276 1.0 S S2 1 0.001 0.810 0.724 1.0 S S3 1 0.720 0.655 0.319 1.0 S S4 1 0.108 0.746 0.964 1.0 S S5 1 0.892 0.254 0.036 1.0 S S6 1 0.280 0.345 0.681 1.0 S S7 1 0.730 0.015 0.352 1.0 N N8 1 0.205 0.850 0.868 1.0 N N9 1 0.163 0.173 0.715 1.0 N N10 1 0.837 0.827 0.285 1.0 N N11 1 0.795 0.150 0.132 1.0 O O12 1 0.816 0.604 0.925 1.0 O O13 1 0.505 0.657 0.418 1.0 O O14 1 0.184 0.396 0.075 1.0 O O15 1 0.495 0.343 0.582 1.0 [/CIF]

MgLa3

Pmm2

orthorhombic

MgLa3 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded in a distorted q6 geometry to two equivalent La(1), four equivalent La(2), and four equivalent La(3) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Mg(1), two equivalent La(1), four equivalent La(2), and four equivalent La(3) atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eight equivalent La(2)La8Mg4 cuboctahedra, corners with ten equivalent La(1)La10Mg2 cuboctahedra, edges with two equivalent La(1)La10Mg2 cuboctahedra, edges with four equivalent La(2)La8Mg4 cuboctahedra, edges with eight equivalent La(3)La8Mg4 cuboctahedra, faces with four equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(2)La8Mg4 cuboctahedra, and faces with four equivalent La(3)La8Mg4 cuboctahedra. In the second La site, La(2) is bonded to four equivalent Mg(1), two equivalent La(2), two equivalent La(3), and four equivalent La(1) atoms to form distorted LaLa8Mg4 cuboctahedra that share corners with eight equivalent La(1)La10Mg2 cuboctahedra, corners with ten equivalent La(2)La8Mg4 cuboctahedra, edges with two equivalent La(2)La8Mg4 cuboctahedra, edges with four equivalent La(1)La10Mg2 cuboctahedra, edges with four equivalent La(3)La8Mg4 cuboctahedra, faces with four equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(2)La8Mg4 cuboctahedra, and faces with eight equivalent La(3)La8Mg4 cuboctahedra. In the third La site, La(3) is bonded to four equivalent Mg(1), two equivalent La(2), two equivalent La(3), and four equivalent La(1) atoms to form distorted LaLa8Mg4 cuboctahedra that share corners with ten equivalent La(3)La8Mg4 cuboctahedra, edges with two equivalent La(3)La8Mg4 cuboctahedra, edges with four equivalent La(2)La8Mg4 cuboctahedra, edges with eight equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(3)La8Mg4 cuboctahedra, and faces with eight equivalent La(2)La8Mg4 cuboctahedra.

MgLa3 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded in a distorted q6 geometry to two equivalent La(1), four equivalent La(2), and four equivalent La(3) atoms. Both Mg(1)-La(1) bond lengths are 3.54 Å. All Mg(1)-La(2) bond lengths are 3.52 Å. There are two shorter (3.49 Å) and two longer (3.70 Å) Mg(1)-La(3) bond lengths. There are three inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Mg(1), two equivalent La(1), four equivalent La(2), and four equivalent La(3) atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eight equivalent La(2)La8Mg4 cuboctahedra, corners with ten equivalent La(1)La10Mg2 cuboctahedra, edges with two equivalent La(1)La10Mg2 cuboctahedra, edges with four equivalent La(2)La8Mg4 cuboctahedra, edges with eight equivalent La(3)La8Mg4 cuboctahedra, faces with four equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(2)La8Mg4 cuboctahedra, and faces with four equivalent La(3)La8Mg4 cuboctahedra. Both La(1)-La(1) bond lengths are 3.78 Å. There are two shorter (3.29 Å) and two longer (3.91 Å) La(1)-La(2) bond lengths. All La(1)-La(3) bond lengths are 3.57 Å. In the second La site, La(2) is bonded to four equivalent Mg(1), two equivalent La(2), two equivalent La(3), and four equivalent La(1) atoms to form distorted LaLa8Mg4 cuboctahedra that share corners with eight equivalent La(1)La10Mg2 cuboctahedra, corners with ten equivalent La(2)La8Mg4 cuboctahedra, edges with two equivalent La(2)La8Mg4 cuboctahedra, edges with four equivalent La(1)La10Mg2 cuboctahedra, edges with four equivalent La(3)La8Mg4 cuboctahedra, faces with four equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(2)La8Mg4 cuboctahedra, and faces with eight equivalent La(3)La8Mg4 cuboctahedra. Both La(2)-La(2) bond lengths are 3.78 Å. Both La(2)-La(3) bond lengths are 3.84 Å. In the third La site, La(3) is bonded to four equivalent Mg(1), two equivalent La(2), two equivalent La(3), and four equivalent La(1) atoms to form distorted LaLa8Mg4 cuboctahedra that share corners with ten equivalent La(3)La8Mg4 cuboctahedra, edges with two equivalent La(3)La8Mg4 cuboctahedra, edges with four equivalent La(2)La8Mg4 cuboctahedra, edges with eight equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(1)La10Mg2 cuboctahedra, faces with four equivalent La(3)La8Mg4 cuboctahedra, and faces with eight equivalent La(2)La8Mg4 cuboctahedra. Both La(3)-La(3) bond lengths are 3.78 Å.

[CIF] data_La3Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.782 _cell_length_b 5.795 _cell_length_c 6.112 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Mg _chemical_formula_sum 'La3 Mg1' _cell_volume 133.952 _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 0.010 1.0 La La1 1 0.500 0.000 0.451 1.0 La La2 1 0.500 0.500 0.863 1.0 Mg Mg3 1 0.000 0.500 0.343 1.0 [/CIF]

KPO4

P2_1/m

monoclinic

KPO4 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent K(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one P(1) atom.

KPO4 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. The K(1)-O(1) bond length is 2.82 Å. Both K(1)-O(2) bond lengths are 3.21 Å. There are two shorter (2.85 Å) and two longer (2.96 Å) K(1)-O(3) bond lengths. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. Both P(1)-O(3) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent K(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one P(1) atom.

[CIF] data_KPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.621 _cell_length_b 5.242 _cell_length_c 7.354 _cell_angle_alpha 82.258 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPO4 _chemical_formula_sum 'K2 P2 O8' _cell_volume 214.708 _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 0.750 0.198 0.764 1.0 K K1 1 0.250 0.802 0.236 1.0 P P2 1 0.250 0.725 0.759 1.0 P P3 1 0.750 0.275 0.241 1.0 O O4 1 0.250 0.942 0.593 1.0 O O5 1 0.750 0.058 0.407 1.0 O O6 1 0.250 0.479 0.665 1.0 O O7 1 0.750 0.521 0.335 1.0 O O8 1 0.028 0.749 0.878 1.0 O O9 1 0.528 0.251 0.122 1.0 O O10 1 0.972 0.251 0.122 1.0 O O11 1 0.472 0.749 0.878 1.0 [/CIF]

PdMnSb

F-43m

cubic

PdMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mn(1) is bonded in a body-centered cubic geometry to four equivalent Pd(1) and four equivalent Sb(1) atoms. Pd(1) is bonded to four equivalent Mn(1) atoms to form distorted PdMn4 tetrahedra that share corners with four equivalent Sb(1)Mn4 tetrahedra, corners with twelve equivalent Pd(1)Mn4 tetrahedra, and edges with six equivalent Sb(1)Mn4 tetrahedra. Sb(1) is bonded to four equivalent Mn(1) atoms to form distorted SbMn4 tetrahedra that share corners with four equivalent Pd(1)Mn4 tetrahedra, corners with twelve equivalent Sb(1)Mn4 tetrahedra, and edges with six equivalent Pd(1)Mn4 tetrahedra.

PdMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mn(1) is bonded in a body-centered cubic geometry to four equivalent Pd(1) and four equivalent Sb(1) atoms. All Mn(1)-Pd(1) bond lengths are 2.66 Å. All Mn(1)-Sb(1) bond lengths are 2.66 Å. Pd(1) is bonded to four equivalent Mn(1) atoms to form distorted PdMn4 tetrahedra that share corners with four equivalent Sb(1)Mn4 tetrahedra, corners with twelve equivalent Pd(1)Mn4 tetrahedra, and edges with six equivalent Sb(1)Mn4 tetrahedra. Sb(1) is bonded to four equivalent Mn(1) atoms to form distorted SbMn4 tetrahedra that share corners with four equivalent Pd(1)Mn4 tetrahedra, corners with twelve equivalent Sb(1)Mn4 tetrahedra, and edges with six equivalent Pd(1)Mn4 tetrahedra.

[CIF] data_MnSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.351 _cell_length_b 4.351 _cell_length_c 4.351 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbPd _chemical_formula_sum 'Mn1 Sb1 Pd1' _cell_volume 58.262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.250 0.250 0.250 1.0 Sb Sb1 1 0.000 0.000 0.000 1.0 Pd Pd2 1 0.500 0.500 0.500 1.0 [/CIF]

TmMn6Sn4Ga2

P6/mmm

hexagonal

TmMn6Sn4Ga2 crystallizes in the hexagonal P6/mmm space group. Tm(1) is bonded to six equivalent Ga(1) and two equivalent Sn(1) atoms to form distorted edge-sharing TmGa6Sn2 hexagonal bipyramids. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Ga(1), two equivalent Sn(1), and two equivalent Sn(2) atoms. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Mn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to one Tm(1), six equivalent Mn(1), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms.

TmMn6Sn4Ga2 crystallizes in the hexagonal P6/mmm space group. Tm(1) is bonded to six equivalent Ga(1) and two equivalent Sn(1) atoms to form distorted edge-sharing TmGa6Sn2 hexagonal bipyramids. All Tm(1)-Ga(1) bond lengths are 3.09 Å. Both Tm(1)-Sn(1) bond lengths are 2.91 Å. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Ga(1), two equivalent Sn(1), and two equivalent Sn(2) atoms. Both Mn(1)-Ga(1) bond lengths are 2.58 Å. Both Mn(1)-Sn(1) bond lengths are 2.81 Å. Both Mn(1)-Sn(2) bond lengths are 2.79 Å. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Mn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to one Tm(1), six equivalent Mn(1), and one Sn(1) atom. The Sn(1)-Sn(1) bond length is 2.96 Å. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms.

[CIF] data_TmMn6(GaSn2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.360 _cell_length_b 5.360 _cell_length_c 8.780 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmMn6(GaSn2)2 _chemical_formula_sum 'Tm1 Mn6 Ga2 Sn4' _cell_volume 218.408 _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 Tm Tm0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.000 0.500 0.765 1.0 Mn Mn2 1 0.500 0.000 0.235 1.0 Mn Mn3 1 0.500 0.500 0.235 1.0 Mn Mn4 1 0.500 0.500 0.765 1.0 Mn Mn5 1 0.500 0.000 0.765 1.0 Mn Mn6 1 0.000 0.500 0.235 1.0 Ga Ga7 1 0.333 0.667 0.000 1.0 Ga Ga8 1 0.667 0.333 0.000 1.0 Sn Sn9 1 0.000 0.000 0.669 1.0 Sn Sn10 1 0.000 0.000 0.331 1.0 Sn Sn11 1 0.667 0.333 0.500 1.0 Sn Sn12 1 0.333 0.667 0.500 1.0 [/CIF]

LiNH2

Pna2_1

orthorhombic

LiNH2 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one H(1), and two equivalent H(2) atoms. N(1) is bonded in a distorted water-like geometry to three equivalent Li(1), one H(1), and one H(2) atom. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to two equivalent Li(1) and one N(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one N(1) atom.

LiNH2 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one H(1), and two equivalent H(2) atoms. There are a spread of Li(1)-N(1) bond distances ranging from 2.02-2.14 Å. The Li(1)-H(1) bond length is 2.28 Å. There is one shorter (2.00 Å) and one longer (2.05 Å) Li(1)-H(2) bond length. N(1) is bonded in a distorted water-like geometry to three equivalent Li(1), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 1.03 Å. The N(1)-H(2) bond length is 1.03 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to two equivalent Li(1) and one N(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one N(1) atom.

[CIF] data_LiH2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.410 _cell_length_b 5.812 _cell_length_c 6.525 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH2N _chemical_formula_sum 'Li4 H8 N4' _cell_volume 129.317 _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 0.852 0.357 0.951 1.0 Li Li1 1 0.148 0.857 0.049 1.0 Li Li2 1 0.352 0.857 0.549 1.0 Li Li3 1 0.648 0.357 0.451 1.0 H H4 1 0.812 0.682 0.756 1.0 H H5 1 0.188 0.182 0.244 1.0 H H6 1 0.312 0.182 0.744 1.0 H H7 1 0.688 0.682 0.256 1.0 H H8 1 0.935 0.050 0.417 1.0 H H9 1 0.065 0.550 0.583 1.0 H H10 1 0.435 0.550 0.083 1.0 H H11 1 0.565 0.050 0.917 1.0 N N12 1 0.830 0.660 0.599 1.0 N N13 1 0.170 0.160 0.401 1.0 N N14 1 0.330 0.160 0.901 1.0 N N15 1 0.670 0.660 0.099 1.0 [/CIF]

CeSe2

I2_12_12_1

orthorhombic

CeSe2 crystallizes in the orthorhombic I2_12_12_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing CeSe4 tetrahedra. In the second Ce site, Ce(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form corner-sharing CeSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a bent 120 degrees geometry to one Ce(1) and one Ce(2) atom. In the second Se site, Se(2) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to two equivalent Ce(2) atoms.

CeSe2 crystallizes in the orthorhombic I2_12_12_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing CeSe4 tetrahedra. Both Ce(1)-Se(1) bond lengths are 2.74 Å. Both Ce(1)-Se(2) bond lengths are 2.74 Å. In the second Ce site, Ce(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form corner-sharing CeSe4 tetrahedra. Both Ce(2)-Se(1) bond lengths are 2.73 Å. Both Ce(2)-Se(3) bond lengths are 2.74 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a bent 120 degrees geometry to one Ce(1) and one Ce(2) atom. In the second Se site, Se(2) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to two equivalent Ce(2) atoms.

[CIF] data_CeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.870 _cell_length_b 13.870 _cell_length_c 13.870 _cell_angle_alpha 151.203 _cell_angle_beta 148.445 _cell_angle_gamma 43.242 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce4 Se8' _cell_volume 670.887 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.939 0.689 0.250 1.0 Ce Ce1 1 0.561 0.811 0.750 1.0 Ce Ce2 1 0.689 0.439 0.250 1.0 Ce Ce3 1 0.811 0.061 0.750 1.0 Se Se4 1 0.800 0.134 0.188 1.0 Se Se5 1 0.445 0.612 0.312 1.0 Se Se6 1 0.055 0.366 0.166 1.0 Se Se7 1 0.700 0.888 0.334 1.0 Se Se8 1 0.250 0.923 0.673 1.0 Se Se9 1 0.750 0.577 0.827 1.0 Se Se10 1 0.941 0.750 0.691 1.0 Se Se11 1 0.559 0.250 0.809 1.0 [/CIF]

GeH3Cl

Cmc2_1

orthorhombic

GeH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chlorogermane molecules. Ge(1) is bonded in a tetrahedral geometry to one H(2), two equivalent H(1), and one Cl(1) atom. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one Ge(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Ge(1) atom. Cl(1) is bonded in a single-bond geometry to one Ge(1) atom.

GeH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chlorogermane molecules. Ge(1) is bonded in a tetrahedral geometry to one H(2), two equivalent H(1), and one Cl(1) atom. The Ge(1)-H(2) bond length is 1.52 Å. Both Ge(1)-H(1) bond lengths are 1.51 Å. The Ge(1)-Cl(1) bond length is 2.21 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one Ge(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Ge(1) atom. Cl(1) is bonded in a single-bond geometry to one Ge(1) atom.

[CIF] data_GeH3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.586 _cell_length_b 4.586 _cell_length_c 8.357 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 104.826 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeH3Cl _chemical_formula_sum 'Ge2 H6 Cl2' _cell_volume 169.939 _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 Ge Ge0 1 0.559 0.559 0.951 1.0 Ge Ge1 1 0.441 0.441 0.451 1.0 H H2 1 0.210 0.560 0.542 1.0 H H3 1 0.790 0.440 0.042 1.0 H H4 1 0.440 0.790 0.042 1.0 H H5 1 0.560 0.210 0.542 1.0 H H6 1 0.683 0.683 0.369 1.0 H H7 1 0.317 0.317 0.869 1.0 Cl Cl8 1 0.818 0.818 0.752 1.0 Cl Cl9 1 0.182 0.182 0.252 1.0 [/CIF]

Fe2OF3

Cmcm

orthorhombic

Fe2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom.

Fe2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Fe(1)-O(1) bond length is 2.01 Å. The Fe(1)-F(3) bond length is 2.13 Å. Both Fe(1)-F(1) bond lengths are 2.13 Å. Both Fe(1)-F(2) bond lengths are 2.13 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. Both Fe(2)-O(1) bond lengths are 1.91 Å. Both Fe(2)-F(1) bond lengths are 2.03 Å. Both Fe(2)-F(3) bond lengths are 2.17 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both Fe(3)-O(1) bond lengths are 1.94 Å. Both Fe(3)-F(2) bond lengths are 2.03 Å. Both Fe(3)-F(3) bond lengths are 2.10 Å. O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom.

[CIF] data_Fe2OF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.840 _cell_length_b 4.840 _cell_length_c 12.448 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.943 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2OF3 _chemical_formula_sum 'Fe8 O4 F12' _cell_volume 291.381 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.978 0.978 0.625 1.0 Fe Fe1 1 0.978 0.978 0.875 1.0 Fe Fe2 1 0.022 0.022 0.125 1.0 Fe Fe3 1 0.022 0.022 0.375 1.0 Fe Fe4 1 0.475 0.475 0.250 1.0 Fe Fe5 1 0.525 0.525 0.750 1.0 Fe Fe6 1 0.500 0.500 0.500 1.0 Fe Fe7 1 0.500 0.500 0.000 1.0 O O8 1 0.320 0.320 0.122 1.0 O O9 1 0.320 0.320 0.378 1.0 O O10 1 0.680 0.680 0.622 1.0 O O11 1 0.680 0.680 0.878 1.0 F F12 1 0.785 0.204 0.750 1.0 F F13 1 0.792 0.208 0.000 1.0 F F14 1 0.796 0.215 0.250 1.0 F F15 1 0.792 0.208 0.500 1.0 F F16 1 0.295 0.295 0.627 1.0 F F17 1 0.295 0.295 0.873 1.0 F F18 1 0.705 0.705 0.127 1.0 F F19 1 0.705 0.705 0.373 1.0 F F20 1 0.208 0.792 0.000 1.0 F F21 1 0.215 0.796 0.250 1.0 F F22 1 0.204 0.785 0.750 1.0 F F23 1 0.208 0.792 0.500 1.0 [/CIF]

NaMnCPO7

P2_1/c

monoclinic

NaMnCPO7 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Mn(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 MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom.

NaMnCPO7 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Na(1)-O(1) bond length is 2.22 Å. The Na(1)-O(2) bond length is 2.47 Å. The Na(1)-O(3) bond length is 2.38 Å. The Na(1)-O(4) bond length is 2.49 Å. The Na(1)-O(5) bond length is 2.88 Å. The Na(1)-O(6) bond length is 2.73 Å. The Na(1)-O(7) bond length is 2.49 Å. Mn(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 MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Mn(1)-O(2) bond length is 2.00 Å. The Mn(1)-O(3) bond length is 1.98 Å. The Mn(1)-O(4) bond length is 1.93 Å. The Mn(1)-O(5) bond length is 1.91 Å. The Mn(1)-O(6) bond length is 1.95 Å. The Mn(1)-O(7) bond length is 1.98 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.33 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. The P(1)-O(4) 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 1.56 Å. The P(1)-O(7) bond length is 1.53 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 Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom.

[CIF] data_NaMnPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.244 _cell_length_b 10.301 _cell_length_c 10.439 _cell_angle_alpha 61.548 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMnPCO7 _chemical_formula_sum 'Na4 Mn4 P4 C4 O28' _cell_volume 590.268 _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 0.970 0.759 0.994 1.0 Na Na1 1 0.530 0.759 0.494 1.0 Na Na2 1 0.030 0.241 0.006 1.0 Na Na3 1 0.470 0.241 0.506 1.0 Mn Mn4 1 0.252 0.658 0.812 1.0 Mn Mn5 1 0.248 0.658 0.312 1.0 Mn Mn6 1 0.748 0.342 0.188 1.0 Mn Mn7 1 0.752 0.342 0.688 1.0 P P8 1 0.750 0.567 0.826 1.0 P P9 1 0.750 0.567 0.326 1.0 P P10 1 0.250 0.433 0.174 1.0 P P11 1 0.250 0.433 0.674 1.0 C C12 1 0.241 0.923 0.653 1.0 C C13 1 0.259 0.923 0.153 1.0 C C14 1 0.759 0.077 0.347 1.0 C C15 1 0.741 0.077 0.847 1.0 O O16 1 0.763 0.943 0.429 1.0 O O17 1 0.737 0.943 0.929 1.0 O O18 1 0.240 0.859 0.797 1.0 O O19 1 0.260 0.859 0.297 1.0 O O20 1 0.249 0.821 0.609 1.0 O O21 1 0.251 0.821 0.109 1.0 O O22 1 0.943 0.667 0.813 1.0 O O23 1 0.558 0.672 0.800 1.0 O O24 1 0.942 0.672 0.300 1.0 O O25 1 0.557 0.667 0.313 1.0 O O26 1 0.749 0.524 0.201 1.0 O O27 1 0.251 0.574 0.027 1.0 O O28 1 0.751 0.524 0.701 1.0 O O29 1 0.249 0.574 0.527 1.0 O O30 1 0.749 0.426 0.973 1.0 O O31 1 0.251 0.476 0.799 1.0 O O32 1 0.751 0.426 0.473 1.0 O O33 1 0.249 0.476 0.299 1.0 O O34 1 0.442 0.328 0.200 1.0 O O35 1 0.057 0.333 0.187 1.0 O O36 1 0.443 0.333 0.687 1.0 O O37 1 0.058 0.328 0.700 1.0 O O38 1 0.751 0.179 0.391 1.0 O O39 1 0.749 0.179 0.891 1.0 O O40 1 0.760 0.141 0.203 1.0 O O41 1 0.740 0.141 0.703 1.0 O O42 1 0.237 0.057 0.571 1.0 O O43 1 0.263 0.057 0.071 1.0 [/CIF]

CsBrF4

Immm

orthorhombic

CsBrF4 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent F(1), four equivalent F(3), and six equivalent F(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. In the second Br site, Br(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1) and one Br(2) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Br(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Br(2) atom.

CsBrF4 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent F(1), four equivalent F(3), and six equivalent F(2) atoms. Both Cs(1)-F(1) bond lengths are 3.07 Å. There are two shorter (3.16 Å) and two longer (3.52 Å) Cs(1)-F(3) bond lengths. There are two shorter (2.98 Å) and four longer (3.31 Å) Cs(1)-F(2) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. All Br(1)-F(2) bond lengths are 1.92 Å. In the second Br site, Br(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Both Br(2)-F(1) bond lengths are 1.91 Å. Both Br(2)-F(3) bond lengths are 1.93 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1) and one Br(2) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Br(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Br(2) atom.

[CIF] data_CsBrF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.558 _cell_length_b 7.558 _cell_length_c 7.558 _cell_angle_alpha 137.347 _cell_angle_beta 125.748 _cell_angle_gamma 71.355 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBrF4 _chemical_formula_sum 'Cs2 Br2 F8' _cell_volume 232.618 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.717 0.717 0.000 1.0 Cs Cs1 1 0.283 0.283 0.000 1.0 Br Br2 1 0.500 0.000 0.500 1.0 Br Br3 1 0.000 0.500 0.500 1.0 F F4 1 0.277 0.500 0.777 1.0 F F5 1 0.723 0.500 0.223 1.0 F F6 1 0.805 0.112 0.693 1.0 F F7 1 0.195 0.888 0.307 1.0 F F8 1 0.581 0.888 0.693 1.0 F F9 1 0.419 0.112 0.307 1.0 F F10 1 0.843 0.343 0.500 1.0 F F11 1 0.157 0.657 0.500 1.0 [/CIF]

NaSrLaWO6

F-43m

cubic

NaSrLaWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form distorted NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. La(1) is bonded to six equivalent O(1) atoms to form LaO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent La(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one La(1), and one W(1) atom.

NaSrLaWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form distorted NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Na(1)-O(1) bond lengths are 3.05 Å. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 3.05 Å. La(1) is bonded to six equivalent O(1) atoms to form LaO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All La(1)-O(1) bond lengths are 2.35 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent La(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 1.95 Å. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one La(1), and one W(1) atom.

[CIF] data_NaSrLaWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.077 _cell_length_b 6.077 _cell_length_c 6.077 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrLaWO6 _chemical_formula_sum 'Na1 Sr1 La1 W1 O6' _cell_volume 158.702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 La La2 1 0.000 0.000 0.000 1.0 W W3 1 0.500 0.500 0.500 1.0 O O4 1 0.727 0.273 0.273 1.0 O O5 1 0.273 0.727 0.727 1.0 O O6 1 0.727 0.273 0.727 1.0 O O7 1 0.273 0.727 0.273 1.0 O O8 1 0.727 0.727 0.273 1.0 O O9 1 0.273 0.273 0.727 1.0 [/CIF]

MgSiP2

Fm-3m

cubic

MgSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent P(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to eight equivalent P(1) atoms. P(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Si(1) atoms.

MgSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent P(1) atoms. All Mg(1)-P(1) bond lengths are 2.75 Å. Si(1) is bonded in a distorted body-centered cubic geometry to eight equivalent P(1) atoms. All Si(1)-P(1) bond lengths are 2.75 Å. P(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Si(1) atoms.

[CIF] data_MgSiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.498 _cell_length_b 4.498 _cell_length_c 4.498 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiP2 _chemical_formula_sum 'Mg1 Si1 P2' _cell_volume 64.345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.500 0.500 0.500 1.0 P P2 1 0.750 0.750 0.750 1.0 P P3 1 0.250 0.250 0.250 1.0 [/CIF]

Rb2NaFe(CN)6

P2_1/c

monoclinic

Rb2NaFe(CN)6 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Na(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1), one Na(1), and one C(1) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Rb(1), one Na(1), and one C(2) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Rb(1), one Na(1), and one C(3) atom.

Rb2NaFe(CN)6 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. The Rb(1)-N(2) bond length is 3.22 Å. There is one shorter (3.12 Å) and one longer (3.25 Å) Rb(1)-N(1) bond length. There is one shorter (3.06 Å) and one longer (3.44 Å) Rb(1)-N(3) bond length. Na(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both Na(1)-N(1) bond lengths are 2.52 Å. Both Na(1)-N(2) bond lengths are 2.55 Å. Both Na(1)-N(3) bond lengths are 2.56 Å. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. Both Fe(1)-C(1) bond lengths are 1.91 Å. Both Fe(1)-C(2) bond lengths are 1.91 Å. Both Fe(1)-C(3) bond lengths are 1.91 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. The C(1)-N(1) bond length is 1.18 Å. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. The C(2)-N(2) bond length is 1.18 Å. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. The C(3)-N(3) bond length is 1.18 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1), one Na(1), and one C(1) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Rb(1), one Na(1), and one C(2) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Rb(1), one Na(1), and one C(3) atom.

[CIF] data_Rb2NaFe(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.785 _cell_length_b 7.322 _cell_length_c 12.878 _cell_angle_alpha 55.776 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaFe(CN)6 _chemical_formula_sum 'Rb4 Na2 Fe2 C12 N12' _cell_volume 606.973 _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 0.929 0.728 0.750 1.0 Rb Rb1 1 0.429 0.272 0.750 1.0 Rb Rb2 1 0.071 0.272 0.250 1.0 Rb Rb3 1 0.571 0.728 0.250 1.0 Na Na4 1 0.000 0.500 0.500 1.0 Na Na5 1 0.500 0.500 0.000 1.0 Fe Fe6 1 0.000 0.000 0.000 1.0 Fe Fe7 1 0.500 0.000 0.500 1.0 C C8 1 0.019 0.101 0.828 1.0 C C9 1 0.519 0.899 0.672 1.0 C C10 1 0.981 0.899 0.172 1.0 C C11 1 0.481 0.101 0.328 1.0 C C12 1 0.133 0.246 0.968 1.0 C C13 1 0.633 0.754 0.532 1.0 C C14 1 0.867 0.754 0.032 1.0 C C15 1 0.367 0.246 0.468 1.0 C C16 1 0.205 0.830 0.039 1.0 C C17 1 0.705 0.170 0.461 1.0 C C18 1 0.795 0.170 0.961 1.0 C C19 1 0.295 0.830 0.539 1.0 N N20 1 0.034 0.165 0.721 1.0 N N21 1 0.534 0.835 0.779 1.0 N N22 1 0.966 0.835 0.279 1.0 N N23 1 0.466 0.165 0.221 1.0 N N24 1 0.216 0.398 0.947 1.0 N N25 1 0.716 0.602 0.553 1.0 N N26 1 0.784 0.602 0.053 1.0 N N27 1 0.284 0.398 0.447 1.0 N N28 1 0.331 0.723 0.064 1.0 N N29 1 0.831 0.277 0.436 1.0 N N30 1 0.669 0.277 0.936 1.0 N N31 1 0.169 0.723 0.564 1.0 [/CIF]

MgFe12(OF)12

Pm

monoclinic

MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(2), one F(2), one F(9), and two equivalent F(12) atoms. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 45-65°. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the twelfth Fe site, Fe(12) is bonded in a 6-coordinate geometry to one O(7), two equivalent O(11), one F(6), and two equivalent F(9) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded to one Mg(1), one Fe(9), and two equivalent Fe(12) atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(10) atoms. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms.

MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(2), one F(2), one F(9), and two equivalent F(12) atoms. The Mg(1)-O(11) bond length is 2.07 Å. Both Mg(1)-O(2) bond lengths are 2.24 Å. The Mg(1)-F(2) bond length is 2.48 Å. The Mg(1)-F(9) bond length is 2.02 Å. Both Mg(1)-F(12) bond lengths are 2.15 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-56°. The Fe(1)-O(3) bond length is 1.96 Å. Both Fe(1)-O(12) bond lengths are 1.93 Å. Both Fe(1)-O(2) bond lengths are 2.37 Å. The Fe(1)-F(9) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Fe(2)-O(4) bond length is 1.97 Å. Both Fe(2)-O(1) bond lengths are 1.94 Å. The Fe(2)-F(8) bond length is 2.13 Å. Both Fe(2)-F(11) bond lengths are 2.15 Å. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Fe(3)-F(10) bond length is 2.00 Å. The Fe(3)-F(2) bond length is 2.09 Å. Both Fe(3)-F(1) bond lengths are 2.05 Å. Both Fe(3)-F(12) bond lengths are 2.24 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Fe(4)-O(1) bond length is 1.97 Å. Both Fe(4)-O(3) bond lengths are 1.95 Å. The Fe(4)-F(5) bond length is 2.07 Å. Both Fe(4)-F(3) bond lengths are 2.15 Å. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Fe(5)-O(6) bond length is 1.94 Å. Both Fe(5)-O(4) bond lengths are 1.95 Å. The Fe(5)-F(1) bond length is 2.16 Å. Both Fe(5)-F(4) bond lengths are 2.14 Å. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), and two equivalent F(2) atoms to form distorted FeO3F2 square pyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 45-65°. The Fe(6)-O(2) bond length is 1.91 Å. Both Fe(6)-O(5) bond lengths are 1.88 Å. Both Fe(6)-F(2) bond lengths are 2.23 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Fe(7)-O(10) bond length is 1.96 Å. Both Fe(7)-O(6) bond lengths are 1.95 Å. The Fe(7)-F(3) bond length is 2.10 Å. Both Fe(7)-F(7) bond lengths are 2.11 Å. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(10)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F2 square pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Fe(8)-O(5) bond length is 2.05 Å. The Fe(8)-O(9) bond length is 1.98 Å. Both Fe(8)-O(7) bond lengths are 1.93 Å. Both Fe(8)-F(5) bond lengths are 2.17 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Fe(9)-O(11) bond length is 1.96 Å. Both Fe(9)-O(8) bond lengths are 1.96 Å. The Fe(9)-F(4) bond length is 2.15 Å. Both Fe(9)-F(6) bond lengths are 2.12 Å. In the tenth Fe site, Fe(10) is bonded to one O(12), two equivalent O(9), one F(7), and two equivalent F(8) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(10)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Fe(10)-O(12) bond length is 1.96 Å. Both Fe(10)-O(9) bond lengths are 1.92 Å. The Fe(10)-F(7) bond length is 2.18 Å. Both Fe(10)-F(8) bond lengths are 2.17 Å. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The Fe(11)-O(8) bond length is 1.93 Å. Both Fe(11)-O(10) bond lengths are 1.92 Å. The Fe(11)-F(11) bond length is 2.13 Å. Both Fe(11)-F(10) bond lengths are 2.19 Å. In the twelfth Fe site, Fe(12) is bonded in a 6-coordinate geometry to one O(7), two equivalent O(11), one F(6), and two equivalent F(9) atoms. The Fe(12)-O(7) bond length is 1.96 Å. Both Fe(12)-O(11) bond lengths are 2.04 Å. The Fe(12)-F(6) bond length is 2.30 Å. Both Fe(12)-F(9) bond lengths are 2.45 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(12) and two equivalent Fe(8) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded to one Mg(1), one Fe(9), and two equivalent Fe(12) atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(10) and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(12) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(10) and two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(10) atoms. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(3) atoms.

[CIF] data_MgFe12(OF)12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.658 _cell_length_b 14.679 _cell_length_c 3.107 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 95.645 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe12(OF)12 _chemical_formula_sum 'Mg1 Fe12 O12 F12' _cell_volume 438.292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.905 0.817 0.000 1.0 Fe Fe1 1 0.955 0.022 0.000 1.0 Fe Fe2 1 0.029 0.327 0.000 1.0 Fe Fe3 1 0.049 0.644 0.000 1.0 Fe Fe4 1 0.213 0.162 0.500 1.0 Fe Fe5 1 0.278 0.478 0.500 1.0 Fe Fe6 1 0.201 0.884 0.500 1.0 Fe Fe7 1 0.500 0.338 0.000 1.0 Fe Fe8 1 0.479 0.011 0.000 1.0 Fe Fe9 1 0.578 0.645 0.000 1.0 Fe Fe10 1 0.732 0.159 0.500 1.0 Fe Fe11 1 0.756 0.479 0.500 1.0 Fe Fe12 1 0.635 0.835 0.500 1.0 O O13 1 0.097 0.265 0.500 1.0 O O14 1 0.011 0.909 0.500 1.0 O O15 1 0.136 0.095 0.000 1.0 O O16 1 0.170 0.434 0.000 1.0 O O17 1 0.291 0.931 0.000 1.0 O O18 1 0.418 0.392 0.500 1.0 O O19 1 0.535 0.945 0.500 1.0 O O20 1 0.650 0.584 0.500 1.0 O O21 1 0.633 0.110 0.000 1.0 O O22 1 0.676 0.417 0.000 1.0 O O23 1 0.700 0.760 0.000 1.0 O O24 1 0.885 0.081 0.500 1.0 F F25 1 0.162 0.597 0.500 1.0 F F26 1 0.148 0.777 0.000 1.0 F F27 1 0.337 0.232 0.000 1.0 F F28 1 0.388 0.555 0.000 1.0 F F29 1 0.382 0.086 0.500 1.0 F F30 1 0.474 0.709 0.500 1.0 F F31 1 0.587 0.264 0.500 1.0 F F32 1 0.838 0.242 0.000 1.0 F F33 1 0.790 0.925 0.000 1.0 F F34 1 0.888 0.546 0.000 1.0 F F35 1 0.923 0.394 0.500 1.0 F F36 1 0.940 0.721 0.500 1.0 [/CIF]

NdLuO3

Pnma

orthorhombic

NdLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Lu(1) and three equivalent Nd(1) atoms. In the second O site, O(2) is bonded to two equivalent Lu(1) and two equivalent Nd(1) atoms to form distorted corner-sharing ONd2Lu2 trigonal pyramids.

NdLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. Both Lu(1)-O(2) bond lengths are 2.22 Å. There are two shorter (2.19 Å) and two longer (2.21 Å) Lu(1)-O(1) bond lengths. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There is one shorter (2.33 Å) and one longer (2.47 Å) Nd(1)-O(2) bond length. There are a spread of Nd(1)-O(1) bond distances ranging from 2.35-2.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Lu(1) and three equivalent Nd(1) atoms. In the second O site, O(2) is bonded to two equivalent Lu(1) and two equivalent Nd(1) atoms to form distorted corner-sharing ONd2Lu2 trigonal pyramids.

[CIF] data_NdLuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.732 _cell_length_b 5.980 _cell_length_c 8.327 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdLuO3 _chemical_formula_sum 'Nd4 Lu4 O12' _cell_volume 285.396 _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 Nd Nd0 1 0.014 0.445 0.250 1.0 Nd Nd1 1 0.986 0.555 0.750 1.0 Nd Nd2 1 0.514 0.055 0.750 1.0 Nd Nd3 1 0.486 0.945 0.250 1.0 Lu Lu4 1 0.000 0.000 0.000 1.0 Lu Lu5 1 0.500 0.500 0.000 1.0 Lu Lu6 1 0.000 0.000 0.500 1.0 Lu Lu7 1 0.500 0.500 0.500 1.0 O O8 1 0.311 0.191 0.065 1.0 O O9 1 0.689 0.809 0.935 1.0 O O10 1 0.811 0.309 0.935 1.0 O O11 1 0.689 0.809 0.565 1.0 O O12 1 0.189 0.691 0.065 1.0 O O13 1 0.311 0.191 0.435 1.0 O O14 1 0.189 0.691 0.435 1.0 O O15 1 0.811 0.309 0.565 1.0 O O16 1 0.624 0.554 0.250 1.0 O O17 1 0.376 0.446 0.750 1.0 O O18 1 0.124 0.946 0.750 1.0 O O19 1 0.876 0.054 0.250 1.0 [/CIF]

Be13Tm

Fm-3c

cubic

Be13Tm crystallizes in the cubic Fm-3c space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to twelve equivalent Be(2) atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. In the second Be site, Be(2) is bonded to one Be(1), nine equivalent Be(2), and two equivalent Tm(1) atoms to form distorted BeTm2Be10 cuboctahedra that share a cornercorner with one Be(1)Be12 cuboctahedra, corners with twenty-seven equivalent Be(2)Tm2Be10 cuboctahedra, edges with eight equivalent Be(2)Tm2Be10 cuboctahedra, faces with two equivalent Be(1)Be12 cuboctahedra, and faces with twenty-three equivalent Be(2)Tm2Be10 cuboctahedra. Tm(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(2) atoms.

Be13Tm crystallizes in the cubic Fm-3c space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to twelve equivalent Be(2) atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be(1)-Be(2) bond lengths are 2.13 Å. In the second Be site, Be(2) is bonded to one Be(1), nine equivalent Be(2), and two equivalent Tm(1) atoms to form distorted BeTm2Be10 cuboctahedra that share a cornercorner with one Be(1)Be12 cuboctahedra, corners with twenty-seven equivalent Be(2)Tm2Be10 cuboctahedra, edges with eight equivalent Be(2)Tm2Be10 cuboctahedra, faces with two equivalent Be(1)Be12 cuboctahedra, and faces with twenty-three equivalent Be(2)Tm2Be10 cuboctahedra. There are eight shorter (2.22 Å) and one longer (2.32 Å) Be(2)-Be(2) bond length. Both Be(2)-Tm(1) bond lengths are 2.98 Å. Tm(1) is bonded in a 24-coordinate geometry to twenty-four equivalent Be(2) atoms.

[CIF] data_TmBe13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.179 _cell_length_b 7.179 _cell_length_c 7.179 _cell_angle_alpha 59.995 _cell_angle_beta 59.995 _cell_angle_gamma 59.995 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmBe13 _chemical_formula_sum 'Tm2 Be26' _cell_volume 261.561 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.750 0.750 0.750 1.0 Tm Tm1 1 0.250 0.250 0.250 1.0 Be Be2 1 0.500 0.500 0.500 1.0 Be Be3 1 0.000 0.000 0.000 1.0 Be Be4 1 0.790 0.438 0.210 1.0 Be Be5 1 0.210 0.562 0.790 1.0 Be Be6 1 0.562 0.210 0.438 1.0 Be Be7 1 0.438 0.790 0.562 1.0 Be Be8 1 0.290 0.062 0.710 1.0 Be Be9 1 0.710 0.938 0.290 1.0 Be Be10 1 0.938 0.710 0.062 1.0 Be Be11 1 0.062 0.290 0.938 1.0 Be Be12 1 0.438 0.210 0.790 1.0 Be Be13 1 0.562 0.790 0.210 1.0 Be Be14 1 0.210 0.438 0.562 1.0 Be Be15 1 0.790 0.562 0.438 1.0 Be Be16 1 0.062 0.710 0.290 1.0 Be Be17 1 0.938 0.290 0.710 1.0 Be Be18 1 0.710 0.062 0.938 1.0 Be Be19 1 0.290 0.938 0.062 1.0 Be Be20 1 0.210 0.790 0.438 1.0 Be Be21 1 0.790 0.210 0.562 1.0 Be Be22 1 0.438 0.562 0.210 1.0 Be Be23 1 0.562 0.438 0.790 1.0 Be Be24 1 0.710 0.290 0.062 1.0 Be Be25 1 0.290 0.710 0.938 1.0 Be Be26 1 0.062 0.938 0.710 1.0 Be Be27 1 0.938 0.062 0.290 1.0 [/CIF]

Sm3Nd

P6_3/mmc

hexagonal

Sm3Nd is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Sm(1) is bonded to eight equivalent Sm(1) and four equivalent Nd(1) atoms to form SmNd4Sm8 cuboctahedra that share corners with four equivalent Nd(1)Sm12 cuboctahedra, corners with fourteen equivalent Sm(1)Nd4Sm8 cuboctahedra, edges with six equivalent Nd(1)Sm12 cuboctahedra, edges with twelve equivalent Sm(1)Nd4Sm8 cuboctahedra, faces with four equivalent Nd(1)Sm12 cuboctahedra, and faces with sixteen equivalent Sm(1)Nd4Sm8 cuboctahedra. Nd(1) is bonded to twelve equivalent Sm(1) atoms to form NdSm12 cuboctahedra that share corners with six equivalent Nd(1)Sm12 cuboctahedra, corners with twelve equivalent Sm(1)Nd4Sm8 cuboctahedra, edges with eighteen equivalent Sm(1)Nd4Sm8 cuboctahedra, faces with eight equivalent Nd(1)Sm12 cuboctahedra, and faces with twelve equivalent Sm(1)Nd4Sm8 cuboctahedra.

Sm3Nd is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Sm(1) is bonded to eight equivalent Sm(1) and four equivalent Nd(1) atoms to form SmNd4Sm8 cuboctahedra that share corners with four equivalent Nd(1)Sm12 cuboctahedra, corners with fourteen equivalent Sm(1)Nd4Sm8 cuboctahedra, edges with six equivalent Nd(1)Sm12 cuboctahedra, edges with twelve equivalent Sm(1)Nd4Sm8 cuboctahedra, faces with four equivalent Nd(1)Sm12 cuboctahedra, and faces with sixteen equivalent Sm(1)Nd4Sm8 cuboctahedra. There are a spread of Sm(1)-Sm(1) bond distances ranging from 3.61-3.72 Å. There are two shorter (3.61 Å) and two longer (3.72 Å) Sm(1)-Nd(1) bond lengths. Nd(1) is bonded to twelve equivalent Sm(1) atoms to form NdSm12 cuboctahedra that share corners with six equivalent Nd(1)Sm12 cuboctahedra, corners with twelve equivalent Sm(1)Nd4Sm8 cuboctahedra, edges with eighteen equivalent Sm(1)Nd4Sm8 cuboctahedra, faces with eight equivalent Nd(1)Sm12 cuboctahedra, and faces with twelve equivalent Sm(1)Nd4Sm8 cuboctahedra.

[CIF] data_NdSm3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.430 _cell_length_b 7.430 _cell_length_c 5.819 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSm3 _chemical_formula_sum 'Nd2 Sm6' _cell_volume 278.210 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.667 0.333 0.250 1.0 Nd Nd1 1 0.333 0.667 0.750 1.0 Sm Sm2 1 0.167 0.833 0.250 1.0 Sm Sm3 1 0.667 0.833 0.250 1.0 Sm Sm4 1 0.167 0.333 0.250 1.0 Sm Sm5 1 0.833 0.167 0.750 1.0 Sm Sm6 1 0.333 0.167 0.750 1.0 Sm Sm7 1 0.833 0.667 0.750 1.0 [/CIF]

Cs3Li2Fe(MoO4)4

I-42d

tetragonal

Cs3Li2Fe(MoO4)4 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with four equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Cs(2)O12 cuboctahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. In the second Cs site, Cs(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with eight equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Li(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with two equivalent Cs(1)O12 cuboctahedra, and edges with two equivalent Cs(2)O12 cuboctahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share a cornercorner with one Cs(2)O12 cuboctahedra, corners with two equivalent Cs(1)O12 cuboctahedra, a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Cs(2)O12 cuboctahedra, and edges with two equivalent Cs(1)O12 cuboctahedra. Fe(1) is bonded to four equivalent O(4) atoms to form FeO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with four equivalent Cs(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom.

Cs3Li2Fe(MoO4)4 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with four equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Cs(2)O12 cuboctahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. Both Cs(1)-O(1) bond lengths are 3.40 Å. Both Cs(1)-O(2) bond lengths are 3.33 Å. There are two shorter (3.34 Å) and two longer (3.54 Å) Cs(1)-O(3) bond lengths. There are two shorter (3.42 Å) and two longer (3.44 Å) Cs(1)-O(4) bond lengths. In the second Cs site, Cs(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with eight equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Li(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. All Cs(2)-O(1) bond lengths are 3.40 Å. All Cs(2)-O(2) bond lengths are 3.43 Å. All Cs(2)-O(3) bond lengths are 3.45 Å. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with two equivalent Cs(1)O12 cuboctahedra, and edges with two equivalent Cs(2)O12 cuboctahedra. Both Li(1)-O(1) bond lengths are 1.99 Å. Both Li(1)-O(2) bond lengths are 1.99 Å. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share a cornercorner with one Cs(2)O12 cuboctahedra, corners with two equivalent Cs(1)O12 cuboctahedra, a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Cs(2)O12 cuboctahedra, and edges with two equivalent Cs(1)O12 cuboctahedra. The Mo(1)-O(1) bond length is 1.78 Å. The Mo(1)-O(2) bond length is 1.78 Å. The Mo(1)-O(3) bond length is 1.76 Å. The Mo(1)-O(4) bond length is 1.89 Å. Fe(1) is bonded to four equivalent O(4) atoms to form FeO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with four equivalent Cs(1)O12 cuboctahedra. All Fe(1)-O(4) bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom.

[CIF] data_Cs3Li2Fe(MoO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.850 _cell_length_b 10.850 _cell_length_c 10.850 _cell_angle_alpha 109.533 _cell_angle_beta 109.533 _cell_angle_gamma 109.348 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Li2Fe(MoO4)4 _chemical_formula_sum 'Cs6 Li4 Fe2 Mo8 O32' _cell_volume 983.330 _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 0.375 0.761 0.886 1.0 Cs Cs1 1 0.875 0.489 0.114 1.0 Cs Cs2 1 0.239 0.125 0.614 1.0 Cs Cs3 1 0.511 0.625 0.386 1.0 Cs Cs4 1 0.000 0.000 0.000 1.0 Cs Cs5 1 0.750 0.250 0.500 1.0 Li Li6 1 0.375 0.249 0.374 1.0 Li Li7 1 0.875 0.001 0.626 1.0 Li Li8 1 0.751 0.125 0.126 1.0 Li Li9 1 0.999 0.625 0.874 1.0 Fe Fe10 1 0.500 0.500 0.000 1.0 Fe Fe11 1 0.250 0.750 0.500 1.0 Mo Mo12 1 0.126 0.378 0.447 1.0 Mo Mo13 1 0.931 0.679 0.553 1.0 Mo Mo14 1 0.622 0.069 0.748 1.0 Mo Mo15 1 0.819 0.872 0.248 1.0 Mo Mo16 1 0.321 0.874 0.252 1.0 Mo Mo17 1 0.624 0.571 0.752 1.0 Mo Mo18 1 0.429 0.181 0.053 1.0 Mo Mo19 1 0.128 0.376 0.947 1.0 O O20 1 0.377 0.247 0.191 1.0 O O21 1 0.057 0.186 0.809 1.0 O O22 1 0.753 0.943 0.129 1.0 O O23 1 0.693 0.003 0.629 1.0 O O24 1 0.814 0.623 0.871 1.0 O O25 1 0.373 0.064 0.371 1.0 O O26 1 0.936 0.307 0.309 1.0 O O27 1 0.997 0.627 0.691 1.0 O O28 1 0.197 0.260 0.378 1.0 O O29 1 0.881 0.818 0.622 1.0 O O30 1 0.740 0.119 0.937 1.0 O O31 1 0.869 0.990 0.437 1.0 O O32 1 0.182 0.803 0.063 1.0 O O33 1 0.553 0.432 0.563 1.0 O O34 1 0.568 0.131 0.122 1.0 O O35 1 0.010 0.447 0.878 1.0 O O36 1 0.767 0.518 0.393 1.0 O O37 1 0.126 0.374 0.607 1.0 O O38 1 0.482 0.874 0.248 1.0 O O39 1 0.624 0.732 0.748 1.0 O O40 1 0.626 0.233 0.752 1.0 O O41 1 0.983 0.876 0.252 1.0 O O42 1 0.124 0.376 0.107 1.0 O O43 1 0.268 0.017 0.893 1.0 O O44 1 0.252 0.579 0.505 1.0 O O45 1 0.074 0.747 0.495 1.0 O O46 1 0.421 0.926 0.673 1.0 O O47 1 0.676 0.671 0.173 1.0 O O48 1 0.253 0.748 0.327 1.0 O O49 1 0.498 0.503 0.827 1.0 O O50 1 0.497 0.324 0.995 1.0 O O51 1 0.329 0.502 0.005 1.0 [/CIF]

MgNiSb

F-43m

cubic

MgNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1) and six equivalent Sb(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a 10-coordinate geometry to six equivalent Mg(1) and four equivalent Ni(1) atoms.

MgNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Ni(1) and six equivalent Sb(1) atoms. All Mg(1)-Ni(1) bond lengths are 2.61 Å. All Mg(1)-Sb(1) bond lengths are 3.02 Å. Ni(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Sb(1) atoms. All Ni(1)-Sb(1) bond lengths are 2.61 Å. Sb(1) is bonded in a 10-coordinate geometry to six equivalent Mg(1) and four equivalent Ni(1) atoms.

[CIF] data_MgNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.267 _cell_length_b 4.267 _cell_length_c 4.267 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNiSb _chemical_formula_sum 'Mg1 Ni1 Sb1' _cell_volume 54.923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.500 1.0 Ni Ni1 1 0.250 0.250 0.250 1.0 Sb Sb2 1 0.000 0.000 0.000 1.0 [/CIF]

SrPH3O4

P2_1/c

monoclinic

SrPH3O4 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), two equivalent O(3), and three equivalent O(1) atoms. P(1) is bonded in a distorted tetrahedral geometry to one H(1), one O(1), one O(3), and one O(4) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Sr(1), one H(2), and one H(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(1), one P(1), and one H(2) atom.

SrPH3O4 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), two equivalent O(3), and three equivalent O(1) atoms. The Sr(1)-O(2) bond length is 2.58 Å. The Sr(1)-O(4) bond length is 2.51 Å. There is one shorter (2.58 Å) and one longer (2.65 Å) Sr(1)-O(3) bond length. There are a spread of Sr(1)-O(1) bond distances ranging from 2.59-2.73 Å. P(1) is bonded in a distorted tetrahedral geometry to one H(1), one O(1), one O(3), and one O(4) atom. The P(1)-H(1) bond length is 1.41 Å. The P(1)-O(1) 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 1.53 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(4) atom. The H(2)-O(2) bond length is 1.00 Å. The H(2)-O(4) bond length is 1.74 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. The H(3)-O(2) bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Sr(1) and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Sr(1), one H(2), and one H(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(1), one P(1), and one H(2) atom.

[CIF] data_SrPH3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.158 _cell_length_b 7.688 _cell_length_c 8.240 _cell_angle_alpha 71.525 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPH3O4 _chemical_formula_sum 'Sr4 P4 H12 O16' _cell_volume 430.119 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.360 0.626 0.654 1.0 Sr Sr1 1 0.860 0.374 0.846 1.0 Sr Sr2 1 0.640 0.374 0.346 1.0 Sr Sr3 1 0.140 0.626 0.154 1.0 P P4 1 0.349 0.272 0.005 1.0 P P5 1 0.849 0.728 0.495 1.0 P P6 1 0.651 0.728 0.995 1.0 P P7 1 0.151 0.272 0.505 1.0 H H8 1 0.261 0.111 0.996 1.0 H H9 1 0.761 0.889 0.504 1.0 H H10 1 0.739 0.889 0.004 1.0 H H11 1 0.239 0.111 0.496 1.0 H H12 1 0.394 0.996 0.298 1.0 H H13 1 0.894 0.004 0.202 1.0 H H14 1 0.606 0.004 0.702 1.0 H H15 1 0.106 0.996 0.798 1.0 H H16 1 0.547 0.192 0.728 1.0 H H17 1 0.047 0.808 0.772 1.0 H H18 1 0.453 0.808 0.272 1.0 H H19 1 0.953 0.192 0.228 1.0 O O20 1 0.200 0.427 0.958 1.0 O O21 1 0.116 0.860 0.851 1.0 O O22 1 0.884 0.140 0.149 1.0 O O23 1 0.384 0.860 0.351 1.0 O O24 1 0.997 0.321 0.366 1.0 O O25 1 0.497 0.679 0.134 1.0 O O26 1 0.003 0.679 0.634 1.0 O O27 1 0.503 0.321 0.866 1.0 O O28 1 0.078 0.228 0.688 1.0 O O29 1 0.578 0.772 0.812 1.0 O O30 1 0.922 0.772 0.312 1.0 O O31 1 0.422 0.228 0.188 1.0 O O32 1 0.800 0.573 0.042 1.0 O O33 1 0.300 0.427 0.458 1.0 O O34 1 0.616 0.140 0.649 1.0 O O35 1 0.700 0.573 0.542 1.0 [/CIF]

Na4NbZnSi2PO12

Cc

monoclinic

Na4NbZnSi2PO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Nb(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Zn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form distorted ZnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Zn(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Nb(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Nb(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Nb(1), and one P(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(3), one Na(4), one Zn(1), and one Si(2) atom to form distorted face-sharing ONa3ZnSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), one Zn(1), and one Si(1) atom to form distorted face-sharing ONa3ZnSi trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Zn(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Nb(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Nb(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Nb(1), and one Si(2) atom.

Na4NbZnSi2PO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. The Na(1)-O(1) bond length is 2.53 Å. The Na(1)-O(10) bond length is 2.80 Å. The Na(1)-O(11) bond length is 2.55 Å. The Na(1)-O(3) bond length is 3.02 Å. The Na(1)-O(7) bond length is 2.40 Å. The Na(1)-O(9) bond length is 2.40 Å. There is one shorter (2.85 Å) and one longer (2.97 Å) Na(1)-O(5) bond length. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. The Na(2)-O(11) bond length is 2.71 Å. The Na(2)-O(12) bond length is 2.57 Å. The Na(2)-O(3) bond length is 2.38 Å. The Na(2)-O(4) bond length is 2.98 Å. The Na(2)-O(6) bond length is 2.94 Å. The Na(2)-O(8) bond length is 2.33 Å. The Na(2)-O(9) bond length is 2.51 Å. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Na(3)-O(10) bond length is 2.59 Å. The Na(3)-O(12) bond length is 2.69 Å. The Na(3)-O(4) bond length is 2.90 Å. The Na(3)-O(6) bond length is 3.02 Å. The Na(3)-O(7) bond length is 2.40 Å. The Na(3)-O(8) bond length is 2.46 Å. There is one shorter (2.41 Å) and one longer (2.95 Å) Na(3)-O(2) bond length. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(4)-O(10) bond length is 2.72 Å. The Na(4)-O(11) bond length is 2.66 Å. The Na(4)-O(12) bond length is 2.64 Å. The Na(4)-O(7) bond length is 2.38 Å. The Na(4)-O(8) bond length is 2.38 Å. The Na(4)-O(9) bond length is 2.57 Å. Nb(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Nb(1)-O(10) bond length is 2.11 Å. The Nb(1)-O(11) bond length is 2.05 Å. The Nb(1)-O(12) bond length is 2.05 Å. The Nb(1)-O(4) bond length is 1.95 Å. The Nb(1)-O(5) bond length is 1.97 Å. The Nb(1)-O(6) bond length is 2.04 Å. Zn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form distorted ZnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(1)-O(1) bond length is 2.11 Å. The Zn(1)-O(2) bond length is 1.96 Å. The Zn(1)-O(3) bond length is 1.98 Å. The Zn(1)-O(7) bond length is 2.16 Å. The Zn(1)-O(8) bond length is 2.13 Å. The Zn(1)-O(9) bond length is 2.35 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. The Si(1)-O(11) bond length is 1.68 Å. The Si(1)-O(2) bond length is 1.60 Å. The Si(1)-O(5) bond length is 1.71 Å. The Si(1)-O(8) bond length is 1.61 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. The Si(2)-O(12) bond length is 1.69 Å. The Si(2)-O(3) bond length is 1.59 Å. The Si(2)-O(4) bond length is 1.71 Å. The Si(2)-O(7) bond length is 1.61 Å. P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(10) bond length is 1.59 Å. The P(1)-O(6) bond length is 1.60 Å. The P(1)-O(9) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Zn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Zn(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Nb(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Nb(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(3), one Nb(1), and one P(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(3), one Na(4), one Zn(1), and one Si(2) atom to form distorted face-sharing ONa3ZnSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), one Zn(1), and one Si(1) atom to form distorted face-sharing ONa3ZnSi trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Zn(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Nb(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Nb(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Nb(1), and one Si(2) atom.

[CIF] data_Na4NbZnSi2PO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.098 _cell_length_b 9.104 _cell_length_c 9.104 _cell_angle_alpha 60.714 _cell_angle_beta 60.276 _cell_angle_gamma 60.276 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4NbZnSi2PO12 _chemical_formula_sum 'Na8 Nb2 Zn2 Si4 P2 O24' _cell_volume 538.299 _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 0.621 0.230 0.893 1.0 Na Na1 1 0.227 0.881 0.622 1.0 Na Na2 1 0.887 0.628 0.221 1.0 Na Na3 1 0.727 0.122 0.381 1.0 Na Na4 1 0.121 0.393 0.730 1.0 Na Na5 1 0.387 0.721 0.128 1.0 Na Na6 1 0.490 0.498 0.487 1.0 Na Na7 1 0.990 0.987 0.998 1.0 Nb Nb8 1 0.650 0.647 0.645 1.0 Nb Nb9 1 0.150 0.145 0.147 1.0 O O10 1 0.121 0.284 0.521 1.0 O O11 1 0.277 0.529 0.128 1.0 O O12 1 0.519 0.126 0.292 1.0 O O13 1 0.777 0.628 0.029 1.0 O O14 1 0.621 0.021 0.784 1.0 O O15 1 0.019 0.792 0.626 1.0 O O16 1 0.859 0.724 0.496 1.0 O O17 1 0.724 0.497 0.859 1.0 O O18 1 0.494 0.867 0.725 1.0 O O19 1 0.224 0.359 0.997 1.0 O O20 1 0.359 0.996 0.224 1.0 O O21 1 0.994 0.225 0.367 1.0 O O22 1 0.227 0.582 0.431 1.0 O O23 1 0.590 0.418 0.232 1.0 O O24 1 0.420 0.212 0.602 1.0 O O25 1 0.090 0.732 0.918 1.0 O O26 1 0.727 0.931 0.082 1.0 O O27 1 0.920 0.102 0.712 1.0 O O28 1 0.786 0.428 0.549 1.0 O O29 1 0.437 0.555 0.773 1.0 O O30 1 0.559 0.773 0.433 1.0 O O31 1 0.937 0.273 0.055 1.0 O O32 1 0.286 0.049 0.928 1.0 O O33 1 0.059 0.933 0.273 1.0 P P34 1 0.960 0.255 0.542 1.0 P P35 1 0.460 0.042 0.755 1.0 Si Si36 1 0.252 0.549 0.957 1.0 Si Si37 1 0.548 0.959 0.253 1.0 Si Si38 1 0.752 0.457 0.049 1.0 Si Si39 1 0.048 0.753 0.459 1.0 Zn Zn40 1 0.352 0.356 0.337 1.0 Zn Zn41 1 0.852 0.837 0.856 1.0 [/CIF]

K2Pd(CO3)4

P2_1/c

monoclinic

K2Pd(CO3)4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and three equivalent O(3) atoms. Pd(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one K(1) and one O(5) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Pd(1), and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1) and one C(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Pd(1) and one C(2) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one K(1) and one O(6) atom.

K2Pd(CO3)4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and three equivalent O(3) atoms. The K(1)-O(1) bond length is 3.21 Å. The K(1)-O(2) bond length is 2.68 Å. The K(1)-O(5) bond length is 3.13 Å. The K(1)-O(6) bond length is 3.09 Å. There are a spread of K(1)-O(3) bond distances ranging from 2.76-3.05 Å. Pd(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Pd(1)-O(1) bond lengths are 2.03 Å. Both Pd(1)-O(4) bond lengths are 2.04 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.29 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one K(1) and one O(5) atom. The O(6)-O(5) bond length is 1.23 Å. In the second O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Pd(1), and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1) and one C(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Pd(1) and one C(2) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one K(1) and one O(6) atom.

[CIF] data_K2Pd(CO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.397 _cell_length_b 4.651 _cell_length_c 10.637 _cell_angle_alpha 75.662 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Pd(CO3)4 _chemical_formula_sum 'K4 Pd2 C8 O24' _cell_volume 642.177 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.648 0.739 0.995 1.0 K K1 1 0.852 0.739 0.495 1.0 K K2 1 0.352 0.261 0.005 1.0 K K3 1 0.148 0.261 0.505 1.0 Pd Pd4 1 0.000 0.000 0.000 1.0 Pd Pd5 1 0.500 0.000 0.500 1.0 C C6 1 0.885 0.847 0.808 1.0 C C7 1 0.615 0.847 0.308 1.0 C C8 1 0.115 0.153 0.192 1.0 C C9 1 0.385 0.153 0.692 1.0 C C10 1 0.961 0.078 0.735 1.0 C C11 1 0.539 0.078 0.235 1.0 C C12 1 0.039 0.922 0.265 1.0 C C13 1 0.461 0.922 0.765 1.0 O O14 1 0.883 0.806 0.933 1.0 O O15 1 0.617 0.806 0.433 1.0 O O16 1 0.117 0.194 0.067 1.0 O O17 1 0.383 0.194 0.567 1.0 O O18 1 0.828 0.720 0.747 1.0 O O19 1 0.672 0.720 0.247 1.0 O O20 1 0.172 0.280 0.253 1.0 O O21 1 0.328 0.280 0.753 1.0 O O22 1 0.961 0.159 0.614 1.0 O O23 1 0.539 0.159 0.114 1.0 O O24 1 0.039 0.841 0.386 1.0 O O25 1 0.461 0.841 0.886 1.0 O O26 1 0.023 0.179 0.807 1.0 O O27 1 0.477 0.179 0.307 1.0 O O28 1 0.977 0.821 0.193 1.0 O O29 1 0.523 0.821 0.693 1.0 O O30 1 0.673 0.273 0.752 1.0 O O31 1 0.827 0.273 0.252 1.0 O O32 1 0.327 0.727 0.248 1.0 O O33 1 0.173 0.727 0.748 1.0 O O34 1 0.698 0.279 0.639 1.0 O O35 1 0.802 0.279 0.139 1.0 O O36 1 0.302 0.721 0.361 1.0 O O37 1 0.198 0.721 0.861 1.0 [/CIF]

Sr

Fm-3m

cubic

Sr is Copper structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent Sr(1) atoms to form a mixture of face, corner, and edge-sharing SrSr12 cuboctahedra.

Sr is Copper structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent Sr(1) atoms to form a mixture of face, corner, and edge-sharing SrSr12 cuboctahedra. All Sr(1)-Sr(1) bond lengths are 4.29 Å.

[CIF] data_Sr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.290 _cell_length_b 4.290 _cell_length_c 4.290 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr _chemical_formula_sum Sr1 _cell_volume 55.835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.000 1.0 [/CIF]

K3Mg

P6_3/mmc

hexagonal

K3Mg crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded in a 10-coordinate geometry to eight equivalent K(1) and two equivalent Mg(1) atoms. Mg(1) is bonded in a 6-coordinate geometry to six equivalent K(1) atoms.

K3Mg crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded in a 10-coordinate geometry to eight equivalent K(1) and two equivalent Mg(1) atoms. There are a spread of K(1)-K(1) bond distances ranging from 4.10-4.54 Å. Both K(1)-Mg(1) bond lengths are 4.15 Å. Mg(1) is bonded in a 6-coordinate geometry to six equivalent K(1) atoms.

[CIF] data_K3Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.636 _cell_length_b 8.636 _cell_length_c 6.816 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Mg _chemical_formula_sum 'K6 Mg2' _cell_volume 440.198 _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 0.175 0.350 0.250 1.0 K K1 1 0.175 0.825 0.250 1.0 K K2 1 0.650 0.825 0.250 1.0 K K3 1 0.350 0.175 0.750 1.0 K K4 1 0.825 0.175 0.750 1.0 K K5 1 0.825 0.650 0.750 1.0 Mg Mg6 1 0.667 0.333 0.250 1.0 Mg Mg7 1 0.333 0.667 0.750 1.0 [/CIF]

Fe3CoBi4(AsO6)4

P-1

triclinic

Fe3CoBi4(AsO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Bi(2)O7 pentagonal bipyramid. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Bi(2)O7 pentagonal bipyramids. Co(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(12), one O(2), one O(4), one O(5), one O(9), and two equivalent O(10) atoms. In the second Bi site, Bi(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and two equivalent O(9) atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Bi(2)O7 pentagonal bipyramid. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(11), one O(2), one O(3), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Bi(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-60°. In the second As site, As(2) is bonded to one O(1), one O(12), one O(4), and one O(8) atom to form AsO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one Bi(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 47-62°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Bi(2), and one As(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Bi(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Bi(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Bi(1), and one As(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(1), one Co(1), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Bi(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one As(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one As(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(2) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(1) atoms. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one As(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(2) atom.

Fe3CoBi4(AsO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Bi(2)O7 pentagonal bipyramid. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(2) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 1.95 Å. The Fe(1)-O(7) bond length is 2.05 Å. The Fe(1)-O(8) bond length is 2.11 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Bi(2)O7 pentagonal bipyramids. Both Fe(2)-O(3) bond lengths are 2.05 Å. Both Fe(2)-O(6) bond lengths are 2.01 Å. Both Fe(2)-O(8) bond lengths are 2.12 Å. Co(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Co(1)-O(4) bond lengths are 2.00 Å. Both Co(1)-O(5) bond lengths are 1.76 Å. Both Co(1)-O(7) bond lengths are 2.21 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(12), one O(2), one O(4), one O(5), one O(9), and two equivalent O(10) atoms. The Bi(1)-O(12) bond length is 2.28 Å. The Bi(1)-O(2) bond length is 2.50 Å. The Bi(1)-O(4) bond length is 2.44 Å. The Bi(1)-O(5) bond length is 2.78 Å. The Bi(1)-O(9) bond length is 2.34 Å. There is one shorter (2.20 Å) and one longer (2.32 Å) Bi(1)-O(10) bond length. In the second Bi site, Bi(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and two equivalent O(9) atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Bi(2)O7 pentagonal bipyramid. The Bi(2)-O(1) bond length is 2.52 Å. The Bi(2)-O(10) bond length is 2.34 Å. The Bi(2)-O(11) bond length is 2.33 Å. The Bi(2)-O(3) bond length is 2.42 Å. The Bi(2)-O(6) bond length is 2.47 Å. There is one shorter (2.23 Å) and one longer (2.39 Å) Bi(2)-O(9) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(11), one O(2), one O(3), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Bi(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-60°. The As(1)-O(11) bond length is 1.69 Å. The As(1)-O(2) bond length is 1.75 Å. The As(1)-O(3) bond length is 1.73 Å. The As(1)-O(7) bond length is 1.73 Å. In the second As site, As(2) is bonded to one O(1), one O(12), one O(4), and one O(8) atom to form AsO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one Bi(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 47-62°. The As(2)-O(1) bond length is 1.73 Å. The As(2)-O(12) bond length is 1.70 Å. The As(2)-O(4) bond length is 1.74 Å. The As(2)-O(8) bond length is 1.73 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Bi(2), and one As(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Bi(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Bi(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Bi(1), and one As(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(1), one Co(1), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Bi(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one As(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one As(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Bi(1) and two equivalent Bi(2) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(1) atoms. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one As(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(2) atom.

[CIF] data_Fe3CoBi4(AsO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.597 _cell_length_b 7.912 _cell_length_c 9.188 _cell_angle_alpha 107.887 _cell_angle_beta 95.034 _cell_angle_gamma 108.728 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3CoBi4(AsO6)4 _chemical_formula_sum 'Fe3 Co1 Bi4 As4 O24' _cell_volume 486.968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.246 0.242 0.993 1.0 Fe Fe1 1 0.754 0.758 0.007 1.0 Fe Fe2 1 0.500 0.000 0.000 1.0 Co Co3 1 0.000 0.500 0.000 1.0 Bi Bi4 1 0.180 0.502 0.386 1.0 Bi Bi5 1 0.682 0.003 0.377 1.0 Bi Bi6 1 0.820 0.498 0.614 1.0 Bi Bi7 1 0.318 0.997 0.623 1.0 As As8 1 0.196 0.001 0.233 1.0 As As9 1 0.697 0.492 0.225 1.0 As As10 1 0.804 0.999 0.767 1.0 As As11 1 0.303 0.508 0.775 1.0 O O12 1 0.676 0.689 0.192 1.0 O O13 1 0.188 0.202 0.195 1.0 O O14 1 0.324 0.311 0.808 1.0 O O15 1 0.812 0.798 0.805 1.0 O O16 1 0.414 0.986 0.202 1.0 O O17 1 0.919 0.483 0.198 1.0 O O18 1 0.586 0.014 0.798 1.0 O O19 1 0.081 0.517 0.802 1.0 O O20 1 0.781 0.494 0.911 1.0 O O21 1 0.262 0.996 0.883 1.0 O O22 1 0.219 0.506 0.089 1.0 O O23 1 0.738 0.004 0.117 1.0 O O24 1 0.969 0.197 0.913 1.0 O O25 1 0.470 0.709 0.918 1.0 O O26 1 0.031 0.803 0.087 1.0 O O27 1 0.530 0.291 0.082 1.0 O O28 1 0.585 0.196 0.556 1.0 O O29 1 0.080 0.695 0.556 1.0 O O30 1 0.415 0.804 0.444 1.0 O O31 1 0.920 0.305 0.444 1.0 O O32 1 0.856 0.983 0.590 1.0 O O33 1 0.354 0.494 0.597 1.0 O O34 1 0.144 0.017 0.410 1.0 O O35 1 0.646 0.506 0.403 1.0 [/CIF]

Yb4ZrCo33

P3m1

trigonal

Yb4ZrCo33 crystallizes in the trigonal P3m1 space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 20-coordinate geometry to one Zr(1), one Co(11), three equivalent Co(1), three equivalent Co(4), three equivalent Co(5), three equivalent Co(6), and six equivalent Co(8) atoms. In the second Yb site, Yb(2) is bonded in a 20-coordinate geometry to one Co(10), one Co(9), three equivalent Co(2), three equivalent Co(3), three equivalent Co(5), three equivalent Co(6), and six equivalent Co(7) atoms. In the third Yb site, Yb(3) is bonded in a 18-coordinate geometry to three equivalent Co(1), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), and six equivalent Co(7) atoms. In the fourth Yb site, Yb(4) is bonded in a 18-coordinate geometry to three equivalent Co(1), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), and six equivalent Co(8) atoms. Zr(1) is bonded in a 14-coordinate geometry to one Yb(1), one Co(11), three equivalent Co(1), three equivalent Co(5), and six equivalent Co(7) atoms. There are eleven inequivalent Co sites. In the first Co site, Co(1) is bonded to one Yb(1), one Yb(3), one Yb(4), one Zr(1), two equivalent Co(2), two equivalent Co(5), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with two equivalent Co(2)Yb3Co9 cuboctahedra, corners with two equivalent Co(3)Yb3Co9 cuboctahedra, corners with three equivalent Co(6)Yb2Co10 cuboctahedra, corners with six equivalent Co(4)Yb3Co9 cuboctahedra, an edgeedge with one Co(5)Yb2ZrCo9 cuboctahedra, an edgeedge with one Co(2)Yb3Co9 cuboctahedra, edges with two equivalent Co(6)Yb2Co10 cuboctahedra, edges with four equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, faces with two equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(4)Yb3Co9 cuboctahedra, and faces with four equivalent Co(1)Yb3ZrCo8 cuboctahedra. In the second Co site, Co(9) is bonded in a 14-coordinate geometry to one Yb(2), one Co(10), three equivalent Co(2), three equivalent Co(5), and six equivalent Co(8) atoms. In the third Co site, Co(10) is bonded in a 14-coordinate geometry to one Yb(2), one Co(9), three equivalent Co(3), three equivalent Co(6), and six equivalent Co(8) atoms. In the fourth Co site, Co(2) is bonded to one Yb(2), one Yb(3), one Yb(4), one Co(9), two equivalent Co(1), two equivalent Co(5), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb3Co9 cuboctahedra that share corners with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with two equivalent Co(4)Yb3Co9 cuboctahedra, corners with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with three equivalent Co(6)Yb2Co10 cuboctahedra, corners with six equivalent Co(3)Yb3Co9 cuboctahedra, an edgeedge with one Co(5)Yb2ZrCo9 cuboctahedra, an edgeedge with one Co(1)Yb3ZrCo8 cuboctahedra, edges with two equivalent Co(6)Yb2Co10 cuboctahedra, edges with four equivalent Co(4)Yb3Co9 cuboctahedra, faces with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, faces with two equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, and faces with four equivalent Co(2)Yb3Co9 cuboctahedra. In the fifth Co site, Co(11) is bonded in a distorted linear geometry to one Yb(1), one Zr(1), three equivalent Co(4), three equivalent Co(6), and six equivalent Co(7) atoms. In the sixth Co site, Co(3) is bonded to one Yb(2), one Yb(3), one Yb(4), one Co(10), two equivalent Co(4), two equivalent Co(6), two equivalent Co(7), and two equivalent Co(8) atoms to form CoYb3Co9 cuboctahedra that share corners with two equivalent Co(6)Yb2Co10 cuboctahedra, corners with two equivalent Co(4)Yb3Co9 cuboctahedra, corners with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with three equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with six equivalent Co(2)Yb3Co9 cuboctahedra, an edgeedge with one Co(6)Yb2Co10 cuboctahedra, an edgeedge with one Co(4)Yb3Co9 cuboctahedra, edges with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, edges with four equivalent Co(1)Yb3ZrCo8 cuboctahedra, faces with two equivalent Co(6)Yb2Co10 cuboctahedra, faces with two equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(4)Yb3Co9 cuboctahedra, and faces with four equivalent Co(3)Yb3Co9 cuboctahedra. In the seventh Co site, Co(4) is bonded to one Yb(1), one Yb(3), one Yb(4), one Co(11), two equivalent Co(3), two equivalent Co(6), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb3Co9 cuboctahedra that share corners with two equivalent Co(6)Yb2Co10 cuboctahedra, corners with two equivalent Co(2)Yb3Co9 cuboctahedra, corners with two equivalent Co(3)Yb3Co9 cuboctahedra, corners with three equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with six equivalent Co(1)Yb3ZrCo8 cuboctahedra, an edgeedge with one Co(6)Yb2Co10 cuboctahedra, an edgeedge with one Co(3)Yb3Co9 cuboctahedra, edges with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, edges with four equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(6)Yb2Co10 cuboctahedra, faces with two equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, and faces with four equivalent Co(4)Yb3Co9 cuboctahedra. In the eighth Co site, Co(5) is bonded to one Yb(1), one Yb(2), one Zr(1), one Co(9), two equivalent Co(1), two equivalent Co(2), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb2ZrCo9 cuboctahedra that share corners with two equivalent Co(2)Yb3Co9 cuboctahedra, corners with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with three equivalent Co(3)Yb3Co9 cuboctahedra, corners with three equivalent Co(4)Yb3Co9 cuboctahedra, corners with four equivalent Co(6)Yb2Co10 cuboctahedra, an edgeedge with one Co(2)Yb3Co9 cuboctahedra, an edgeedge with one Co(1)Yb3ZrCo8 cuboctahedra, edges with two equivalent Co(3)Yb3Co9 cuboctahedra, edges with two equivalent Co(4)Yb3Co9 cuboctahedra, faces with two equivalent Co(6)Yb2Co10 cuboctahedra, faces with two equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, and faces with four equivalent Co(5)Yb2ZrCo9 cuboctahedra. In the ninth Co site, Co(6) is bonded to one Yb(1), one Yb(2), one Co(10), one Co(11), two equivalent Co(3), two equivalent Co(4), two equivalent Co(7), and two equivalent Co(8) atoms to form CoYb2Co10 cuboctahedra that share corners with two equivalent Co(3)Yb3Co9 cuboctahedra, corners with two equivalent Co(4)Yb3Co9 cuboctahedra, corners with three equivalent Co(2)Yb3Co9 cuboctahedra, corners with three equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with four equivalent Co(5)Yb2ZrCo9 cuboctahedra, an edgeedge with one Co(3)Yb3Co9 cuboctahedra, an edgeedge with one Co(4)Yb3Co9 cuboctahedra, edges with two equivalent Co(2)Yb3Co9 cuboctahedra, edges with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, faces with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, faces with two equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(4)Yb3Co9 cuboctahedra, and faces with four equivalent Co(6)Yb2Co10 cuboctahedra. In the tenth Co site, Co(7) is bonded in a 12-coordinate geometry to one Yb(2), one Yb(3), one Zr(1), one Co(1), one Co(11), one Co(2), one Co(3), one Co(4), one Co(5), one Co(6), and two equivalent Co(7) atoms. In the eleventh Co site, Co(8) is bonded in a 12-coordinate geometry to one Yb(1), one Yb(4), one Co(1), one Co(10), one Co(2), one Co(3), one Co(4), one Co(5), one Co(6), one Co(9), and two equivalent Co(8) atoms.

Yb4ZrCo33 crystallizes in the trigonal P3m1 space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 20-coordinate geometry to one Zr(1), one Co(11), three equivalent Co(1), three equivalent Co(4), three equivalent Co(5), three equivalent Co(6), and six equivalent Co(8) atoms. The Yb(1)-Zr(1) bond length is 3.05 Å. The Yb(1)-Co(11) bond length is 2.67 Å. All Yb(1)-Co(1) bond lengths are 3.14 Å. All Yb(1)-Co(4) bond lengths are 3.00 Å. All Yb(1)-Co(5) bond lengths are 3.27 Å. All Yb(1)-Co(6) bond lengths are 3.10 Å. All Yb(1)-Co(8) bond lengths are 2.99 Å. In the second Yb site, Yb(2) is bonded in a 20-coordinate geometry to one Co(10), one Co(9), three equivalent Co(2), three equivalent Co(3), three equivalent Co(5), three equivalent Co(6), and six equivalent Co(7) atoms. The Yb(2)-Co(10) bond length is 2.90 Å. The Yb(2)-Co(9) bond length is 2.95 Å. All Yb(2)-Co(2) bond lengths are 3.06 Å. All Yb(2)-Co(3) bond lengths are 3.06 Å. All Yb(2)-Co(5) bond lengths are 3.09 Å. All Yb(2)-Co(6) bond lengths are 3.14 Å. All Yb(2)-Co(7) bond lengths are 2.95 Å. In the third Yb site, Yb(3) is bonded in a 18-coordinate geometry to three equivalent Co(1), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), and six equivalent Co(7) atoms. All Yb(3)-Co(1) bond lengths are 3.24 Å. All Yb(3)-Co(2) bond lengths are 3.06 Å. All Yb(3)-Co(3) bond lengths are 3.07 Å. All Yb(3)-Co(4) bond lengths are 3.23 Å. All Yb(3)-Co(7) bond lengths are 2.88 Å. In the fourth Yb site, Yb(4) is bonded in a 18-coordinate geometry to three equivalent Co(1), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), and six equivalent Co(8) atoms. All Yb(4)-Co(1) bond lengths are 2.97 Å. All Yb(4)-Co(2) bond lengths are 3.26 Å. All Yb(4)-Co(3) bond lengths are 3.23 Å. All Yb(4)-Co(4) bond lengths are 3.04 Å. All Yb(4)-Co(8) bond lengths are 2.93 Å. Zr(1) is bonded in a 14-coordinate geometry to one Yb(1), one Co(11), three equivalent Co(1), three equivalent Co(5), and six equivalent Co(7) atoms. The Zr(1)-Co(11) bond length is 2.44 Å. All Zr(1)-Co(1) bond lengths are 2.71 Å. All Zr(1)-Co(5) bond lengths are 2.65 Å. All Zr(1)-Co(7) bond lengths are 2.75 Å. There are eleven inequivalent Co sites. In the first Co site, Co(1) is bonded to one Yb(1), one Yb(3), one Yb(4), one Zr(1), two equivalent Co(2), two equivalent Co(5), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with two equivalent Co(2)Yb3Co9 cuboctahedra, corners with two equivalent Co(3)Yb3Co9 cuboctahedra, corners with three equivalent Co(6)Yb2Co10 cuboctahedra, corners with six equivalent Co(4)Yb3Co9 cuboctahedra, an edgeedge with one Co(5)Yb2ZrCo9 cuboctahedra, an edgeedge with one Co(2)Yb3Co9 cuboctahedra, edges with two equivalent Co(6)Yb2Co10 cuboctahedra, edges with four equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, faces with two equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(4)Yb3Co9 cuboctahedra, and faces with four equivalent Co(1)Yb3ZrCo8 cuboctahedra. Both Co(1)-Co(2) bond lengths are 2.39 Å. Both Co(1)-Co(5) bond lengths are 2.49 Å. Both Co(1)-Co(7) bond lengths are 2.58 Å. Both Co(1)-Co(8) bond lengths are 2.52 Å. In the second Co site, Co(9) is bonded in a 14-coordinate geometry to one Yb(2), one Co(10), three equivalent Co(2), three equivalent Co(5), and six equivalent Co(8) atoms. The Co(9)-Co(10) bond length is 2.31 Å. All Co(9)-Co(2) bond lengths are 2.62 Å. All Co(9)-Co(5) bond lengths are 2.48 Å. All Co(9)-Co(8) bond lengths are 2.68 Å. In the third Co site, Co(10) is bonded in a 14-coordinate geometry to one Yb(2), one Co(9), three equivalent Co(3), three equivalent Co(6), and six equivalent Co(8) atoms. All Co(10)-Co(3) bond lengths are 2.59 Å. All Co(10)-Co(6) bond lengths are 2.55 Å. All Co(10)-Co(8) bond lengths are 2.69 Å. In the fourth Co site, Co(2) is bonded to one Yb(2), one Yb(3), one Yb(4), one Co(9), two equivalent Co(1), two equivalent Co(5), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb3Co9 cuboctahedra that share corners with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with two equivalent Co(4)Yb3Co9 cuboctahedra, corners with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with three equivalent Co(6)Yb2Co10 cuboctahedra, corners with six equivalent Co(3)Yb3Co9 cuboctahedra, an edgeedge with one Co(5)Yb2ZrCo9 cuboctahedra, an edgeedge with one Co(1)Yb3ZrCo8 cuboctahedra, edges with two equivalent Co(6)Yb2Co10 cuboctahedra, edges with four equivalent Co(4)Yb3Co9 cuboctahedra, faces with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, faces with two equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, and faces with four equivalent Co(2)Yb3Co9 cuboctahedra. Both Co(2)-Co(5) bond lengths are 2.37 Å. Both Co(2)-Co(7) bond lengths are 2.52 Å. Both Co(2)-Co(8) bond lengths are 2.51 Å. In the fifth Co site, Co(11) is bonded in a distorted linear geometry to one Yb(1), one Zr(1), three equivalent Co(4), three equivalent Co(6), and six equivalent Co(7) atoms. All Co(11)-Co(4) bond lengths are 2.56 Å. All Co(11)-Co(6) bond lengths are 2.51 Å. All Co(11)-Co(7) bond lengths are 2.82 Å. In the sixth Co site, Co(3) is bonded to one Yb(2), one Yb(3), one Yb(4), one Co(10), two equivalent Co(4), two equivalent Co(6), two equivalent Co(7), and two equivalent Co(8) atoms to form CoYb3Co9 cuboctahedra that share corners with two equivalent Co(6)Yb2Co10 cuboctahedra, corners with two equivalent Co(4)Yb3Co9 cuboctahedra, corners with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with three equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with six equivalent Co(2)Yb3Co9 cuboctahedra, an edgeedge with one Co(6)Yb2Co10 cuboctahedra, an edgeedge with one Co(4)Yb3Co9 cuboctahedra, edges with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, edges with four equivalent Co(1)Yb3ZrCo8 cuboctahedra, faces with two equivalent Co(6)Yb2Co10 cuboctahedra, faces with two equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(4)Yb3Co9 cuboctahedra, and faces with four equivalent Co(3)Yb3Co9 cuboctahedra. Both Co(3)-Co(4) bond lengths are 2.42 Å. Both Co(3)-Co(6) bond lengths are 2.40 Å. Both Co(3)-Co(7) bond lengths are 2.52 Å. Both Co(3)-Co(8) bond lengths are 2.49 Å. In the seventh Co site, Co(4) is bonded to one Yb(1), one Yb(3), one Yb(4), one Co(11), two equivalent Co(3), two equivalent Co(6), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb3Co9 cuboctahedra that share corners with two equivalent Co(6)Yb2Co10 cuboctahedra, corners with two equivalent Co(2)Yb3Co9 cuboctahedra, corners with two equivalent Co(3)Yb3Co9 cuboctahedra, corners with three equivalent Co(5)Yb2ZrCo9 cuboctahedra, corners with six equivalent Co(1)Yb3ZrCo8 cuboctahedra, an edgeedge with one Co(6)Yb2Co10 cuboctahedra, an edgeedge with one Co(3)Yb3Co9 cuboctahedra, edges with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, edges with four equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(6)Yb2Co10 cuboctahedra, faces with two equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, and faces with four equivalent Co(4)Yb3Co9 cuboctahedra. Both Co(4)-Co(6) bond lengths are 2.41 Å. Both Co(4)-Co(7) bond lengths are 2.50 Å. Both Co(4)-Co(8) bond lengths are 2.57 Å. In the eighth Co site, Co(5) is bonded to one Yb(1), one Yb(2), one Zr(1), one Co(9), two equivalent Co(1), two equivalent Co(2), two equivalent Co(7), and two equivalent Co(8) atoms to form distorted CoYb2ZrCo9 cuboctahedra that share corners with two equivalent Co(2)Yb3Co9 cuboctahedra, corners with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with three equivalent Co(3)Yb3Co9 cuboctahedra, corners with three equivalent Co(4)Yb3Co9 cuboctahedra, corners with four equivalent Co(6)Yb2Co10 cuboctahedra, an edgeedge with one Co(2)Yb3Co9 cuboctahedra, an edgeedge with one Co(1)Yb3ZrCo8 cuboctahedra, edges with two equivalent Co(3)Yb3Co9 cuboctahedra, edges with two equivalent Co(4)Yb3Co9 cuboctahedra, faces with two equivalent Co(6)Yb2Co10 cuboctahedra, faces with two equivalent Co(2)Yb3Co9 cuboctahedra, faces with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, and faces with four equivalent Co(5)Yb2ZrCo9 cuboctahedra. Both Co(5)-Co(7) bond lengths are 2.45 Å. Both Co(5)-Co(8) bond lengths are 2.39 Å. In the ninth Co site, Co(6) is bonded to one Yb(1), one Yb(2), one Co(10), one Co(11), two equivalent Co(3), two equivalent Co(4), two equivalent Co(7), and two equivalent Co(8) atoms to form CoYb2Co10 cuboctahedra that share corners with two equivalent Co(3)Yb3Co9 cuboctahedra, corners with two equivalent Co(4)Yb3Co9 cuboctahedra, corners with three equivalent Co(2)Yb3Co9 cuboctahedra, corners with three equivalent Co(1)Yb3ZrCo8 cuboctahedra, corners with four equivalent Co(5)Yb2ZrCo9 cuboctahedra, an edgeedge with one Co(3)Yb3Co9 cuboctahedra, an edgeedge with one Co(4)Yb3Co9 cuboctahedra, edges with two equivalent Co(2)Yb3Co9 cuboctahedra, edges with two equivalent Co(1)Yb3ZrCo8 cuboctahedra, faces with two equivalent Co(5)Yb2ZrCo9 cuboctahedra, faces with two equivalent Co(3)Yb3Co9 cuboctahedra, faces with two equivalent Co(4)Yb3Co9 cuboctahedra, and faces with four equivalent Co(6)Yb2Co10 cuboctahedra. Both Co(6)-Co(7) bond lengths are 2.41 Å. Both Co(6)-Co(8) bond lengths are 2.42 Å. In the tenth Co site, Co(7) is bonded in a 12-coordinate geometry to one Yb(2), one Yb(3), one Zr(1), one Co(1), one Co(11), one Co(2), one Co(3), one Co(4), one Co(5), one Co(6), and two equivalent Co(7) atoms. There is one shorter (2.43 Å) and one longer (2.58 Å) Co(7)-Co(7) bond length. In the eleventh Co site, Co(8) is bonded in a 12-coordinate geometry to one Yb(1), one Yb(4), one Co(1), one Co(10), one Co(2), one Co(3), one Co(4), one Co(5), one Co(6), one Co(9), and two equivalent Co(8) atoms. There is one shorter (2.37 Å) and one longer (2.48 Å) Co(8)-Co(8) bond length.

[CIF] data_Yb4ZrCo33 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.310 _cell_length_b 8.310 _cell_length_c 8.160 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb4ZrCo33 _chemical_formula_sum 'Yb4 Zr1 Co33' _cell_volume 488.022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.238 1.0 Yb Yb1 1 0.667 0.333 0.750 1.0 Yb Yb2 1 0.333 0.667 0.752 1.0 Yb Yb3 1 0.333 0.667 0.248 1.0 Zr Zr4 1 0.000 0.000 0.612 1.0 Co Co5 1 0.172 0.344 0.475 1.0 Co Co6 1 0.172 0.828 0.475 1.0 Co Co7 1 0.656 0.828 0.475 1.0 Co Co8 1 0.500 1.000 0.519 1.0 Co Co9 1 0.500 0.500 0.519 1.0 Co Co10 1 0.000 0.500 0.519 1.0 Co Co11 1 0.501 0.001 0.984 1.0 Co Co12 1 0.501 0.499 0.984 1.0 Co Co13 1 0.999 0.499 0.984 1.0 Co Co14 1 0.167 0.334 0.018 1.0 Co Co15 1 0.167 0.833 0.018 1.0 Co Co16 1 0.666 0.833 0.018 1.0 Co Co17 1 0.827 0.655 0.499 1.0 Co Co18 1 0.827 0.173 0.499 1.0 Co Co19 1 0.345 0.173 0.499 1.0 Co Co20 1 0.833 0.666 0.999 1.0 Co Co21 1 0.833 0.167 0.999 1.0 Co Co22 1 0.334 0.167 0.999 1.0 Co Co23 1 0.006 0.702 0.751 1.0 Co Co24 1 0.696 0.994 0.751 1.0 Co Co25 1 0.298 0.304 0.751 1.0 Co Co26 1 0.696 0.702 0.751 1.0 Co Co27 1 0.298 0.994 0.751 1.0 Co Co28 1 0.006 0.304 0.751 1.0 Co Co29 1 0.662 0.623 0.250 1.0 Co Co30 1 0.960 0.338 0.250 1.0 Co Co31 1 0.377 0.040 0.250 1.0 Co Co32 1 0.960 0.623 0.250 1.0 Co Co33 1 0.377 0.338 0.250 1.0 Co Co34 1 0.662 0.040 0.250 1.0 Co Co35 1 0.667 0.333 0.390 1.0 Co Co36 1 0.667 0.333 0.106 1.0 Co Co37 1 0.000 0.000 0.911 1.0 [/CIF]

Na3InF6

P2_1/c

monoclinic

Na3InF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with six equivalent In(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(2), and three equivalent F(3) atoms. In(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form InF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one In(1) atom to form a mixture of distorted corner and edge-sharing FNa3In trigonal pyramids. In the second F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one In(1) atom to form a mixture of distorted corner and edge-sharing FNa3In trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Na(2), and one In(1) atom.

Na3InF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with six equivalent In(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. Both Na(1)-F(1) bond lengths are 2.26 Å. Both Na(1)-F(2) bond lengths are 2.31 Å. Both Na(1)-F(3) bond lengths are 2.20 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(2), and three equivalent F(3) atoms. There is one shorter (2.29 Å) and one longer (2.53 Å) Na(2)-F(1) bond length. There is one shorter (2.28 Å) and one longer (2.30 Å) Na(2)-F(2) bond length. There are a spread of Na(2)-F(3) bond distances ranging from 2.27-2.73 Å. In(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form InF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-46°. Both In(1)-F(1) bond lengths are 2.09 Å. Both In(1)-F(2) bond lengths are 2.09 Å. Both In(1)-F(3) bond lengths are 2.07 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one In(1) atom to form a mixture of distorted corner and edge-sharing FNa3In trigonal pyramids. In the second F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one In(1) atom to form a mixture of distorted corner and edge-sharing FNa3In trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Na(2), and one In(1) atom.

[CIF] data_Na3InF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.829 _cell_length_b 5.564 _cell_length_c 9.702 _cell_angle_alpha 56.555 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3InF6 _chemical_formula_sum 'Na6 In2 F12' _cell_volume 262.560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.500 0.000 1.0 Na Na1 1 0.000 0.500 0.500 1.0 Na Na2 1 0.064 0.719 0.762 1.0 Na Na3 1 0.936 0.281 0.238 1.0 Na Na4 1 0.564 0.281 0.738 1.0 Na Na5 1 0.436 0.719 0.262 1.0 In In6 1 0.500 0.000 0.500 1.0 In In7 1 0.000 0.000 0.000 1.0 F F8 1 0.794 0.742 0.583 1.0 F F9 1 0.206 0.258 0.417 1.0 F F10 1 0.294 0.258 0.917 1.0 F F11 1 0.706 0.742 0.083 1.0 F F12 1 0.428 0.899 0.738 1.0 F F13 1 0.572 0.101 0.262 1.0 F F14 1 0.928 0.101 0.762 1.0 F F15 1 0.072 0.899 0.238 1.0 F F16 1 0.320 0.635 0.558 1.0 F F17 1 0.680 0.365 0.442 1.0 F F18 1 0.820 0.365 0.942 1.0 F F19 1 0.180 0.635 0.058 1.0 [/CIF]

Ce2Pt7Ge4

Pnma

orthorhombic

Ce2Pt7Ge4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 17-coordinate geometry to one Pt(2), one Pt(4), one Pt(7), two equivalent Pt(5), three equivalent Pt(1), three equivalent Pt(3), two equivalent Ge(1), two equivalent Ge(3), and two equivalent Ge(4) atoms. In the second Ce site, Ce(2) is bonded in a 12-coordinate geometry to one Pt(2), two equivalent Pt(4), two equivalent Pt(6), two equivalent Pt(7), two equivalent Ge(3), and three equivalent Ge(2) atoms. There are seven inequivalent Pt sites. In the first Pt site, Pt(5) is bonded in a 2-coordinate geometry to two equivalent Ce(1), one Ge(1), one Ge(3), and two equivalent Ge(2) atoms. In the second Pt site, Pt(6) is bonded in a 5-coordinate geometry to two equivalent Ce(2), one Ge(4), and two equivalent Ge(2) atoms. In the third Pt site, Pt(7) is bonded in a 6-coordinate geometry to one Ce(1), two equivalent Ce(2), one Ge(2), one Ge(3), and two equivalent Ge(4) atoms. In the fourth Pt site, Pt(1) is bonded to three equivalent Ce(1), one Ge(4), and three equivalent Ge(3) atoms to form a mixture of distorted edge and face-sharing PtCe3Ge4 tetrahedra. In the fifth Pt site, Pt(2) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), one Ge(1), and two equivalent Ge(4) atoms. In the sixth Pt site, Pt(3) is bonded in a 2-coordinate geometry to three equivalent Ce(1), one Ge(4), and three equivalent Ge(1) atoms. In the seventh Pt site, Pt(4) is bonded in a 5-coordinate geometry to one Ce(1), two equivalent Ce(2), one Ge(2), and two equivalent Ge(1) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), one Pt(2), one Pt(5), two equivalent Pt(4), and three equivalent Pt(3) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Ce(2), one Pt(4), one Pt(7), two equivalent Pt(5), and two equivalent Pt(6) atoms. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one Pt(5), one Pt(7), and three equivalent Pt(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to two equivalent Ce(1), one Pt(1), one Pt(3), one Pt(6), two equivalent Pt(2), and two equivalent Pt(7) atoms.

Ce2Pt7Ge4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 17-coordinate geometry to one Pt(2), one Pt(4), one Pt(7), two equivalent Pt(5), three equivalent Pt(1), three equivalent Pt(3), two equivalent Ge(1), two equivalent Ge(3), and two equivalent Ge(4) atoms. The Ce(1)-Pt(2) bond length is 3.55 Å. The Ce(1)-Pt(4) bond length is 3.59 Å. The Ce(1)-Pt(7) bond length is 3.57 Å. Both Ce(1)-Pt(5) bond lengths are 3.22 Å. There are two shorter (3.36 Å) and one longer (3.38 Å) Ce(1)-Pt(1) bond length. There are two shorter (3.30 Å) and one longer (3.71 Å) Ce(1)-Pt(3) bond length. Both Ce(1)-Ge(1) bond lengths are 3.15 Å. Both Ce(1)-Ge(3) bond lengths are 3.15 Å. Both Ce(1)-Ge(4) bond lengths are 3.22 Å. In the second Ce site, Ce(2) is bonded in a 12-coordinate geometry to one Pt(2), two equivalent Pt(4), two equivalent Pt(6), two equivalent Pt(7), two equivalent Ge(3), and three equivalent Ge(2) atoms. The Ce(2)-Pt(2) bond length is 3.28 Å. Both Ce(2)-Pt(4) bond lengths are 3.24 Å. Both Ce(2)-Pt(6) bond lengths are 3.08 Å. Both Ce(2)-Pt(7) bond lengths are 3.12 Å. Both Ce(2)-Ge(3) bond lengths are 3.42 Å. There is one shorter (3.27 Å) and two longer (3.37 Å) Ce(2)-Ge(2) bond lengths. There are seven inequivalent Pt sites. In the first Pt site, Pt(5) is bonded in a 2-coordinate geometry to two equivalent Ce(1), one Ge(1), one Ge(3), and two equivalent Ge(2) atoms. The Pt(5)-Ge(1) bond length is 2.47 Å. The Pt(5)-Ge(3) bond length is 2.45 Å. Both Pt(5)-Ge(2) bond lengths are 2.83 Å. In the second Pt site, Pt(6) is bonded in a 5-coordinate geometry to two equivalent Ce(2), one Ge(4), and two equivalent Ge(2) atoms. The Pt(6)-Ge(4) bond length is 2.61 Å. Both Pt(6)-Ge(2) bond lengths are 2.57 Å. In the third Pt site, Pt(7) is bonded in a 6-coordinate geometry to one Ce(1), two equivalent Ce(2), one Ge(2), one Ge(3), and two equivalent Ge(4) atoms. The Pt(7)-Ge(2) bond length is 2.56 Å. The Pt(7)-Ge(3) bond length is 2.46 Å. Both Pt(7)-Ge(4) bond lengths are 2.61 Å. In the fourth Pt site, Pt(1) is bonded to three equivalent Ce(1), one Ge(4), and three equivalent Ge(3) atoms to form a mixture of distorted edge and face-sharing PtCe3Ge4 tetrahedra. The Pt(1)-Ge(4) bond length is 2.55 Å. All Pt(1)-Ge(3) bond lengths are 2.59 Å. In the fifth Pt site, Pt(2) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), one Ge(1), and two equivalent Ge(4) atoms. The Pt(2)-Ge(1) bond length is 2.46 Å. Both Pt(2)-Ge(4) bond lengths are 2.66 Å. In the sixth Pt site, Pt(3) is bonded in a 2-coordinate geometry to three equivalent Ce(1), one Ge(4), and three equivalent Ge(1) atoms. The Pt(3)-Ge(4) bond length is 2.51 Å. There is one shorter (2.43 Å) and two longer (2.81 Å) Pt(3)-Ge(1) bond lengths. In the seventh Pt site, Pt(4) is bonded in a 5-coordinate geometry to one Ce(1), two equivalent Ce(2), one Ge(2), and two equivalent Ge(1) atoms. The Pt(4)-Ge(2) bond length is 2.45 Å. Both Pt(4)-Ge(1) bond lengths are 2.58 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), one Pt(2), one Pt(5), two equivalent Pt(4), and three equivalent Pt(3) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Ce(2), one Pt(4), one Pt(7), two equivalent Pt(5), and two equivalent Pt(6) atoms. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one Pt(5), one Pt(7), and three equivalent Pt(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 9-coordinate geometry to two equivalent Ce(1), one Pt(1), one Pt(3), one Pt(6), two equivalent Pt(2), and two equivalent Pt(7) atoms.

[CIF] data_Ce2Ge4Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.108 _cell_length_b 11.593 _cell_length_c 20.119 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2Ge4Pt7 _chemical_formula_sum 'Ce8 Ge16 Pt28' _cell_volume 958.213 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.750 0.743 0.028 1.0 Ce Ce1 1 0.750 0.757 0.528 1.0 Ce Ce2 1 0.250 0.257 0.972 1.0 Ce Ce3 1 0.250 0.014 0.281 1.0 Ce Ce4 1 0.250 0.243 0.472 1.0 Ce Ce5 1 0.750 0.986 0.719 1.0 Ce Ce6 1 0.250 0.486 0.781 1.0 Ce Ce7 1 0.750 0.514 0.219 1.0 Ge Ge8 1 0.750 0.423 0.414 1.0 Ge Ge9 1 0.250 0.293 0.256 1.0 Ge Ge10 1 0.250 0.564 0.087 1.0 Ge Ge11 1 0.250 0.923 0.086 1.0 Ge Ge12 1 0.250 0.207 0.756 1.0 Ge Ge13 1 0.750 0.247 0.595 1.0 Ge Ge14 1 0.750 0.436 0.913 1.0 Ge Ge15 1 0.250 0.747 0.905 1.0 Ge Ge16 1 0.250 0.936 0.587 1.0 Ge Ge17 1 0.750 0.064 0.413 1.0 Ge Ge18 1 0.750 0.707 0.744 1.0 Ge Ge19 1 0.750 0.793 0.244 1.0 Ge Ge20 1 0.250 0.753 0.405 1.0 Ge Ge21 1 0.750 0.253 0.095 1.0 Ge Ge22 1 0.250 0.577 0.586 1.0 Ge Ge23 1 0.750 0.077 0.914 1.0 Pt Pt24 1 0.750 0.452 0.041 1.0 Pt Pt25 1 0.750 0.621 0.370 1.0 Pt Pt26 1 0.750 0.437 0.535 1.0 Pt Pt27 1 0.750 0.879 0.870 1.0 Pt Pt28 1 0.750 0.063 0.035 1.0 Pt Pt29 1 0.250 0.548 0.959 1.0 Pt Pt30 1 0.250 0.121 0.130 1.0 Pt Pt31 1 0.750 0.552 0.662 1.0 Pt Pt32 1 0.750 0.948 0.162 1.0 Pt Pt33 1 0.750 0.257 0.849 1.0 Pt Pt34 1 0.250 0.743 0.151 1.0 Pt Pt35 1 0.250 0.379 0.630 1.0 Pt Pt36 1 0.250 0.822 0.783 1.0 Pt Pt37 1 0.750 0.243 0.349 1.0 Pt Pt38 1 0.750 0.871 0.363 1.0 Pt Pt39 1 0.250 0.937 0.965 1.0 Pt Pt40 1 0.250 0.678 0.283 1.0 Pt Pt41 1 0.750 0.322 0.717 1.0 Pt Pt42 1 0.750 0.629 0.863 1.0 Pt Pt43 1 0.250 0.052 0.838 1.0 Pt Pt44 1 0.250 0.129 0.637 1.0 Pt Pt45 1 0.250 0.952 0.459 1.0 Pt Pt46 1 0.750 0.048 0.541 1.0 Pt Pt47 1 0.250 0.563 0.465 1.0 Pt Pt48 1 0.250 0.448 0.338 1.0 Pt Pt49 1 0.250 0.757 0.651 1.0 Pt Pt50 1 0.250 0.371 0.137 1.0 Pt Pt51 1 0.750 0.178 0.217 1.0 [/CIF]

Li2MgBr4

P4_322

tetragonal

Li2MgBr4 crystallizes in the tetragonal P4_322 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form LiBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, corners with four equivalent Mg(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second Li site, Li(2) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form LiBr6 octahedra that share corners with two equivalent Li(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, edges with four equivalent Li(1)Br6 octahedra, and edges with four equivalent Mg(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 4°. Mg(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form MgBr6 octahedra that share corners with four equivalent Li(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mg(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mg(1) atom to form a mixture of corner and edge-sharing BrLi4Mg square pyramids.

Li2MgBr4 crystallizes in the tetragonal P4_322 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form LiBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, corners with four equivalent Mg(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Both Li(1)-Br(1) bond lengths are 2.17 Å. There are two shorter (2.15 Å) and two longer (2.17 Å) Li(1)-Br(2) bond lengths. In the second Li site, Li(2) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form LiBr6 octahedra that share corners with two equivalent Li(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, edges with four equivalent Li(1)Br6 octahedra, and edges with four equivalent Mg(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Li(2)-Br(1) bond lengths are 2.26 Å. There are two shorter (2.11 Å) and two longer (2.26 Å) Li(2)-Br(2) bond lengths. Mg(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form MgBr6 octahedra that share corners with four equivalent Li(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Both Mg(1)-Br(2) bond lengths are 2.29 Å. There are two shorter (2.29 Å) and two longer (2.31 Å) Mg(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mg(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mg(1) atom to form a mixture of corner and edge-sharing BrLi4Mg square pyramids.

[CIF] data_Li2MgBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.290 _cell_length_b 6.290 _cell_length_c 8.516 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgBr4 _chemical_formula_sum 'Li8 Mg4 Br16' _cell_volume 336.897 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.252 0.000 1.0 Li Li1 1 0.748 0.000 0.750 1.0 Li Li2 1 0.000 0.748 0.500 1.0 Li Li3 1 0.000 0.250 0.500 1.0 Li Li4 1 0.252 0.000 0.250 1.0 Li Li5 1 0.250 0.000 0.750 1.0 Li Li6 1 0.750 0.000 0.250 1.0 Li Li7 1 0.000 0.750 0.000 1.0 Mg Mg8 1 0.500 0.250 0.500 1.0 Mg Mg9 1 0.750 0.500 0.250 1.0 Mg Mg10 1 0.250 0.500 0.750 1.0 Mg Mg11 1 0.500 0.750 0.000 1.0 Br Br12 1 0.491 0.247 0.228 1.0 Br Br13 1 0.753 0.509 0.522 1.0 Br Br14 1 0.011 0.246 0.252 1.0 Br Br15 1 0.989 0.754 0.752 1.0 Br Br16 1 0.246 0.011 0.998 1.0 Br Br17 1 0.247 0.509 0.478 1.0 Br Br18 1 0.247 0.491 0.022 1.0 Br Br19 1 0.509 0.753 0.728 1.0 Br Br20 1 0.491 0.753 0.272 1.0 Br Br21 1 0.754 0.011 0.002 1.0 Br Br22 1 0.754 0.989 0.498 1.0 Br Br23 1 0.753 0.491 0.978 1.0 Br Br24 1 0.011 0.754 0.248 1.0 Br Br25 1 0.989 0.246 0.748 1.0 Br Br26 1 0.246 0.989 0.502 1.0 Br Br27 1 0.509 0.247 0.772 1.0 [/CIF]

MgH2

Pca2_1

orthorhombic

MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent H(2) and four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing HMg4 tetrahedra. In the second H site, H(2) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms.

MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent H(2) and four equivalent H(1) atoms. There are a spread of Mg(1)-H(2) bond distances ranging from 1.89-2.05 Å. There are a spread of Mg(1)-H(1) bond distances ranging from 1.94-2.19 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing HMg4 tetrahedra. In the second H site, H(2) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms.

[CIF] data_MgH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.646 _cell_length_b 4.739 _cell_length_c 4.864 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgH2 _chemical_formula_sum 'Mg4 H8' _cell_volume 107.080 _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 Mg Mg0 1 0.736 0.748 0.970 1.0 Mg Mg1 1 0.264 0.748 0.470 1.0 Mg Mg2 1 0.736 0.248 0.530 1.0 Mg Mg3 1 0.264 0.248 0.030 1.0 H H4 1 0.554 0.029 0.243 1.0 H H5 1 0.094 0.361 0.380 1.0 H H6 1 0.554 0.529 0.257 1.0 H H7 1 0.906 0.861 0.620 1.0 H H8 1 0.094 0.861 0.120 1.0 H H9 1 0.446 0.529 0.757 1.0 H H10 1 0.446 0.029 0.743 1.0 H H11 1 0.906 0.361 0.880 1.0 [/CIF]

Er6Zn23Ge

Fm-3m

cubic

Er6Zn23Ge crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a distorted single-bond geometry to four equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(4), and one Ge(1) atom. There are four inequivalent Zn sites. In the first Zn site, Zn(2) is bonded to four equivalent Er(1), four equivalent Zn(1), and four equivalent Zn(4) atoms to form ZnEr4Zn8 cuboctahedra that share corners with four equivalent Zn(2)Er4Zn8 cuboctahedra, edges with two equivalent Ge(1)Er6 octahedra, and faces with eight equivalent Zn(2)Er4Zn8 cuboctahedra. In the second Zn site, Zn(3) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. In the third Zn site, Zn(4) is bonded in a 12-coordinate geometry to three equivalent Er(1), three equivalent Zn(1), three equivalent Zn(2), and three equivalent Zn(4) atoms. In the fourth Zn site, Zn(1) is bonded in a 10-coordinate geometry to three equivalent Er(1), one Zn(3), three equivalent Zn(2), and three equivalent Zn(4) atoms. Ge(1) is bonded to six equivalent Er(1) atoms to form GeEr6 octahedra that share edges with twelve equivalent Zn(2)Er4Zn8 cuboctahedra.

Er6Zn23Ge crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a distorted single-bond geometry to four equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(4), and one Ge(1) atom. All Er(1)-Zn(1) bond lengths are 3.04 Å. All Er(1)-Zn(2) bond lengths are 3.22 Å. All Er(1)-Zn(4) bond lengths are 3.10 Å. The Er(1)-Ge(1) bond length is 2.75 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(2) is bonded to four equivalent Er(1), four equivalent Zn(1), and four equivalent Zn(4) atoms to form ZnEr4Zn8 cuboctahedra that share corners with four equivalent Zn(2)Er4Zn8 cuboctahedra, edges with two equivalent Ge(1)Er6 octahedra, and faces with eight equivalent Zn(2)Er4Zn8 cuboctahedra. All Zn(2)-Zn(1) bond lengths are 2.76 Å. All Zn(2)-Zn(4) bond lengths are 2.60 Å. In the second Zn site, Zn(3) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. All Zn(3)-Zn(1) bond lengths are 2.77 Å. In the third Zn site, Zn(4) is bonded in a 12-coordinate geometry to three equivalent Er(1), three equivalent Zn(1), three equivalent Zn(2), and three equivalent Zn(4) atoms. All Zn(4)-Zn(1) bond lengths are 2.74 Å. All Zn(4)-Zn(4) bond lengths are 2.94 Å. In the fourth Zn site, Zn(1) is bonded in a 10-coordinate geometry to three equivalent Er(1), one Zn(3), three equivalent Zn(2), and three equivalent Zn(4) atoms. Ge(1) is bonded to six equivalent Er(1) atoms to form GeEr6 octahedra that share edges with twelve equivalent Zn(2)Er4Zn8 cuboctahedra.

[CIF] data_Er6Zn23Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.022 _cell_length_b 9.022 _cell_length_c 9.022 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er6Zn23Ge _chemical_formula_sum 'Er6 Zn23 Ge1' _cell_volume 519.186 _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 Er Er0 1 0.715 0.285 0.285 1.0 Er Er1 1 0.715 0.285 0.715 1.0 Er Er2 1 0.715 0.715 0.285 1.0 Er Er3 1 0.285 0.715 0.715 1.0 Er Er4 1 0.285 0.715 0.285 1.0 Er Er5 1 0.285 0.285 0.715 1.0 Zn Zn6 1 0.623 0.126 0.126 1.0 Zn Zn7 1 0.126 0.623 0.126 1.0 Zn Zn8 1 0.126 0.126 0.623 1.0 Zn Zn9 1 0.126 0.126 0.126 1.0 Zn Zn10 1 0.377 0.874 0.874 1.0 Zn Zn11 1 0.874 0.377 0.874 1.0 Zn Zn12 1 0.874 0.874 0.377 1.0 Zn Zn13 1 0.874 0.874 0.874 1.0 Zn Zn14 1 0.500 0.000 0.000 1.0 Zn Zn15 1 0.500 0.000 0.500 1.0 Zn Zn16 1 0.500 0.500 0.000 1.0 Zn Zn17 1 0.000 0.500 0.500 1.0 Zn Zn18 1 0.000 0.500 0.000 1.0 Zn Zn19 1 0.000 0.000 0.500 1.0 Zn Zn20 1 0.000 0.000 0.000 1.0 Zn Zn21 1 0.005 0.332 0.332 1.0 Zn Zn22 1 0.332 0.005 0.332 1.0 Zn Zn23 1 0.332 0.332 0.005 1.0 Zn Zn24 1 0.332 0.332 0.332 1.0 Zn Zn25 1 0.995 0.668 0.668 1.0 Zn Zn26 1 0.668 0.995 0.668 1.0 Zn Zn27 1 0.668 0.668 0.995 1.0 Zn Zn28 1 0.668 0.668 0.668 1.0 Ge Ge29 1 0.500 0.500 0.500 1.0 [/CIF]

FeVSb

F-43m

cubic

FeVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. V(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Sb(1) atoms. Fe(1) is bonded in a 10-coordinate geometry to four equivalent V(1) and six equivalent Sb(1) atoms. Sb(1) is bonded to four equivalent V(1) and six equivalent Fe(1) atoms to form a mixture of distorted corner and face-sharing SbV4Fe6 tetrahedra.

FeVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. V(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Sb(1) atoms. All V(1)-Fe(1) bond lengths are 2.63 Å. All V(1)-Sb(1) bond lengths are 2.63 Å. Fe(1) is bonded in a 10-coordinate geometry to four equivalent V(1) and six equivalent Sb(1) atoms. All Fe(1)-Sb(1) bond lengths are 3.04 Å. Sb(1) is bonded to four equivalent V(1) and six equivalent Fe(1) atoms to form a mixture of distorted corner and face-sharing SbV4Fe6 tetrahedra.

[CIF] data_VFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.297 _cell_length_b 4.297 _cell_length_c 4.297 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeSb _chemical_formula_sum 'V1 Fe1 Sb1' _cell_volume 56.085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.750 0.750 0.750 1.0 Sb Sb2 1 0.250 0.250 0.250 1.0 [/CIF]

Ho2Mo3O12

P-42_1m

tetragonal

Ho2Mo3O12 crystallizes in the tetragonal P-42_1m space group. Ho(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent Mo(2)O4 tetrahedra, corners with five equivalent Mo(1)O4 tetrahedra, and an edgeedge with one Ho(1)O7 hexagonal pyramid. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with five equivalent Ho(1)O7 hexagonal pyramids. In the second Mo site, Mo(2) is bonded to four equivalent O(2) atoms to form MoO4 tetrahedra that share corners with four equivalent Ho(1)O7 hexagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ho(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ho(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Ho(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ho(1) and one Mo(1) atom.

Ho2Mo3O12 crystallizes in the tetragonal P-42_1m space group. Ho(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent Mo(2)O4 tetrahedra, corners with five equivalent Mo(1)O4 tetrahedra, and an edgeedge with one Ho(1)O7 hexagonal pyramid. The Ho(1)-O(4) bond length is 2.28 Å. Both Ho(1)-O(1) bond lengths are 2.30 Å. Both Ho(1)-O(2) bond lengths are 2.22 Å. Both Ho(1)-O(3) bond lengths are 2.38 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with five equivalent Ho(1)O7 hexagonal pyramids. The Mo(1)-O(3) bond length is 1.80 Å. The Mo(1)-O(4) bond length is 1.75 Å. Both Mo(1)-O(1) bond lengths are 1.75 Å. In the second Mo site, Mo(2) is bonded to four equivalent O(2) atoms to form MoO4 tetrahedra that share corners with four equivalent Ho(1)O7 hexagonal pyramids. All Mo(2)-O(2) bond lengths are 1.76 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ho(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ho(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Ho(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ho(1) and one Mo(1) atom.

[CIF] data_Ho2(MoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.320 _cell_length_b 7.320 _cell_length_c 10.509 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2(MoO4)3 _chemical_formula_sum 'Ho4 Mo6 O24' _cell_volume 563.172 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.186 0.686 0.739 1.0 Ho Ho1 1 0.814 0.314 0.739 1.0 Ho Ho2 1 0.686 0.814 0.261 1.0 Ho Ho3 1 0.314 0.186 0.261 1.0 Mo Mo4 1 0.207 0.707 0.356 1.0 Mo Mo5 1 0.793 0.293 0.356 1.0 Mo Mo6 1 0.707 0.793 0.644 1.0 Mo Mo7 1 0.293 0.207 0.644 1.0 Mo Mo8 1 0.000 0.000 0.000 1.0 Mo Mo9 1 0.500 0.500 0.000 1.0 O O10 1 0.006 0.225 0.295 1.0 O O11 1 0.994 0.775 0.295 1.0 O O12 1 0.225 0.994 0.705 1.0 O O13 1 0.494 0.725 0.705 1.0 O O14 1 0.775 0.006 0.705 1.0 O O15 1 0.506 0.275 0.705 1.0 O O16 1 0.275 0.494 0.295 1.0 O O17 1 0.725 0.506 0.295 1.0 O O18 1 0.192 0.040 0.097 1.0 O O19 1 0.808 0.960 0.097 1.0 O O20 1 0.040 0.808 0.903 1.0 O O21 1 0.308 0.540 0.903 1.0 O O22 1 0.960 0.192 0.903 1.0 O O23 1 0.692 0.460 0.903 1.0 O O24 1 0.460 0.308 0.097 1.0 O O25 1 0.540 0.692 0.097 1.0 O O26 1 0.626 0.126 0.309 1.0 O O27 1 0.374 0.874 0.309 1.0 O O28 1 0.126 0.374 0.691 1.0 O O29 1 0.874 0.626 0.691 1.0 O O30 1 0.194 0.694 0.522 1.0 O O31 1 0.806 0.306 0.522 1.0 O O32 1 0.694 0.806 0.478 1.0 O O33 1 0.306 0.194 0.478 1.0 [/CIF]