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ThPb crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eight equivalent Pb atoms. There are four shorter (3.33 Å) and four longer (3.65 Å) Th–Pb bond lengths. Pb is bonded in a 4-coordinate geometry to eight equivalent Th atoms.
K(V5S8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 2.86–3.11 Å. There are eight inequivalent V+3.13+ sites. In the first V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with two equivalent VS5 square pyramids, and faces with two equivalent VS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.35–2.47 Å. In the second V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS5 square pyramids, edges with three VS7 pentagonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–S bond distances ranging from 2.37–2.62 Å. In the third V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 square pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, and a faceface with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.31–2.46 Å. In the fourth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form distorted VS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 square pyramid, edges with two VS7 pentagonal bipyramids, edges with two equivalent VS6 pentagonal pyramids, an edgeedge with one VS5 square pyramid, and a faceface with one VS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the fifth V+3.13+ site, V+3.13+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with two VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS6 pentagonal pyramids, and edges with two VS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of V–S bond distances ranging from 2.12–2.55 Å. In the sixth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form VS7 pentagonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, an edgeedge with one VS6 pentagonal pyramid, an edgeedge with one VS5 square pyramid, a faceface with one VS6 octahedra, and a faceface with one VS7 pentagonal bipyramid. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the seventh V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.70 Å. In the eighth V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.30–2.79 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to two V+3.13+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.13+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+3.13+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three V+3.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms.
TiSnSb is Khatyrkite-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to two equivalent Ti, four equivalent Sn, and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.82 Å. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Sn bond lengths. There are two shorter (2.92 Å) and two longer (2.96 Å) Ti–Sb bond lengths. Sn is bonded in a 4-coordinate geometry to four equivalent Ti atoms. Sb is bonded in a 4-coordinate geometry to four equivalent Ti atoms.
UPTe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent P3- and five equivalent Te2- atoms. All U–P bond lengths are 2.75 Å. There are four shorter (3.15 Å) and one longer (3.49 Å) U–Te bond lengths. P3- is bonded in a square co-planar geometry to four equivalent U5+ atoms. Te2- is bonded in a 5-coordinate geometry to five equivalent U5+ atoms.
SmF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sm–F bond distances ranging from 2.38–2.51 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Sm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Sm3+ atoms.
HfO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Hf4+ atoms.
SbOF is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb3+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.51 Å. There are a spread of Sb–F bond distances ranging from 2.11–2.74 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to three equivalent Sb3+ atoms.
Cu4OF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.55 Å. O2- is bonded to four equivalent Cu2+ atoms to form OCu4 tetrahedra that share corners with eight equivalent FCu4 tetrahedra and edges with four equivalent FCu4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cu2+ atoms to form distorted FCu4 tetrahedra that share corners with two equivalent OCu4 tetrahedra, corners with eight equivalent FCu4 tetrahedra, an edgeedge with one OCu4 tetrahedra, and edges with two equivalent FCu4 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cu2+ atoms.
NaTi6O12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms.
PbTa2O6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.46 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.
SW1 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are three shorter (2.37 Å) and one longer (2.49 Å) W–S bond lengths. S2- is bonded in a 4-coordinate geometry to four equivalent W2+ atoms.
Pd4Se crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to two equivalent Se atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Pd–Se bond lengths. Se is bonded in a 8-coordinate geometry to eight equivalent Pd atoms.
SZr is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.88 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Zr2+ atoms.
HfSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Si and five equivalent S atoms. All Hf–Si bond lengths are 2.79 Å. There are four shorter (2.65 Å) and one longer (2.84 Å) Hf–S bond lengths. Si is bonded to four equivalent Hf and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing SiHf4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.50 Å. S is bonded in a 5-coordinate geometry to five equivalent Hf atoms.
HfGeSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Se atoms. All Hf–Ge bond lengths are 2.85 Å. There are four shorter (2.81 Å) and one longer (2.96 Å) Hf–Se bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.63 Å. Se is bonded in a 5-coordinate geometry to five equivalent Hf atoms.
Li2Sn5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Li–Sn bond distances ranging from 3.01–3.22 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Li atoms.
USbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent Sb3- and five equivalent Te2- atoms. All U–Sb bond lengths are 3.28 Å. There are four shorter (3.18 Å) and one longer (3.28 Å) U–Te bond lengths. Sb3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.05 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent U5+ atoms.
ReSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Re4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.70 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Re4+ atoms.