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DOE OSTI2020

Materials Data on SbBr3 by Materials Project

SbBr3 is Ammonia-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four antimony tribromide molecules. Sb3+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are two shorter (2.55 Å) and one longer (2.57 Å) Sb–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuTe2O5 by Materials Project

CuTe2O5 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.39 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbS8Cl3 by Materials Project

SbCl3(S)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two antimony trichloride molecules and two octasulfur molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2O3 by Materials Project

K4SbO3Sb crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two antimony molecules and two K4SbO3 sheets oriented in the (0, 0, 1) direction. In each K4SbO3 sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.19 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.95 Å. In the fourth K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All K–O bond lengths are 2.56 Å. Sb1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.93 Å. O2- is bonded to five K1+ and one Sb1+ atom to form a mixture of distorted face and corner-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–60°.

36 MATERIALS SCIENCE↗
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Materials Data on Ga(SbCl)4 by Materials Project

(Sb)4GaCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of thirty-two antimony molecules and eight GaCl4 clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Ga–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Te3O8 by Materials Project

Zn2Te3O8 is Antimony trioxide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.70 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.12 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi25O39 by Materials Project

TlBi25O39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with eleven BiO5 square pyramids. There are a spread of Tl–O bond distances ranging from 2.18–2.21 Å. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.61 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.62 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.63 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.56 Å. In the eighth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.73 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.57 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.36 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. In the twentieth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.71 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.77 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.45 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.42 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.13 Å) Bi–O bond lengths. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form distorted corner-sharing OTlBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra.

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Materials Data on Sb(S8I)3 by Materials Project

Sb(S)24(I)3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three antimony molecules, nine hydriodic acid molecules, and nine octasulfur molecules.

36 MATERIALS SCIENCE↗
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Materials Data on SbBr3 by Materials Project

SbBr3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four antimony tribromide molecules. Sb3+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.55 Å) and two longer (2.56 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2O3 by Materials Project

Bi2O3 is Antimony trioxide structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CuTeO3 by Materials Project

CuTeO3 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.59 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga(SbBr)4 by Materials Project

(Sb)4GaBr4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of thirty-two antimony molecules and eight GaBr4 clusters. In each GaBr4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPC3S3N3Cl3O by Materials Project

C3PN3S3OSbCl3 crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of eight antimony trichloride molecules and eight phosphoryl isothiocyanate molecules.

36 MATERIALS SCIENCE↗
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Materials Data on SbH12C4NF4 by Materials Project

CH3C3NH8SbF3HF crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four antimony trifluoride molecules, four hydrofluoric acid molecules, four methane molecules, and four trimethylamine molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2GdSbO6 by Materials Project

Ba2GdSbO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four gadolinium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.30 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2LuSbO6 by Materials Project

Lu(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two antimony molecules, two lutetium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.35 Å) and two longer (2.36 Å) Ba–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. Both O–Ba bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SbRu2C6Cl7O6 by Materials Project

(RuC3O3Cl2)2SbCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four antimony trichloride molecules and four RuC3O3Cl2 clusters. In two of the RuC3O3Cl2 clusters, Ru3+ is bonded to three C+2.67+ and three Cl1- atoms to form distorted edge-sharing RuC3Cl3 octahedra. There is one shorter (1.90 Å) and two longer (1.91 Å) Ru–C bond length. There are a spread of Ru–Cl bond distances ranging from 2.43–2.49 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ru3+ atoms. In two of the RuC3O3Cl2 clusters, Ru3+ is bonded to three C+2.67+ and three Cl1- atoms to form distorted edge-sharing RuC3Cl3 octahedra. There are a spread of Ru–C bond distances ranging from 1.89–1.92 Å. There are one shorter (2.42 Å) and two longer (2.49 Å) Ru–Cl bond lengths. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ru3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sb8Cl27F13 by Materials Project

SbCl3Sb3Cl10F3(Sb2Cl7F5)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one antimony trichloride molecule; one Sb3Cl10F3 cluster; and one Sb2Cl7F5 ribbon oriented in the (1, 0, 0) direction. In the Sb3Cl10F3 cluster, there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted octahedral geometry to four Cl1- and two F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.35–2.44 Å. There is one shorter (1.94 Å) and one longer (2.03 Å) Sb–F bond length. In the second Sb5+ site, Sb5+ is bonded in a 1-coordinate geometry to two Cl1- and two F1- atoms. There are one shorter (2.37 Å) and one longer (2.87 Å) Sb–Cl bond lengths. There are one shorter (1.92 Å) and one longer (2.48 Å) Sb–F bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.33–2.51 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cl1- and one F1- atom. There are one shorter (2.03 Å) and one longer (2.91 Å) Cl–Cl bond lengths. The Cl–F bond length is 3.40 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the Sb2Cl7F5 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.86 Å. There are a spread of Sb–F bond distances ranging from 1.90–1.92 Å. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.34 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.39 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Sb–F bond length. In the fourth Sb5+ site, Sb5+ is bonded in a distorted trigonal bipyramidal geometry to two Cl1- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.88–1.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.30 Å) and one longer (3.50 Å) Cl–F bond lengths. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and one F1- atom. The Cl–F bond length is 3.20 Å. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.01 Å. There are one shorter (3.31 Å) and one longer (3.33 Å) Cl–F bond lengths. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cl1- and one F1- atom. The Cl–Cl bond length is 2.02 Å. The Cl–F bond length is 3.39 Å. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom.

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