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DOE OSTI2020

Materials Data on NbPCl8O by Materials Project

NbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbPOCl8 clusters. Nb5+ is bonded to one O2- and five Cl1- atoms to form NbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Nb–O bond length is 2.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.29–2.39 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl5O octahedra. The corner-sharing octahedral tilt angles are 32°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NiSO8 by Materials Project

NiSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiSO8 clusters. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.75–2.17 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Ni atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on FeSO8 by Materials Project

FeSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two FeSO8 clusters. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.75–1.96 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Fe atom. In the eighth O site, O is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗
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Materials Data on ReO2F3 by Materials Project

ReO2F3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four ReO2F3 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.13 Å) Re–F bond lengths. In the second Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.87–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MnCu8Sb3S13N6 by Materials Project

MnN6Cu8Sb3S13 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight MnN6 clusters and one Cu8Sb3S13 framework. In each MnN6 cluster, Mn7+ is bonded in an octahedral geometry to six equivalent N+1.67- atoms. All Mn–N bond lengths are 1.84 Å. N+1.67- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu8Sb3S13 framework, there are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.58 Å) Cu–S bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.57 Å) Cu–S bond lengths. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with eight CuS4 trigonal pyramids. All Sb–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.75+ atoms.

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Materials Data on FeCu8Sb3S13N6 by Materials Project

FeN6Cu8Sb3S13 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight FeN6 clusters and one Cu8Sb3S13 framework. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+1.67- atoms. All Fe–N bond lengths are 1.85 Å. N+1.67- is bonded in a single-bond geometry to one Fe3+ atom. In the Cu8Sb3S13 framework, there are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.27 Å) and one longer (2.57 Å) Cu–S bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.58 Å) Cu–S bond lengths. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with eight CuS4 trigonal pyramids. All Sb–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on VSO8 by Materials Project

VSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two VSO8 clusters. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–2.21 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one V and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one S atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on SNClO by Materials Project

NSOCl is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tc3C4NCl6 by Materials Project

(TcCl2)3C4N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four C4N clusters and four TcCl2 clusters. In each C4N cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. N3- is bonded in a 4-coordinate geometry to four C4+ atoms. In each TcCl2 cluster, there are three inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.30–2.37 Å. In the second Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Tc–Cl bond lengths. In the third Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.31–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tc+2.33- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom.

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Materials Data on ZrI4 by Materials Project

ZrI4 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrI4 cluster. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six I1- atoms to form ZrI6 octahedra that share an edgeedge with one ZrI6 octahedra and an edgeedge with one ZrI5 trigonal bipyramid. There are a spread of Zr–I bond distances ranging from 2.73–3.08 Å. In the second Zr4+ site, Zr4+ is bonded to five I1- atoms to form edge-sharing ZrI5 trigonal bipyramids. There are a spread of Zr–I bond distances ranging from 2.71–3.07 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on PNClF by Materials Project

PNClF crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PNClF clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 2.00 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 1.99 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight S clusters. there are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.09 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.09 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
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Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two S clusters. there are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth S site, S is bonded in a water-like geometry to two S atoms.

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Materials Data on PBrNF by Materials Project

PFNBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PFNBr clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu(Mo2O9)6 by Materials Project

U(Mo2O7)6CuO12 is Modderite-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three CuO12 clusters and three U(Mo2O7)6 clusters. In each CuO12 cluster, Cu is bonded in an octahedral geometry to six equivalent O atoms. All Cu–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In each U(Mo2O7)6 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.43 Å) and six longer (2.46 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TeBrO3F5 by Materials Project

TeO3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeO3BrF5 clusters. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Br5+ atom. The O–Br bond length is 2.01 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MgU2(AsO8)2 by Materials Project

MgO4(UAsO6)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgO4 clusters and two UAsO6 sheets oriented in the (1, 0, 0) direction. In each MgO4 cluster, Mg is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Mg–O bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Mg atom. In each UAsO6 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.54 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent U and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom.

36 MATERIALS SCIENCE↗
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Materials Data on CoSO8 by Materials Project

CoSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoSO8 clusters. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.71–1.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one S atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Co atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.

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