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DOE OSTI2020

Materials Data on Cr2N2O7 by Materials Project

Cr2O7N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four Cr2O7 clusters. In each Cr2O7 cluster, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCO6 by Materials Project

UO4CO2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight carbon dioxide molecules and four UO4 clusters. In each UO4 cluster, U is bonded to five O atoms to form distorted edge-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent U atoms. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu2(O3F2)4 by Materials Project

ZrCu2(O3F2)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZrCu2(O3F2)4 clusters. Zr is bonded to six F atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent CuO4F trigonal bipyramids. There are a spread of Zr–F bond distances ranging from 1.99–2.20 Å. Cu is bonded to four O and one F atom to form distorted CuO4F trigonal bipyramids that share a cornercorner with one ZrF6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.29 Å. The Cu–F bond length is 2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a water-like geometry to one Cu and one F atom. The O–F bond length is 1.41 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.32 Å. In the fourth 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 fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a single-bond geometry to one O atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Zr and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH20S6N5O9 by Materials Project

Ag(S2O3)3(NH4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty ammonium molecules and two Ag(S2O3)3 clusters. In each Ag(S2O3)3 cluster, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.06 Å. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.03 Å. All S–O bond lengths are 1.49 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. There are nine 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. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2H8N2O7 by Materials Project

(NH4)2Cr2O7 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Cr2O7 clusters. In each Cr2O7 cluster, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on UP2H15C5NO13 by Materials Project

UC5P2NH15O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC5P2NH15O13 clusters. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are five inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the second C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the third C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the fourth C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the fifth C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with three CH3O tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two CH3O tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2B12H24O35 by Materials Project

(MgB6H9O16)2(H2O)3 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen water molecules and twelve MgB6H9O16 clusters. In each MgB6H9O16 cluster, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent BO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Mg–O bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg, one B, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on FeTe3S3Cl3(OF2)9 by Materials Project

FeTe3S3Cl3(OF2)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeTe3S3Cl3(OF2)9 clusters. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TeOF5 octahedra and corners with three SClO2F tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Fe–O bond distances ranging from 1.89–2.28 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.87 Å. There is four shorter (1.88 Å) and one longer (1.89 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.86 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. The Te–O bond length is 1.86 Å. There is four shorter (1.88 Å) and one longer (1.89 Å) Te–F bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to two O2-, one Cl1-, and one F1- atom to form distorted SClO2F tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is one shorter (1.42 Å) and one longer (1.45 Å) S–O bond length. The S–Cl bond length is 1.97 Å. The S–F bond length is 1.57 Å. In the second S6+ site, S6+ is bonded to two O2-, one Cl1-, and one F1- atom to form distorted SClO2F tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.42 Å) and one longer (1.45 Å) S–O bond length. The S–Cl bond length is 1.98 Å. The S–F bond length is 1.57 Å. In the third S6+ site, S6+ is bonded to two O2-, one Cl1-, and one F1- atom to form distorted SClO2F tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.42 Å) and one longer (1.44 Å) S–O bond length. The S–Cl bond length is 1.97 Å. The S–F bond length is 1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. There are eighteen 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. In the sixth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os(SeBr6)2 by Materials Project

OsSe2Br12 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two OsSe2Br12 clusters. Os8+ is bonded to six Br1- atoms to form OsBr6 octahedra that share faces with two equivalent SeBr6 octahedra. All Os–Br bond lengths are 2.50 Å. Se2+ is bonded to six Br1- atoms to form distorted SeBr6 octahedra that share a faceface with one OsBr6 octahedra. There are a spread of Se–Br bond distances ranging from 2.41–2.98 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Os8+ and one Se2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Se2+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Os8+ and one Se2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnS6N2O21 by Materials Project

N2Sn(S2O7)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules and two Sn(S2O7)3 clusters. In each Sn(S2O7)3 cluster, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.09 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.44–1.64 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.44–1.63 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.44–1.63 Å. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.43–1.69 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S+4.67+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP6(N2O11)2 by Materials Project

CoP6(N2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoP6(N2O11)2 clusters. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.76 Å) and two longer (1.97 Å) Co–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.46–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.69 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.74 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.31 Å. In the second N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReS8NO2 by Materials Project

ReNS8O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ReNS8O2 cluster. Re7+ is bonded to six S1- atoms to form distorted edge-sharing ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.25–2.59 Å. N5+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.48 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to two S1- atoms. There are one shorter (1.99 Å) and one longer (2.06 Å) S–S bond lengths. In the second S1- site, S1- is bonded in a distorted water-like geometry to two S1- atoms. Both S–S bond lengths are 2.06 Å. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one Re7+ and one S1- atom. In the fourth S1- site, S1- is bonded in a distorted single-bond geometry to one Re7+, one S1-, and one O2- atom. The S–O bond length is 3.34 Å. In the fifth S1- site, S1- is bonded in a 1-coordinate geometry to two equivalent Re7+ and one N5+ atom. In the sixth S1- site, S1- is bonded in a 2-coordinate geometry to one Re7+ and one S1- atom. The S–S bond length is 2.03 Å. In the seventh S1- site, S1- is bonded in a 2-coordinate geometry to two S1- atoms. In the eighth S1- site, S1- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one S1- and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSb3F20 by Materials Project

BiSb3F20 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two BiSb3F20 clusters. Bi5+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.00 Å) and two longer (2.23 Å) Bi–F bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–F bond distances ranging from 1.87–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one BiF6 octahedra and a cornercorner with one SbF6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Sb–F bond distances ranging from 1.87–2.09 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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 Bi5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Bi5+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Sb5+ 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 Bi5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSClO10 by Materials Project

(FeSO7Cl)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six oxygen molecules and four FeSO7Cl clusters. In each FeSO7Cl cluster, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.61–1.89 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.63 Å. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a single-bond geometry to one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrS2O13 by Materials Project

ZrS2O13 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrS2O13 cluster. Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.42 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Zr and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.33 Å) O–O bond length. In the eleventh O site, O is bonded in a single-bond geometry to one Zr atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Mo(OF4)5 by Materials Project

MoTe4(OF4)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoTe4(OF4)5 clusters. Mo6+ is bonded to five O2- atoms to form distorted MoO5 square pyramids that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Mo–O bond distances ranging from 1.68–1.98 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.92 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.90 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.91 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.88 Å. There is four shorter (1.87 Å) and one longer (1.92 Å) Te–F bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. There are twenty 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. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗