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DOE OSTI2020

Materials Data on SbH5(Cl3O)2 by Materials Project

SbCl6H5O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two molecular hydrogen;dihydrate molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. 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 single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ 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.

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Materials Data on H(C3N2)4 by Materials Project

(C3N2)8H2 is alpha carbon monoxide-like structured and crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one hydrogen molecule and one C3N2 cluster. In the C3N2 cluster, C+1.92+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. N3- is bonded in a trigonal planar geometry to three equivalent C+1.92+ atoms.

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Materials Data on BiN3O14 by Materials Project

(BiN3O11)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and one BiN3O11 cluster. In the BiN3O11 cluster, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are eleven 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 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Bi and one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Bi and one O atom.

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Materials Data on S3N by Materials Project

NS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules and eight NS2 clusters. In each NS2 cluster, N2- is bonded in a bent 150 degrees geometry to two equivalent S+0.67+ atoms. Both N–S bond lengths are 1.62 Å. S+0.67+ is bonded in a single-bond geometry to one N2- atom.

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Materials Data on C2SeNClO2 by Materials Project

CNCOSeOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four hydrogen cyanide molecules, and four SeOCl clusters. In each SeOCl cluster, Se2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.65 Å. The Se–Cl bond length is 2.24 Å. O2- is bonded in a single-bond geometry to one Se2- atom. Cl1- is bonded in a single-bond geometry to one Se2- atom.

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Materials Data on Re3S4O9 by Materials Project

Re3S4O3(O2)3 is High-temperature superconductor structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrogen peroxide molecules and three Re3S4O3 clusters. In each Re3S4O3 cluster, Re6+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are three shorter (2.39 Å) and one longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. O2- is bonded in a single-bond geometry to one Re6+ atom.

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Materials Data on Zr6B(Cl3O4)6 by Materials Project

Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.

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Materials Data on MoS6 by Materials Project

MoS6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and two MoS4 clusters. In each MoS4 cluster, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S1- atoms. All Mo–S bond lengths are 2.33 Å. S1- is bonded in a distorted single-bond geometry to one Mo6+ and one S1- atom. The S–S bond length is 2.09 Å.

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Materials Data on AlSO10 by Materials Project

AlSO8O2 is Brookite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two AlSO8 clusters. In each AlSO8 cluster, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.17 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. There are eight 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 bent 120 degrees geometry to one Al and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one S atom.

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Materials Data on NbC4N3O13 by Materials Project

(NbCO7)2(N2)3(CO2)4(CO)2O2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight carbon dioxide molecules, four formaldehyde molecules, two hydrogen peroxide molecules, and four NbCO7 clusters. In each NbCO7 cluster, Nb5+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.31 Å. C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom.

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Materials Data on Gd(NO5)3 by Materials Project

GdN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two GdN3O11 clusters. In each GdN3O11 cluster, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.74 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the fourth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the fifth O site, O is bonded in an L-shaped geometry to one Gd and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a water-like geometry to one Gd and one N atom. In the eighth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Gd and one N atom.

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Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two SnCl2 clusters. In each SnCl2 cluster, Sn is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.55–2.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

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Materials Data on Tb(NO5)3 by Materials Project

TbN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two TbN3O11 clusters. In each TbN3O11 cluster, Tb is bonded in a distorted hexagonal pyramidal geometry to seven O atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.79 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the second O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tb and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the seventh O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a water-like geometry to one Tb and one N atom. In the tenth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom.

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Materials Data on TeINO10 by Materials Project

(NTeO7I)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and two NTeO7I clusters. In each NTeO7I cluster, N is bonded in a water-like geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.72 Å) N–O bond length. Te is bonded in a tetrahedral geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.80–1.95 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a single-bond geometry to one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Te and one I atom. The O–I bond length is 2.05 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one N and one Te atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. I is bonded in a trigonal non-coplanar geometry to three O atoms.

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Materials Data on SbH5(Cl3O)2 by Materials Project

SbCl6H5O2 is Halite, Rock Salt-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. 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 single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on VH6(OF)3 by Materials Project

VOF3(H2)3O2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules, one hydrogen peroxide molecule, and one VOF3 cluster. In the VOF3 cluster, V3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The V–O bond length is 1.60 Å. All V–F bond lengths are 1.76 Å. O2- is bonded in a single-bond geometry to one V3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrBiBr5O8 by Materials Project

(SrO7Br2)2(Bi)2O2(Br)6 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydrobromic acid molecules, two hydrogen peroxide molecules, and two SrO7Br2 clusters. In each SrO7Br2 cluster, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Br+2.60+ atoms. Both O–Br bond lengths are 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. Br+2.60+ is bonded in a single-bond geometry to one O2- atom.

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Materials Data on CuC2(NCl2)2 by Materials Project

CuCl4(CN)2 is Cubane-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

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