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DOE OSTI2020

Materials Data on As2Se3S3(NF3)4 by Materials Project

Se(NS)2AsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four Se(NS)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsSe2S(NF3)2 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ and one F1- atom. The Se–F bond length is 2.77 Å. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N+3.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each Se(NS)2 cluster, there are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.50+ atom.

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DOE OSTI2020

Materials Data on LiAsH6(OF2)3 by Materials Project

Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HClO4 by Materials Project

HClO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of sixteen HClO4 clusters. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ReSbOF10 by Materials Project

Re2O2F9Sb2F11 is Tetraauricupride structured and crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of one Re2O2F9 cluster and one Sb2F11 cluster. In the Re2O2F9 cluster, Re7+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing ReOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.84–2.13 Å. O2- is bonded in a single-bond geometry to one Re7+ atom. There are five 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 equivalent 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. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the Sb2F11 cluster, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is five shorter (1.90 Å) and one longer (2.08 Å) Sb–F bond length. There are six 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 linear geometry to two equivalent Sb5+ atoms. 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+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

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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 PbCl2O7 by Materials Project

PbO7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four PbO7Cl2 clusters. Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.47 Å) and two longer (2.71 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one Cl atom. The O–Cl bond length is 1.55 Å. In the fourth O site, O is bonded in a single-bond geometry to one Pb atom. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BH5NCl by Materials Project

BNH5Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four BNH5Cl clusters. B3+ is bonded in a tetrahedral geometry to one N3-, two equivalent H+0.20+, and one Cl1- atom. The B–N bond length is 1.59 Å. Both B–H bond lengths are 1.21 Å. The B–Cl bond length is 1.90 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.20+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.20+ sites. In the first H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one B3+ atom. Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ir4 by Materials Project

Sc11Ir4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ir clusters and one Sc16Ir7 framework. In each Sc6Ir cluster, Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.66 Å. Ir is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ir7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted corner and edge-sharing ScIr4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Ir bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Sc–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbCl4F by Materials Project

SbCl4F crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two SbCl4F clusters. Sb5+ is bonded to four Cl1- and two equivalent F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.33 Å) and one longer (2.34 Å) Sb–Cl bond lengths. There are one shorter (2.14 Å) and one longer (2.15 Å) Sb–F bond lengths. There are four 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 distorted single-bond geometry to one Sb5+ atom. F1- is bonded in a linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on P10Au7I by Materials Project

(AuP2)2Au5P6I crystallizes in the trigonal P-31m space group. The structure is three-dimensional and consists of two AuP2 clusters and one Au5P6I framework. In each AuP2 cluster, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.35 Å. P+0.20+ is bonded in a single-bond geometry to one Au+0.14- atom. In the Au5P6I framework, there are two inequivalent Au+0.14- sites. In the first Au+0.14- site, Au+0.14- is bonded to three equivalent P+0.20+ and one I1- atom to form distorted corner-sharing AuP3I trigonal pyramids. All Au–P bond lengths are 2.38 Å. The Au–I bond length is 3.10 Å. In the second Au+0.14- site, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.37 Å. P+0.20+ is bonded in a bent 120 degrees geometry to two Au+0.14- atoms. I1- is bonded in a linear geometry to two equivalent Au+0.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ru4 by Materials Project

Sc11Ru4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ru clusters and one Sc16Ru7 framework. In each Sc6Ru cluster, Sc is bonded in a single-bond geometry to one Ru atom. The Sc–Ru bond length is 2.65 Å. Ru is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ru7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing ScRu4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.97 Å) Sc–Ru bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ru atoms. All Sc–Ru bond lengths are 2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ru site, Ru is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScI5N3 by Materials Project

ScNI4IN2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four IN2 clusters and four ScNI4 ribbons oriented in the (1, 0, 0) direction. In each IN2 cluster, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.89 Å. I1- is bonded in a water-like geometry to two equivalent N1+ atoms. In each ScNI4 ribbon, Sc2+ is bonded in a 1-coordinate geometry to four I1- atoms. There are a spread of Sc–I bond distances ranging from 2.67–3.01 Å. N1+ is bonded in a distorted water-like geometry to two equivalent I1- atoms. Both N–I bond lengths are 2.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Sc2+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr11Os4 by Materials Project

Zr11Os4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Zr6Os clusters and one Zr16Os7 framework. In each Zr6Os cluster, Zr is bonded in a single-bond geometry to one Os atom. The Zr–Os bond length is 2.72 Å. Os is bonded in an octahedral geometry to six equivalent Zr atoms. In the Zr16Os7 framework, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four Os atoms to form a mixture of distorted edge and corner-sharing ZrOs4 tetrahedra. There are one shorter (2.74 Å) and three longer (3.00 Å) Zr–Os bond lengths. In the second Zr site, Zr is bonded in a trigonal planar geometry to three equivalent Os atoms. All Zr–Os bond lengths are 2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc11Os4 by Materials Project

Sc16Os7Sc6Os crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Os clusters and one Sc16Os7 framework. In each Sc6Os cluster, Sc is bonded in a single-bond geometry to one Os atom. The Sc–Os bond length is 2.66 Å. Os is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Os7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal planar geometry to three equivalent Os atoms. All Sc–Os bond lengths are 2.74 Å. In the second Sc site, Sc is bonded to four Os atoms to form a mixture of distorted corner and edge-sharing ScOs4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Os bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P10Au7I by Materials Project

(AuP2)2Au5P6I crystallizes in the hexagonal P-62m space group. The structure is one-dimensional and consists of two AuP2 clusters and one Au5P6I ribbon oriented in the (0, 0, 1) direction. In each AuP2 cluster, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.35 Å. P+0.20+ is bonded in a single-bond geometry to one Au+0.14- atom. In the Au5P6I ribbon, there are two inequivalent Au+0.14- sites. In the first Au+0.14- site, Au+0.14- is bonded to three equivalent P+0.20+ and one I1- atom to form distorted corner-sharing AuP3I trigonal pyramids. All Au–P bond lengths are 2.38 Å. The Au–I bond length is 3.07 Å. In the second Au+0.14- site, Au+0.14- is bonded in a bent 150 degrees geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.37 Å. P+0.20+ is bonded in a water-like geometry to two Au+0.14- atoms. I1- is bonded in a linear geometry to two equivalent Au+0.14- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CSNO3 by Materials Project

CNSO3 is beta Polonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CNSO3 clusters. C3+ is bonded in a distorted bent 120 degrees geometry to one N5+ and one O2- atom. The C–N bond length is 1.29 Å. The C–O bond length is 1.31 Å. N5+ is bonded in a water-like geometry to one C3+ and one S2- atom. The N–S bond length is 1.65 Å. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.42–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C3+ and 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.

36 MATERIALS SCIENCE↗
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Materials Data on CIClF4 by Materials Project

CIClF4 is Ammonia-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight CIClF4 clusters. C is bonded in a trigonal non-coplanar geometry to one I and three F atoms. The C–I bond length is 2.25 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. I is bonded in a distorted T-shaped geometry to one C, one Cl, and one F atom. The I–Cl bond length is 2.45 Å. The I–F bond length is 2.06 Å. Cl is bonded in a single-bond geometry to one I atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
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Materials Data on W6CCl18 by Materials Project

W6CCl18 is Magnesium structured and crystallizes in the hexagonal P-62c space group. The structure is zero-dimensional and consists of two W6CCl18 clusters. W+3.67+ is bonded to one C4- and five Cl1- atoms to form a mixture of face, edge, and corner-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 43°. The W–C bond length is 2.17 Å. There are three shorter (2.40 Å) and two longer (2.44 Å) W–Cl bond lengths. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms.

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