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DOE OSTI2020

Materials Data on SnCl4 by Materials Project

SnCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tin tetrachloride molecules. Sn4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Sn–Cl bond lengths are 2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtF6 by Materials Project

PtF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PtF6 clusters. Pt6+ is bonded in an octahedral geometry to six F1- atoms. All Pt–F bond lengths are 1.90 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Pt6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WF6 by Materials Project

WF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tungsten hexafluoride molecules. W6+ is bonded in an octahedral geometry to six F1- atoms. All W–F bond lengths are 1.88 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BN(OF2)2 by Materials Project

NO2BF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoF6 by Materials Project

MoF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six F1- atoms. All Mo–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeBr4 by Materials Project

GeBr4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four germanium tetrabromide molecules. Ge4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Ge–Br bond lengths are 2.31 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiBr4 by Materials Project

SiBr4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrabromosilane molecules. Si4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Si–Br bond lengths are 2.21 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Si4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Si4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CCl4 by Materials Project

CCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two carbon tetrachloride molecules. C4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All C–Cl bond lengths are 1.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PO4 by Materials Project

PO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoric acid molecules. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCl4 by Materials Project

VCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four vanadium(iv) chloride molecules. V4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All V–Cl bond lengths are 2.14 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH12C4NF4 by Materials Project

N(CH3)4AlF4 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one tetramethylammonium molecule and one AlF4 cluster. In the AlF4 cluster, Al3+ is bonded in a tetrahedral geometry to four F1- atoms. All Al–F bond lengths are 1.70 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpF6 by Materials Project

NpF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hexafluoroneptunium molecules. Np6+ is bonded in an octahedral geometry to six F1- atoms. All Np–F bond lengths are 2.01 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuF6 by Materials Project

RuF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 13693-08-8 molecules. Ru6+ is bonded in an octahedral geometry to six F1- atoms. All Ru–F bond lengths are 1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReF6 by Materials Project

ReF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four rhenium hexafluoride molecules. Re6+ is bonded in an octahedral geometry to six F1- atoms. All Re–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgO by Materials Project

HgO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBC4NF9 by Materials Project

KC4NF9B crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four boron molecules and one KC4NF9 framework. In the KC4NF9 framework, K1+ is bonded in a 10-coordinate geometry to one N3- and nine F1- atoms. The K–N bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.76–3.06 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. N3- is bonded in a linear geometry to one K1+ and one C2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH8SNO6 by Materials Project

NaH4SO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonium molecules and two NaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each NaH4SO6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. 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 distorted single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InH3(SO4)3 by Materials Project

(Na3InH2(SO4)3)2H2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of six hydrogen molecules and one Na3InH2(SO4)3 framework. In the Na3InH2(SO4)3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.75 Å. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.61 Å. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.61 Å. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. There are four inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. All In–O bond lengths are 2.18 Å. In the second In2+ site, In2+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.17 Å. In the third In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) In–O bond lengths. In the fourth In2+ site, In2+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Na1+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ atom. There are three inequivalent S+5.33+ sites. In the first S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one In2+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In2+, and one S+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In2+, and one S+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+5.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+5.33+ atom.

36 MATERIALS SCIENCE↗