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DOE OSTI2020

Materials Data on WCl6 by Materials Project

WCl6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three tungsten(vi) chloride molecules. W6+ is bonded in an octahedral geometry to six Cl1- atoms. All W–Cl bond lengths are 2.31 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

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DOE OSTI2020

Materials Data on SnI4 by Materials Project

SnI4 is Iron carbide-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight stannic iodide molecules. Sn4+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.70 Å) and three longer (2.71 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sn4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Sn4+ atom.

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Materials Data on SnBr4 by Materials Project

SnBr4 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(iv) bromide molecules. Sn4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Sn–Br bond lengths are 2.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

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DOE OSTI2020

Materials Data on UCl6 by Materials Project

UCl6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three hexachlorouranium molecules. U6+ is bonded in an octahedral geometry to six Cl1- atoms. All U–Cl bond lengths are 2.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one U6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GeI4 by Materials Project

GeI4 is Iron carbide-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight germanium tetraiodide molecules. Ge4+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.54 Å) and three longer (2.55 Å) Ge–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom.

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Materials Data on SiH4 by Materials Project

SiH4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silane molecules. Si4- is bonded in a tetrahedral geometry to four H1+ atoms. All Si–H bond lengths are 1.49 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom.

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Materials Data on SiH9C4F3 by Materials Project

(CH3)3SiCF3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two (trifluoromethyl)trimethylsilane molecules. Si4+ is bonded in a tetrahedral geometry to four C+2.50- atoms. There is three shorter (1.87 Å) and one longer (1.96 Å) Si–C bond length. There are three inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to one Si4+ and three F1- atoms to form distorted corner-sharing CSiF3 tetrahedra. All C–F bond lengths are 1.38 Å. In the second C+2.50- site, C+2.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C+2.50- site, C+2.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50- atom.

36 MATERIALS SCIENCE↗
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Materials Data on H8PtN2(ClO)2 by Materials Project

PtN2H8(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two azane;dichloroplatinum(2+);dihydrate molecules. Pt4+ is bonded in an octahedral geometry to two equivalent N3-, two equivalent O2-, and two equivalent Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. Both Pt–O bond lengths are 2.05 Å. Both Pt–Cl bond lengths are 2.34 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, 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 single-bond geometry to one Pt4+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.

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Materials Data on PCl3O by Materials Project

POCl3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.47 Å. All P–Cl bond lengths are 2.01 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

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Materials Data on CNCl by Materials Project

CNCl is Cyanogen Chloride structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two cyanogen chloride molecules. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.62 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.

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Materials Data on TiBr4 by Materials Project

TiBr4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tibr4 molecules. Ti4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Ti–Br bond lengths are 2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom.

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Materials Data on CI4 by Materials Project

CI4 is Iron carbide-like structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two periodomethane molecules. C4+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All C–I bond lengths are 2.18 Å. I1- is bonded in a single-bond geometry to one C4+ atom.

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Materials Data on CBrN by Materials Project

BrCN is Cyanogen Chloride structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH3F by Materials Project

SiH3F is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silane, fluoro- molecules. Si4+ is bonded in a tetrahedral geometry to three H1- and one F1- atom. There is two shorter (1.48 Å) and one longer (1.49 Å) Si–H bond length. The Si–F bond length is 1.64 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GeH3Cl by Materials Project

GeH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chlorogermane molecules. Ge2+ is bonded in a tetrahedral geometry to three H+0.33- and one Cl1- atom. All Ge–H bond lengths are 1.53 Å. The Ge–Cl bond length is 2.22 Å. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Ge2+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Ge2+ atom. Cl1- is bonded in a single-bond geometry to one Ge2+ atom.

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Materials Data on SiCl4 by Materials Project

SiCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrachlorosilane molecules. Si4+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Si–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

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Materials Data on CClF3 by Materials Project

CF3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four trifluoromethyl chloride molecules. C4+ is bonded in a tetrahedral geometry to one Cl1- and three F1- atoms. The C–Cl bond length is 1.75 Å. All C–F bond lengths are 1.35 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on WBr6 by Materials Project

WBr6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexabromotungsten molecules. W6+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All W–Br bond lengths are 2.48 Å. Br1- is bonded in a single-bond geometry to one W6+ atom.

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