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DOE OSTI2020

Materials Data on SiH3I by Materials Project

H3SiI is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four iodosilane molecules. Si4+ is bonded in a tetrahedral geometry to three H1- and one I1- atom. All Si–H bond lengths are 1.49 Å. The Si–I bond length is 2.48 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. I1- is bonded in a single-bond geometry to one Si4+ atom.

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Materials Data on Si(PH2)4 by Materials Project

Si(PH2)4 is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 214424-22-3 molecules. Si4- is bonded in a tetrahedral geometry to four P1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Si–P bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. In the second P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. In the third P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. In the fourth P1- site, P1- is bonded in a distorted T-shaped geometry to one Si4- and two H1+ atoms. Both P–H bond lengths are 1.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one P1- atom.

36 MATERIALS SCIENCE↗
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.

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Materials Data on GeCl4 by Materials Project

GeCl4 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 tetrachloride molecules. Ge4+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.13 Å) and three longer (2.14 Å) Ge–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TiCl4 by Materials Project

TiCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four titanium tetrachloride molecules. Ti4+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.18 Å) and one longer (2.19 Å) Ti–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MnH8(BrO2)2 by Materials Project

MnH8(O2Br)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four manganese(ii) bromide tetrahydrate molecules. Mn2+ is bonded in an octahedral geometry to four O2- and two Br1- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Mn–Br bond lengths. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.

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Materials Data on RuO4 by Materials Project

RuO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ruthenium(iv) hydroxide molecules. Ru is bonded in a tetrahedral geometry to four O atoms. All Ru–O bond lengths are 1.71 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ru atom. In the second O site, O is bonded in a single-bond geometry to one Ru atom.

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Materials Data on RuO4 by Materials Project

RuO4 is Silicon tetrafluoride-like structured and crystallizes in the cubic P-43n space group. The structure is zero-dimensional and consists of eight ruthenium(iv) hydroxide molecules. Ru is bonded in a tetrahedral geometry to four equivalent O atoms. All Ru–O bond lengths are 1.71 Å. O is bonded in a single-bond geometry to one Ru atom.

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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.

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Materials Data on P4PtF12 by Materials Project

Pt(PF3)4 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two platinum, tetrakis(phosphorus trifluoride)- molecules. Pt2- is bonded in a tetrahedral geometry to four equivalent P+3.50+ atoms. All Pt–P bond lengths are 2.26 Å. P+3.50+ is bonded in a 3-coordinate geometry to one Pt2- and three equivalent F1- atoms. All P–F bond lengths are 1.58 Å. F1- is bonded in a single-bond geometry to one P+3.50+ atom.

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Materials Data on PH9AuC3ClO3 by Materials Project

AuC3PH9O3Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight akos030621936 molecules. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.24 Å. The Au–Cl bond length is 2.34 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 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. P5+ is bonded to one Au1- and three O2- atoms to form distorted PAuO3 tetrahedra that share corners with three CH3O tetrahedra. There is two shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.

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Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. O2- is bonded in a single-bond geometry to one C4+ atom.

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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.

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Materials Data on MoF6 by Materials Project

MoF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Mo–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on HfI4 by Materials Project

HfI4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hafnium iodide molecules. Hf4+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Hf–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Hf4+ 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↗
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Materials Data on SiSe2 by Materials Project

SiSe2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is zero-dimensional and consists of four $l^{1}-selanyl(selanylidene)silicon molecules. Si4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Si–Se bond lengths are 2.09 Å. Se2- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TiBr4 by Materials Project

TiBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight tibr4 molecules. Ti4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Ti–Br bond lengths are 2.34 Å. There are two 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.

36 MATERIALS SCIENCE↗