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At least 235 records · Page 13
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DOE OSTI2020

Materials Data on ThF4 by Materials Project

ThF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.40 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Th4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Keatite structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.90 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.93 Å. F1- is bonded in a bent 150 degrees geometry to two Ni3+ atoms.

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Materials Data on Tl2Pt by Materials Project

PtTl2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Pt2- is bonded to two equivalent Pt2- and four equivalent Tl1+ atoms to form distorted corner-sharing PtTl4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. Both Pt–Pt bond lengths are 2.82 Å. All Pt–Tl bond lengths are 2.78 Å. Tl1+ is bonded in a distorted bent 150 degrees geometry to two equivalent Pt2- atoms.

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Materials Data on W2O7 by Materials Project

(WO3)4O2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight water molecules and one WO3 framework. In the WO3 framework, W is bonded to six equivalent O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All W–O bond lengths are 1.94 Å. O is bonded in a bent 150 degrees geometry to two equivalent W atoms.

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Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 1.81 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 2.01 Å. F1- is bonded in a distorted bent 150 degrees geometry to two Ni3+ atoms.

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Materials Data on CuO2F by Materials Project

CuO2F crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two CuO2F sheets oriented in the (0, 1, 0) direction. Cu is bonded in a square co-planar geometry to two equivalent O and two equivalent F atoms. Both Cu–O bond lengths are 1.87 Å. Both Cu–F bond lengths are 1.93 Å. O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. F is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.

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Materials Data on WO3 by Materials Project

WO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.

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Materials Data on Yb(Sb3Os)4 by Materials Project

YbOs4Sb12 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two ytterbium molecules and one OsSb3 framework. In the OsSb3 framework, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.65 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.

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Materials Data on NdNO4 by Materials Project

NdONO3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitric acid molecules and two NdO ribbons oriented in the (0, 1, 0) direction. In each NdO ribbon, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.16 Å) Nd–O bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Nd3+ atoms.

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Materials Data on IrO3 by Materials Project

IrO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ir is bonded to six O atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Ir–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ir atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on HgNO4 by Materials Project

HgONO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitric acid molecules and two HgO ribbons oriented in the (0, 1, 0) direction. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Hg–O bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.

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Materials Data on MnF3 by Materials Project

MnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Mn–F bond distances ranging from 1.85–2.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.

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