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At least 217 records · Page 12
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DOE OSTI2020

Materials Data on LiNbWO7 by Materials Project

Li2O2(NbWO6)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two Li2O2 ribbons oriented in the (1, 0, 0) direction and one NbWO6 framework. In each Li2O2 ribbon, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.90 Å. O is bonded in a bent 150 degrees geometry to two equivalent Li atoms. In the NbWO6 framework, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are four shorter (1.99 Å) and two longer (2.03 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 four 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 equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees 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.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees 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. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three 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 equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on HgSN3 by Materials Project

HgN3S crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two HgN3S sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four N atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second N site, N is bonded in a bent 120 degrees geometry to one Hg2+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a bent 120 degrees geometry to two N atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are three 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 equivalent Si4+ atoms.

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Materials Data on O2 by Materials Project

O2 is Cubic alpha N2 structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trioxidane molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.

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Materials Data on SnF2 by Materials Project

SnF2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.37 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ 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. Both Hg–O bond lengths are 2.01 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.

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Materials Data on B(HO)2 by Materials Project

B(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dihydroxyboron molecules. B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one B and one H atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one H atom.

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Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the tetragonal P4/mcc 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 1.63 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. 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 equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms.

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Materials Data on PNO by Materials Project

PON1 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. There is one shorter (1.60 Å) and one longer (1.62 Å) P–O bond length. N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

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Materials Data on GeF2 by Materials Project

GeF2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ge2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ge–F bond distances ranging from 1.89–2.31 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ge2+ atoms.

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Materials Data on InOF2 by Materials Project

InOF2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. In is bonded to two equivalent O and four equivalent F atoms to form distorted corner-sharing InO2F4 pentagonal pyramids. Both In–O bond lengths are 2.14 Å. There are two shorter (2.13 Å) and two longer (2.17 Å) In–F bond lengths. O is bonded in a bent 150 degrees geometry to two equivalent In atoms. F is bonded in a bent 150 degrees geometry to two equivalent In atoms.

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Materials Data on Li3Sn2(PO3)7 by Materials Project

Li3Sn2(PO3)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.75 Å. In the third Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.88 Å) Li–O bond length. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.75 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.79 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

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Materials Data on O2 by Materials Project

O2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four trioxidane molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.

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Materials Data on NiS2 by Materials Project

NiS2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NiS2 sheet oriented in the (-1, 0, 1) direction. Ni4+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ni–S bond lengths. S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ni4+ atoms.

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Materials Data on HfF4 by Materials Project

HfF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.08–2.19 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.06–2.15 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 Hf4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Hf4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Hf4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Hf4+ atoms.

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