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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three 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 are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. There are seven 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 equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Nb–O bond distances ranging from 1.86–1.89 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent NbO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms.

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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are three 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 1.62–1.64 Å. 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 1.61–1.63 Å. In the third 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 1.61–1.63 Å. There are nine 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 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 linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on Ni2O3 by Materials Project

Ni2O3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.80–1.90 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.82–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ni3+ atoms.

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Materials Data on Fe3N by Materials Project

Fe3N is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Fe is bonded in a bent 120 degrees geometry to two equivalent N atoms. Both Fe–N bond lengths are 1.90 Å. N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°.

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Materials Data on Ni3N by Materials Project

Ni3N is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ni1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.88 Å. N3- is bonded to six equivalent Ni1+ atoms to form corner-sharing NNi6 octahedra. The corner-sharing octahedral tilt angles are 49°.

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Materials Data on Si2N3 by Materials Project

Si2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Si4+ is bonded to four N+2.67- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.76 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the second N+2.67- site, N+2.67- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on ZnCl2 by Materials Project

ZnCl2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. All Zn–Cl bond lengths are 2.30 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.

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Materials Data on Ge7O16 by Materials Project

Ge7O16 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent O atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.78 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three equivalent GeO4 tetrahedra and edges with three equivalent GeO6 octahedra. There is three shorter (1.85 Å) and three longer (1.99 Å) Ge–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ge atoms.

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Materials Data on Sn4SF6 by Materials Project

Sn4SF6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 2-coordinate geometry to one S2- and three F1- atoms. The Sn–S bond length is 2.68 Å. There are a spread of Sn–F bond distances ranging from 2.14–2.70 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.21 Å) and three longer (2.64 Å) Sn–F bond lengths. S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms.

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Materials Data on TaO10 by Materials Project

(TaO3)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two oxygen molecules; one trioxidane molecule; and one TaO3 sheet oriented in the (0, 0, 1) direction. In the TaO3 sheet, Ta is bonded to five O atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.79–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms.

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Materials Data on Fe4O13 by Materials Project

(FeO3)8O2 is Upper Bainite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional and consists of two water molecules and one FeO3 framework. In the FeO3 framework, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.

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Materials Data on FeO2 by Materials Project

FeO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.82 Å) and two longer (1.88 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Fe atoms.

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Materials Data on Se2NO6 by Materials Project

NSe2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four NSe2O6 ribbons oriented in the (1, 0, 0) direction. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.85 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–2.40 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Se atoms. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one N and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three 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 1.60–1.64 Å. 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 1.60–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are five 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 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 linear 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 PdF4 by Materials Project

PdF4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Pd–F bond distances ranging from 1.88–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pd4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pd4+ atoms.

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Materials Data on P2S2O3 by Materials Project

P2S2O3 is alpha Po structured and crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four P2S2O3 clusters. P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.87 Å. All P–O bond lengths are 1.64 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

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Materials Data on PtF4 by Materials Project

PtF4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Pt4+ is bonded to six F1- atoms to form corner-sharing PtF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Pt–F bond distances ranging from 1.90–2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pt4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pt4+ atoms.

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