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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one SiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.53–1.64 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. 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 single-bond geometry to one Si4+ atom. 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 120 degrees geometry to two Si4+ atoms.

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Materials Data on Sn2OF2 by Materials Project

Sn2OF2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Sn2OF2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Sn–O bond lengths are 2.13 Å. Both Sn–F bond lengths are 2.41 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one O2- and two equivalent F1- atoms. The Sn–O bond length is 2.09 Å. Both Sn–F bond lengths are 2.18 Å. O2- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Pnma 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 one shorter (1.62 Å) and three 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 one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. 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 seven 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 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 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 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 Se2O5 by Materials Project

Se2O5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Se2O5 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.62–1.94 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the tetragonal P4_2/mmc 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 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four equivalent 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 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 120 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 SbO2 by Materials Project

SbO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sb is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.02 Å) and three longer (2.62 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six equivalent Sb atoms to form edge-sharing OSb6 octahedra. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 trigonal pyramids. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. 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 Te2SO7 by Materials Project

Te2O3SO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two sulfuric acid molecules and one Te2O3 sheet oriented in the (0, 1, 0) direction. In the Te2O3 sheet, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Si4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.85 Å) Si–O bond length. 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 P2O3 by Materials Project

P2O3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two tetraphosphorus hexaoxide molecules. there are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) P–O bond length. In the second P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.67 Å. In the third P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms.

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Materials Data on PbS by Materials Project

PbS crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (1, 0, 0) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.61 Å) and two longer (2.71 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three S2- atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pb2+ atoms to form distorted edge-sharing SPb4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Pb2+ atoms.

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Materials Data on Th(NF2)4 by Materials Project

ThF4N2(NF2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four difluoroamine molecules; two nitrogen molecules; and one ThF4 ribbon oriented in the (1, 0, 0) direction. In the ThF4 ribbon, Th4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Th–F bond distances ranging from 2.10–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms.

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Materials Data on Bi2Te by Materials Project

Bi2Te crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Bi1+ is bonded in a bent 150 degrees geometry to two equivalent Te2- atoms. Both Bi–Te bond lengths are 3.17 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Bi1+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the orthorhombic Pmna 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 1.62–1.65 Å. 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 (1.65 Å) Si–O bond length. 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 1.62–1.66 Å. There are eight 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 Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two 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.

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Materials Data on WN2 by Materials Project

WN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.89 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.89 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.88 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms.

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Materials Data on Fe3(OF4)2 by Materials Project

Fe3(OF4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent F atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Fe–O bond lengths are 1.97 Å. All Fe–F bond lengths are 1.98 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. All Fe–F bond lengths are 1.96 Å. O is bonded in a single-bond geometry to one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Fe atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m 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 three shorter (1.62 Å) and one 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. 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 eight 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 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. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m 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 1.61–1.63 Å. 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 (1.63 Å) Si–O bond length. In the third 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 (1.63 Å) Si–O bond length. There are eight 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 linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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