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At least 235 records · Page 13
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DOE OSTI2020

Materials Data on SbO2F by Materials Project

SbO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing SbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There is two shorter (1.95 Å) and two longer (1.96 Å) Sb–O bond length. Both Sb–F bond lengths are 2.10 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.

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Materials Data on Ge2N2O by Materials Project

Ge2N2O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ge4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.

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Materials Data on P2O5 by Materials Project

P2O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two P2O5 sheets oriented in the (0, 0, 1) direction. there are two 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 1.45–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.59 Å) P–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 P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on Si2N2O by Materials Project

Si2N2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Si4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.64 Å. N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on Si6O13 by Materials Project

(SiO2)12O2 is Low Tridymite-like structured and crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one SiO2 framework. In the SiO2 framework, Si is bonded to four O 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 four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

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Materials Data on PNO by Materials Project

PON1 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, 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. Both P–O bond lengths are 1.61 Å. In the second P5+ site, 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. Both P–O bond lengths are 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on Ge2N2O by Materials Project

Ge2N2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ge4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is one shorter (1.84 Å) and two longer (1.85 Å) Ge–N bond length. The Ge–O bond length is 1.78 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.22 Å. There are four 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 120 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. In the fourth O2- site, O2- is bonded in a distorted 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 P23 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three 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 120 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 High (Orthorhombic) Tridymite 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 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear 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 150 degrees geometry to two Si4+ atoms.

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Materials Data on SN by Materials Project

NS crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four NS clusters and four NS ribbons oriented in the (1, 0, 0) direction. In two of the NS clusters, N1+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.48 Å. S1- is bonded in a single-bond geometry to one N1+ atom. In two of the NS clusters, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one S1- atom. The N–S bond length is 1.61 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In one of the NS ribbons, there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.58 Å) and one longer (1.69 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.69 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.72 Å) N–S bond length. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.72 Å) N–S bond length. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. In the second S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In the fourth S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In three of the NS ribbons, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms.

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Materials Data on GeO2 by Materials Project

GeO2 is quartz (alpha)-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.77 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.

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Materials Data on P2O5 by Materials Project

P2O5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.73 Å. There are four 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. 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.

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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. 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 three 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. 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 Th6OF24 by Materials Project

Th6OF24 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Th–F bond distances ranging from 2.33–2.39 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.58 Å. There are four shorter (2.35 Å) and four longer (2.38 Å) Th–F bond lengths. O is bonded in a linear geometry to two equivalent Th atoms. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Th atoms. In the third F site, F is bonded in a linear geometry to two Th atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms.

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Materials Data on MoO3 by Materials Project

MoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mo–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 Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.

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Materials Data on YbZr3F15 by Materials Project

YbZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.29–2.31 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Yb3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.

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