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DOE OSTI2020

Materials Data on SbH7F12 by Materials Project

SbH7F12 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two SbH7F12 ribbons oriented in the (-1, 0, 1) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.90 Å) and two longer (1.97 Å) Sb–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.03 Å) and one longer (1.33 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.07 Å) and one longer (1.25 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb5+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms.

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Materials Data on Sr(H2O3)2 by Materials Project

Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.89 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.50 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Sr and one H atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two H atoms.

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Materials Data on Ta2Te2O9 by Materials Project

Ta2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

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Materials Data on La(P3Os)4 by Materials Project

LaOs4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two lanthanum molecules and one OsP3 framework. In the OsP3 framework, Os+1.75- is bonded to six equivalent P+0.33+ atoms to form distorted corner-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Os–P bond lengths are 2.38 Å. P+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os+1.75- atoms.

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Materials Data on Pr(P3Os)4 by Materials Project

PrOs4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two praseodymium molecules and one OsP3 framework. In the OsP3 framework, Os+1.75- is bonded to six equivalent P+0.33+ atoms to form distorted corner-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Os–P bond lengths are 2.38 Å. P+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os+1.75- atoms.

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Materials Data on Nd(P3Os)4 by Materials Project

Nd(OsP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two neodimio molecules and one OsP3 framework. In the OsP3 framework, Os+1.75- is bonded to six equivalent P+0.33+ atoms to form distorted corner-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Os–P bond lengths are 2.38 Å. P+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os+1.75- atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five 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. All Si–O bond lengths are 1.64 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 1.62–1.64 Å. In the fourth 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 fifth 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 nine 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 120 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. In the fifth O2- site, O2- is bonded in a bent 120 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. 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 Zr3Pb(O2F3)2 by Materials Project

Zr3Pb(O2F3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Zr–O bond lengths are 2.17 Å. All Zr–F bond lengths are 2.21 Å. Pb2+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.58 Å. O2- is bonded to three equivalent Zr4+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OZr3Pb tetrahedra. F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.

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Materials Data on TiSn6F16 by Materials Project

TiSn6F16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.89–1.91 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.21 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.19–2.38 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms.

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Materials Data on SbOF by Materials Project

SbOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.26 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (1.99 Å) and one longer (2.07 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.38 Å) Sb–F bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.30 Å) Sb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms.

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Materials Data on LiSm(PO3)4 by Materials Project

LiSm(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.59 Å. 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 1.50–1.61 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 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

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Materials Data on Re2O7 by Materials Project

Re2O7 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Re2O7 sheets oriented in the (0, 1, 0) direction. Re7+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Re–O bond distances ranging from 1.74–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re7+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms.

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Materials Data on VO3 by Materials Project

VO3 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of two VO3 ribbons oriented in the (0, 0, 1) direction. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.72–2.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent V and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one V and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent V atoms.

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Materials Data on NdHS3O11 by Materials Project

NdHS3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.65 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.

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Materials Data on N2 by Materials Project

N2 is alpha-like structured and crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two N2 ribbons oriented in the (0, 0, 1) direction. N is bonded in a bent 120 degrees geometry to two equivalent N atoms. Both N–N bond lengths are 1.30 Å.

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Materials Data on F2 by Materials Project

F2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four F2 ribbons oriented in the (0, 1, 0) direction. F is bonded in a bent 150 degrees geometry to two equivalent F atoms. Both F–F bond lengths are 1.70 Å.

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Materials Data on S by Materials Project

S crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two S ribbons oriented in the (1, 0, 0) direction. S is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both S–S bond lengths are 2.10 Å.

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Materials Data on N2 by Materials Project

N2 is alpha-like structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two N2 ribbons oriented in the (1, 0, 0) direction. N is bonded in a bent 120 degrees geometry to two equivalent N atoms. Both N–N bond lengths are 1.30 Å.

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