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DOE OSTI2020

Materials Data on Cs2Mo15S19 by Materials Project

Cs2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.31–3.80 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.65 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.47 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.40 Å) and two longer (2.48 Å) Mo–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and four Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Mo+2.40+ atoms.

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Materials Data on Na4Si3(SnO6)2 by Materials Project

Na4Si3(SnO6)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.00 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.10 Å) Sn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Na1+, one Sn4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3SiSn trigonal bipyramids.

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Materials Data on Sr4RhO6 by Materials Project

Sr4RhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.47 Å. Rh4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.08 Å. O2- is bonded to five Sr2+ and one Rh4+ atom to form a mixture of distorted corner, edge, and face-sharing OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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Materials Data on AgCO3 by Materials Project

AgCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ag2+ is bonded to six equivalent O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ag–O bond lengths are 2.35 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one C4+ atom.

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Materials Data on K2Sm2IrO7 by Materials Project

K2Sm2IrO7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to six equivalent O atoms. There are three shorter (2.68 Å) and three longer (2.82 Å) K–O bond lengths. Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.66 Å. Ir is bonded in an octahedral geometry to six equivalent O atoms. All Ir–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Sm atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent K, two equivalent Sm, and one Ir atom.

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Materials Data on Sr5(ReO6)2 by Materials Project

Sr5Re2O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent ReO6 octahedra. All Sr–O bond lengths are 2.46 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.91 Å. In the second Re7+ site, Re7+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.87 Å) and three longer (1.95 Å) Re–O bond length. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Re–O bond distances ranging from 1.85–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OSr3Re tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom.

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Materials Data on Na3Sc2(PO4)3 by Materials Project

Na3Sc2(PO4)3 is Esseneite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.99 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom.

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Materials Data on K2Nd2IrO7 by Materials Project

K2Nd2IrO7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.70 Å) and three longer (2.83 Å) K–O bond lengths. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.67 Å. Ir is bonded in an octahedral geometry to six equivalent O atoms. All Ir–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nd atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent K, two equivalent Nd, and one Ir atom.

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Materials Data on NaSr3BiO6 by Materials Project

NaSr3BiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.15 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Sr2+, and one Bi5+ atom.

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Materials Data on KC(NO2)3 by Materials Project

K(NO2)3C crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.08 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom.

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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 Li2ReO3 by Materials Project

Li2ReO3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with three equivalent ReO6 octahedra, corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent ReO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent ReO6 octahedra, edges with six equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. All Re–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Li1+ and two equivalent Re4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Re2 pentagonal pyramids.

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Materials Data on Ba3NaBiO6 by Materials Project

NaBa3BiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.53 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. O2- is bonded to one Na1+, four equivalent Ba2+, and one Bi5+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4NaBi octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 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 linear geometry to two equivalent Si4+ atoms.

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Materials Data on MoF3 by Materials Project

MoF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mo–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent Mo3+ atoms.

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Materials Data on KC(NO2)3 by Materials Project

K(NO2)3C crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.27 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom.

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Materials Data on CaAl2B2O7 by Materials Project

CaAl2B2O7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Ca–O bond lengths are 2.40 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.69 Å) and three longer (1.80 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one B3+ atom.

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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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.78 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 water-like geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

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