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DOE OSTI2020

Materials Data on ScSi7Rh3 by Materials Project

ScRh3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing ScSi12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.17 Å) Sc–Si bond lengths. Rh3+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are five shorter (2.44 Å) and two longer (2.50 Å) Rh–Si bond lengths. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and three equivalent Rh3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Rh3+ atoms.

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Materials Data on ScSi7Ir3 by Materials Project

ScIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing ScSi12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.17 Å) Sc–Si bond lengths. Ir3+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.51 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and three equivalent Ir3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir3+ atoms.

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Materials Data on PdF3 by Materials Project

PdF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pd is bonded to six equivalent F atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Pd–F bond lengths are 2.05 Å. F is bonded in a bent 150 degrees geometry to two equivalent Pd atoms.

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Materials Data on Zr3O by Materials Project

Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.29 Å. O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

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Materials Data on Ba2Re6S11 by Materials Project

Ba2Re6S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.58 Å. Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Re3+ atoms.

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Materials Data on Ni8P3 by Materials Project

Ni8P3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. In the second Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.53 Å. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.44 Å) Ni–P bond lengths. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of distorted edge, face, and corner-sharing NiP4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.40 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.12+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to ten Ni+1.12+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to eight Ni+1.12+ atoms.

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Materials Data on Na4Hf2(GeO4)3 by Materials Project

Na4Hf2(GeO4)3 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 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.63 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.13 Å) Hf–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Hf4+, and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3HfGe trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one Ge4+ atom.

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Materials Data on NaCa3IrO6 by Materials Project

NaCa3IrO6 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 2.36 Å. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. Ir5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.00 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Ca2+, and one Ir5+ atom.

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Materials Data on Tm2S3 by Materials Project

Tm2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are three shorter (2.68 Å) and three longer (2.75 Å) Tm–S bond lengths. S2- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing STm4 trigonal pyramids.

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Materials Data on NaBS2 by Materials Project

NaBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.95–3.51 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.83 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five equivalent Na1+ and one B3+ atom.

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Materials Data on KBS2 by Materials Project

KBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one B3+ atom.

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Materials Data on RbBS2 by Materials Project

RbBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to seven S2- atoms to form a mixture of corner, edge, and face-sharing RbS7 pentagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.40–3.65 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one B3+ atom.

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Materials Data on Sr3CdIrO6 by Materials Project

Sr3IrCdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.76 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.38 Å. O2- is bonded to four equivalent Sr2+, one Ir4+, and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4CdIr octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on Na3AuS2 by Materials Project

Na3AuS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Na–Au bond lengths are 3.11 Å. There are two shorter (2.88 Å) and two longer (2.93 Å) Na–S bond lengths. Au1+ is bonded in a body-centered cubic geometry to six equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. S2- is bonded in a 7-coordinate geometry to six equivalent Na1+ and one Au1+ atom.

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Materials Data on K3AuSe2 by Materials Project

K3AuSe2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four equivalent Se2- atoms. Both K–Au bond lengths are 3.57 Å. There are two shorter (3.36 Å) and two longer (3.39 Å) K–Se bond lengths. Au1+ is bonded in a body-centered cubic geometry to six equivalent K1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded in a 7-coordinate geometry to six equivalent K1+ and one Au1+ atom.

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Materials Data on ThBe13 by Materials Project

ThBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.15 Å. In the second Be site, Be is bonded to ten Be and two equivalent Th atoms to form distorted BeTh2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeTh2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.25–2.33 Å. Both Be–Th bond lengths are 3.05 Å. Th is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on Rb2Mo9S11 by Materials Project

Rb2Mo9S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.07–3.53 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo+2.22+ atoms.

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Materials Data on Sr3(BO3)2 by Materials Project

Sr3B2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom.

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