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DOE OSTI2020

Materials Data on Sr3GdRhO6 by Materials Project

Sr3GdRhO6 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 2.55–2.77 Å. Gd3+ is bonded to six equivalent O2- atoms to form distorted GdO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Gd–O bond lengths are 2.32 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent GdO6 pentagonal pyramids. All Rh–O bond lengths are 2.12 Å. O2- is bonded to four equivalent Sr2+, one Gd3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4GdRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on YbGa7Au3 by Materials Project

YbAu3Ga7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Ga atoms. All Yb–Au bond lengths are 3.33 Å. There are six shorter (3.33 Å) and six longer (3.44 Å) Yb–Ga bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.63–2.71 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted trigonal planar geometry to two equivalent Yb and three equivalent Au atoms. In the second Ga site, Ga is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on Sr3SmRhO6 by Materials Project

Sr3SmRhO6 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 2.56–2.78 Å. Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Sm–O bond lengths are 2.35 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent SmO6 pentagonal pyramids. All Rh–O bond lengths are 2.12 Å. O2- is bonded to four equivalent Sr2+, one Sm3+, and one Rh3+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4SmRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on Sr3YbRhO6 by Materials Project

Sr3YbRhO6 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 2.54–2.78 Å. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Yb–O bond lengths are 2.32 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent YbO6 pentagonal pyramids. All Rh–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Sr2+, one Yb3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4YbRh octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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Materials Data on Sr3ScRhO6 by Materials Project

Sr3ScRhO6 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 2.49–2.73 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Sc–O bond lengths are 2.17 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent ScO6 pentagonal pyramids. All Rh–O bond lengths are 2.09 Å. O2- is bonded to four equivalent Sr2+, one Sc3+, and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4ScRh octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

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Materials Data on Sr6Ga5N by Materials Project

Sr6Ga5N crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr is bonded in a distorted single-bond geometry to five Ga and one N atom. There are a spread of Sr–Ga bond distances ranging from 3.30–3.50 Å. The Sr–N bond length is 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Sr and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. N is bonded in an octahedral geometry to six equivalent Sr atoms.

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Materials Data on Sr3ZnRhO6 by Materials Project

Sr3ZnRhO6 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 2.50–2.73 Å. Rh4+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent ZnO6 pentagonal pyramids. All Rh–O bond lengths are 2.04 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Zn–O bond lengths are 2.22 Å. O2- is bonded to four equivalent Sr2+, one Rh4+, and one Zn2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4ZnRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on CaBe13 by Materials Project

CaBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. All Ca–Be bond lengths are 3.02 Å. 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 2.14 Å. In the second Be site, Be is bonded to two equivalent Ca and ten Be atoms to form distorted BeCa2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeCa2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.21–2.29 Å.

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Materials Data on Sr3YRhO6 by Materials Project

Sr3YRhO6 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 2.54–2.77 Å. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Y–O bond lengths are 2.29 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent YO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Y3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4YRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

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Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.29 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.

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Materials Data on Sr3DyRhO6 by Materials Project

Sr3DyRhO6 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 2.54–2.77 Å. Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Dy–O bond lengths are 2.29 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent DyO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Dy3+, and one Rh3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4DyRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

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Materials Data on Sr3HoRhO6 by Materials Project

Sr3HoRhO6 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 2.53–2.76 Å. Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Ho–O bond lengths are 2.28 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent HoO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Ho3+, and one Rh3+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4HoRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

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Materials Data on Sr3TbRhO6 by Materials Project

Sr3TbRhO6 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 2.54–2.77 Å. Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Tb–O bond lengths are 2.30 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent TbO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Tb3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4TbRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

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Materials Data on HfBe13 by Materials Project

Be13Hf 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 ten Be and two equivalent Hf atoms to form a mixture of distorted edge, face, and corner-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.11–2.31 Å. Both Be–Hf bond lengths are 2.92 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. Hf is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on Ca3(CoO3)2 by Materials Project

Ca3Co2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

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Materials Data on Ca3FeRhO6 by Materials Project

Ca3FeRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 2.10 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent FeO6 pentagonal pyramids. All Rh–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Ca2+, one Fe3+, and one Rh3+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4FeRh octahedra. The corner-sharing octahedra tilt angles range from 0–69°.

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Materials Data on Ba3W2O9 by Materials Project

Ba3W2O9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with four equivalent WO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Ba–O bond distances ranging from 2.87–3.09 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and a faceface with one WO6 octahedra. There is three shorter (1.85 Å) and three longer (2.11 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one W6+ atom.

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Materials Data on V2O3 by Materials Project

V2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are three shorter (2.02 Å) and three longer (2.11 Å) V–O bond lengths. O2- is bonded to four equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids.

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