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DOE OSTI2020

Materials Data on Ba3(CrS3)2 by Materials Project

Ba3(CrS3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with two equivalent CrS6 octahedra, corners with two equivalent CrS6 pentagonal pyramids, edges with four equivalent BaS8 hexagonal bipyramids, edges with three equivalent CrS6 pentagonal pyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.21–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent BaS8 hexagonal bipyramids, faces with six equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 pentagonal pyramids. All Cr–S bond lengths are 2.44 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form distorted CrS6 pentagonal pyramids that share corners with six equivalent BaS8 hexagonal bipyramids, edges with nine equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. All Cr–S bond lengths are 2.50 Å. S2- is bonded to four equivalent Ba2+ and two Cr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on DyBe13 by Materials Project

Be13Dy 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 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Dy atoms to form distorted BeDy2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeDy2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.22–2.32 Å. Both Be–Dy bond lengths are 2.99 Å. Dy is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on RbBO2 by Materials Project

RbBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing RbO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.94–3.09 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.43 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five equivalent Rb1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms.

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Materials Data on Na2Ta4O11 by Materials Project

Na2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.98–2.45 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ta5+ atoms.

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Materials Data on LaGaO3 by Materials Project

LaGaO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.41 Å) and six longer (2.79 Å) La–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ga–O bond lengths are 2.00 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms.

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Materials Data on PuBe13 by Materials Project

Be13Pu 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 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Pu atoms to form distorted BePu2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BePu2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.23–2.34 Å. Both Be–Pu bond lengths are 3.00 Å. Pu is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on CeAlO3 by Materials Project

CeAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form distorted CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.45–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Al–O bond lengths are 1.91 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.

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Materials Data on Zr3InF15 by Materials Project

Zr3InF15 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.15 Å. In3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All In–F bond lengths are 2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one In3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.

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Materials Data on PrAlO3 by Materials Project

PrAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form distorted PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.44–2.96 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Pr3+ and two equivalent Al3+ atoms.

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Materials Data on LaCuO3 by Materials Project

LaCuO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.44 Å) and six longer (2.74 Å) La–O bond lengths. Cu3+ is bonded to six equivalent O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Cu–O bond lengths are 1.98 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cu3+ atoms.

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Materials Data on AlO3 by Materials Project

AlO3 is alpha Rhenium trioxide-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al is bonded to six equivalent O atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Al–O bond lengths are 1.86 Å. O is bonded in a linear geometry to two equivalent Al atoms.

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Materials Data on Ca3(BO3)2 by Materials Project

Ca3B2O6 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 2.36–2.78 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and one B3+ atom.

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Materials Data on RbNO3 by Materials Project

RbNO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 77°. All Rb–O bond lengths are 2.92 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one N5+ atom.

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Materials Data on NaBO2 by Materials Project

NaBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one B3+ atom.

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Materials Data on AlBr4 by Materials Project

AlBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Fm-3c space group. The structure is zero-dimensional and consists of twenty-four AlBr4 clusters. Al is bonded in a tetrahedral geometry to four equivalent Br atoms. All Al–Br bond lengths are 2.32 Å. Br is bonded in a single-bond geometry to one Al atom.

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Materials Data on KBO2 by Materials Project

KBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–2.90 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.43 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one B3+ atom.

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Materials Data on CaCO3 by Materials Project

CaCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.39 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom.

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Materials Data on KCd13 by Materials Project

KCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All K–Cd bond lengths are 4.09 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent K and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.92–3.42 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms.

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