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DOE OSTI2020

Materials Data on Al3Au8 by Materials Project

Au8Al3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to four Al atoms. There are one shorter (2.63 Å) and three longer (2.85 Å) Au–Al bond lengths. In the second Au site, Au is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing AuAl4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.82 Å) Au–Al bond lengths. In the third Au site, Au is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing AuAl4 tetrahedra. There are a spread of Au–Al bond distances ranging from 2.65–2.85 Å. In the fourth Au site, Au is bonded in a 3-coordinate geometry to three Al atoms. There are a spread of Au–Al bond distances ranging from 2.70–2.84 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Au atoms. In the second Al site, Al is bonded in a distorted q6 geometry to ten Au atoms. In the third Al site, Al is bonded in a distorted q6 geometry to ten Au atoms.

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Materials Data on LuAl7Au3 by Materials Project

LuAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Lu–Au bond lengths are 3.24 Å. There are six shorter (3.32 Å) and six longer (3.36 Å) Lu–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Lu and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Lu and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on HoAl7Au3 by Materials Project

HoAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Ho–Au bond lengths are 3.25 Å. There are six shorter (3.32 Å) and six longer (3.37 Å) Ho–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Ho and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ho and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on NdAl7Au3 by Materials Project

NdAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Nd–Au bond lengths are 3.29 Å. There are six shorter (3.34 Å) and six longer (3.40 Å) Nd–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Nd and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.60–2.69 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Nd and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on DyAl7Au3 by Materials Project

DyAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Dy–Au bond lengths are 3.26 Å. There are six shorter (3.32 Å) and six longer (3.37 Å) Dy–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Dy and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Dy and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on ErAl7Au3 by Materials Project

ErAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Er–Au bond lengths are 3.25 Å. There are six shorter (3.32 Å) and six longer (3.37 Å) Er–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Er and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Er and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on YbAl7Au3 by Materials Project

YbAu3Al7 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 Al atoms. All Yb–Au bond lengths are 3.26 Å. There are six shorter (3.36 Å) and six longer (3.37 Å) Yb–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Yb and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.61–2.68 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Yb and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on SmAl7Au3 by Materials Project

SmAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Sm–Au bond lengths are 3.28 Å. There are six shorter (3.33 Å) and six longer (3.39 Å) Sm–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.60–2.68 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Sm and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on TmAl7Au3 by Materials Project

TmAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Tm–Au bond lengths are 3.25 Å. There are six shorter (3.32 Å) and six longer (3.36 Å) Tm–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Tm and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Tm and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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Materials Data on Sc2(SO4)3 by Materials Project

Sc2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. All S–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.

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Materials Data on Ba6Ga5N by Materials Project

Ba6Ga5N crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba is bonded in a distorted single-bond geometry to five Ga and one N atom. There are a spread of Ba–Ga bond distances ranging from 3.50–3.72 Å. The Ba–N bond length is 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Ba and four Ga atoms. There are two shorter (2.74 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ga atoms. N is bonded in an octahedral geometry to six equivalent Ba atoms.

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Materials Data on Mg13Ir3 by Materials Project

Mg13Ir3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the second Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Mg atoms.

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Materials Data on KNpN3O11 by Materials Project

KNpN3O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to fourteen O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.37 Å. Np6+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.79 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. 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 N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Np6+ atom.

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Materials Data on RbNpN3O11 by Materials Project

RbNpN3O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to fourteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.46 Å. Np6+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.79 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Np6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom.

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Materials Data on Sr3MgRhO6 by Materials Project

Sr3MgRhO6 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 2.49–2.75 Å. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Mg–O bond lengths are 2.19 Å. Rh4+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent MgO6 pentagonal pyramids. All Rh–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Sr2+, one Mg2+, and one Rh4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4MgRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on CsCd13 by Materials Project

CsCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All Cs–Cd bond lengths are 4.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Cs and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.44 Å.

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Materials Data on Sr3ErRhO6 by Materials Project

Sr3ErRhO6 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. Er3+ is bonded to six equivalent O2- atoms to form distorted ErO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Er–O bond lengths are 2.27 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent ErO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Er3+, and one Rh3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4ErRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

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Materials Data on Nb2(PO4)3 by Materials Project

Nb2P3O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. 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 Nb+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom.

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