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DOE OSTI2020

Materials Data on SmOs2 by Materials Project

SmOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Sm–Os bond distances ranging from 3.14–3.21 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Sm3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsSm6Os6 cuboctahedra. All Os–Os bond lengths are 2.76 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Sm3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsSm6Os6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.74 Å) Os–Os bond lengths.

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Materials Data on YOs2 by Materials Project

YOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are nine shorter (3.13 Å) and three longer (3.15 Å) Y–Os bond lengths. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Y3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsY6Os6 cuboctahedra. All Os–Os bond lengths are 2.73 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Y3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsY6Os6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.76 Å) Os–Os bond lengths.

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Materials Data on BeBiOs2 by Materials Project

BeOs2Bi crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent Os+1.50- atoms to form corner-sharing BeOs4 tetrahedra. All Be–Os bond lengths are 2.76 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted body-centered cubic geometry to four equivalent Os+1.50- and four equivalent Bi1+ atoms. All Os–Os bond lengths are 2.76 Å. All Os–Bi bond lengths are 2.76 Å. In the second Os+1.50- site, Os+1.50- is bonded to four equivalent Be2+ and four equivalent Os+1.50- atoms to form distorted OsBe4Os4 tetrahedra that share corners with four equivalent BiOs4 tetrahedra, edges with six equivalent BiOs4 tetrahedra, and edges with twelve equivalent OsBe4Os4 tetrahedra. Bi1+ is bonded to four equivalent Os+1.50- atoms to form distorted BiOs4 tetrahedra that share corners with four equivalent OsBe4Os4 tetrahedra, corners with twelve equivalent BiOs4 tetrahedra, and edges with six equivalent OsBe4Os4 tetrahedra.

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DOE OSTI2020

Materials Data on YbOs2 by Materials Project

YbOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are nine shorter (3.11 Å) and three longer (3.12 Å) Yb–Os bond lengths. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Yb3+ and six equivalent Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsYb6Os6 cuboctahedra. All Os–Os bond lengths are 2.70 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Yb3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsYb6Os6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.74 Å) Os–Os bond lengths.

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Materials Data on Be17Os3 by Materials Project

Be17Os3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to nine Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.20–2.48 Å. Both Be–Os bond lengths are 2.43 Å. In the second Be site, Be is bonded to nine Be and three equivalent Os atoms to form a mixture of edge and face-sharing BeBe9Os3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.05–2.24 Å. There are one shorter (2.51 Å) and two longer (2.54 Å) Be–Os bond lengths. In the third Be site, Be is bonded to ten Be and two equivalent Os atoms to form distorted BeBe10Os2 cuboctahedra that share corners with four equivalent BeBe10Os2 cuboctahedra, an edgeedge with one BeBe10Os2 cuboctahedra, and faces with six equivalent BeBe9Os3 cuboctahedra. All Be–Be bond lengths are 2.22 Å. Both Be–Os bond lengths are 2.61 Å. In the fourth Be site, Be is bonded in a 9-coordinate geometry to six Be and three equivalent Os atoms. There are three shorter (2.13 Å) and three longer (2.17 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.44 Å. In the fifth Be site, Be is bonded in a 10-coordinate geometry to seven Be and three equivalent Os atoms. There are one shorter (2.16 Å) and two longer (2.21 Å) Be–Be bond lengths. There are a spread of Be–Os bond distances ranging from 2.40–2.47 Å. In the sixth Be site, Be is bonded in a distorted q6 geometry to six Be and three equivalent Os atoms. The Be–Be bond length is 2.11 Å. There are one shorter (2.41 Å) and two longer (2.50 Å) Be–Os bond lengths. Os is bonded in a 4-coordinate geometry to sixteen Be atoms.

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Materials Data on Ce3(Al3Os)4 by Materials Project

Ce3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Ce–Os bond lengths are 3.39 Å. There are a spread of Ce–Al bond distances ranging from 2.98–3.24 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Ce and two equivalent Os atoms to form distorted corner-sharing AlCe3Os2 trigonal bipyramids.

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Materials Data on Er3(Al3Os)4 by Materials Project

Er3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Er–Os bond lengths are 3.36 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.38 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Er and two equivalent Os atoms.

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Materials Data on Dy3(Al3Os)4 by Materials Project

Dy3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Dy–Os bond lengths are 3.37 Å. There are a spread of Dy–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Os atoms.

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Materials Data on Nd3(Al3Os)4 by Materials Project

Nd3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Nd–Os bond lengths are 3.41 Å. There are a spread of Nd–Al bond distances ranging from 2.98–3.25 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.42 Å) and six longer (2.62 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Nd and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Nd and two equivalent Os atoms to form distorted corner-sharing AlNd3Os2 trigonal bipyramids.

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Materials Data on Tb3(Al3Os)4 by Materials Project

Tb3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Tb–Os bond lengths are 3.38 Å. There are a spread of Tb–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.56–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Tb and two equivalent Os atoms to form distorted corner-sharing AlTb3Os2 trigonal bipyramids.

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Materials Data on Hf9BOs4 by Materials Project

Hf9Os4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Os and one B atom. There are a spread of Hf–Os bond distances ranging from 2.93–2.99 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Os and one B atom. Both Hf–Os bond lengths are 2.76 Å. The Hf–B bond length is 3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Hf and four Os atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Os–Os bond lengths. In the second Os site, Os is bonded to six equivalent Hf and six equivalent Os atoms to form face-sharing OsHf6Os6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on Ho3(Al3Os)4 by Materials Project

Ho3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Ho–Os bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.55–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Al3Os)4 by Materials Project

Sm3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Sm–Os bond lengths are 3.40 Å. There are a spread of Sm–Al bond distances ranging from 2.96–3.24 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.41 Å) and six longer (2.61 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.70 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Sm and two equivalent Os atoms to form distorted corner-sharing AlSm3Os2 trigonal bipyramids.

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DOE OSTI2020

Materials Data on Pr3(Al3Os)4 by Materials Project

Pr3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Pr–Os bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.98–3.25 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.43 Å) and six longer (2.62 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Os atoms to form distorted corner-sharing AlPr3Os2 trigonal bipyramids.

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Materials Data on NbOs3 by Materials Project

NbOs3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six equivalent Os+1.67- atoms. All Nb–Os bond lengths are 2.91 Å. There are two inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to twelve Os+1.67- atoms to form a mixture of face, edge, and corner-sharing OsOs12 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.78 Å) Os–Os bond lengths. In the second Os+1.67- site, Os+1.67- is bonded to three equivalent Nb5+ and nine Os+1.67- atoms to form OsNb3Os9 cuboctahedra that share corners with eighteen equivalent OsNb3Os9 cuboctahedra, edges with twelve OsOs12 cuboctahedra, and faces with fourteen OsOs12 cuboctahedra. All Os–Os bond lengths are 2.78 Å.

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Materials Data on TaOs3 by Materials Project

TaOs3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six equivalent Os+1.67- atoms. All Ta–Os bond lengths are 2.89 Å. There are two inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to twelve Os+1.67- atoms to form a mixture of corner, edge, and face-sharing OsOs12 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.79 Å) Os–Os bond lengths. In the second Os+1.67- site, Os+1.67- is bonded to three equivalent Ta5+ and nine Os+1.67- atoms to form distorted OsTa3Os9 cuboctahedra that share corners with eighteen equivalent OsTa3Os9 cuboctahedra, edges with twelve OsOs12 cuboctahedra, and faces with fourteen OsOs12 cuboctahedra. All Os–Os bond lengths are 2.79 Å.

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Materials Data on HoOs2 by Materials Project

HoOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Ho–Os bond distances ranging from 3.12–3.15 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Ho3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsHo6Os6 cuboctahedra. All Os–Os bond lengths are 2.72 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Ho3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsHo6Os6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.75 Å) Os–Os bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyOs2 by Materials Project

DyOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are nine shorter (3.13 Å) and three longer (3.15 Å) Dy–Os bond lengths. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Dy3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsDy6Os6 cuboctahedra. All Os–Os bond lengths are 2.72 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Dy3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsDy6Os6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.76 Å) Os–Os bond lengths.

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