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DOE OSTI2020

Materials Data on PuB4Os by Materials Project

PuOsB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.76 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.27–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.82 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Pu3+, four equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.

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Materials Data on SrOsO2 by Materials Project

SrOsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Sr–O bond lengths. Os2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Os–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Os2+ atoms.

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Materials Data on Ca2FeOsO6 by Materials Project

Ca2FeOsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. All Os–O bond lengths are 1.99 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Os5+, and one Fe3+ atom to form distorted corner-sharing OCa2FeOs tetrahedra.

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Materials Data on ZnOs2(NO2)4 by Materials Project

Zn(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight OsO4 clusters, and four zinc molecules. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.

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Materials Data on Zr2TcOs by Materials Project

Zr2TcOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcOs ribbons oriented in the (1, 0, 0) direction. Zr+2.50+ is bonded in a linear geometry to one Tc3- and one Os2- atom. The Zr–Tc bond length is 2.30 Å. The Zr–Os bond length is 2.32 Å. Tc3- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms. Os2- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms.

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Materials Data on VOsO3 by Materials Project

VOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one vanadium molecule and one OsO3 framework. In the OsO3 framework, Os1+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.96 Å. O2- is bonded in a linear geometry to two equivalent Os1+ atoms.

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Materials Data on Li5OsO6 by Materials Project

Li5OsO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.07 Å) and two longer (2.24 Å) Li–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.89 Å) and four longer (1.93 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of corner and edge-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of corner and edge-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

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Materials Data on K2Os(NO5)2 by Materials Project

K2Os(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.29 Å. Os8+ is bonded to four O2- atoms to form distorted edge-sharing OsO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.96 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are ten 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 distorted single-bond geometry to three K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two O2- atoms. Both O–O bond lengths are 1.32 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Os8+ atoms.

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Materials Data on Ba3OsN3 by Materials Project

Ba3OsN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.91–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.00 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.03 Å. Os3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Os–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 22–43°. In the second N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–42°. In the third N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–43°.

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Materials Data on Na2OsO4 by Materials Project

Na2OsO4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent OsO6 octahedra, edges with three equivalent OsO6 octahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.53 Å) and three longer (2.82 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.59 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent OsO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Os–O bond distances ranging from 1.81–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Os6+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two equivalent Os6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Os6+ atom.

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Materials Data on TbOsO3 by Materials Project

TbOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Tb–O bond lengths are 2.80 Å. Os3+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Tb3+ and two equivalent Os3+ atoms to form a mixture of distorted edge, face, and corner-sharing OTb4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Th(As3Os)4 by Materials Project

Th(OsAs3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two thorium molecules and one OsAs3 framework. In the OsAs3 framework, Os2- is bonded to six equivalent As+0.33+ atoms to form corner-sharing OsAs6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Os–As bond lengths are 2.47 Å. As+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

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Materials Data on PaOsO3 by Materials Project

PaOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa3+ is bonded to twelve equivalent O2- atoms to form PaO12 cuboctahedra that share corners with twelve equivalent PaO12 cuboctahedra, faces with six equivalent PaO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Pa–O bond lengths are 2.80 Å. Os3+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent PaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Pa3+ and two equivalent Os3+ atoms.

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Materials Data on Yb(Sb3Os)4 by Materials Project

YbOs4Sb12 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two ytterbium molecules and one OsSb3 framework. In the OsSb3 framework, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.65 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

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Materials Data on ErOs3 by Materials Project

ErOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent Os1- atoms to form a mixture of face and corner-sharing ErOs12 cuboctahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Er–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Er3+ atoms.

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Materials Data on Yb2B6Os by Materials Project

Yb2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded in a 12-coordinate geometry to fourteen B1- atoms. There are a spread of Yb–B bond distances ranging from 2.72–2.87 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing YbB12 cuboctahedra. There are a spread of Yb–B bond distances ranging from 2.57–2.60 Å. Os1+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.36–2.39 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent Yb+2.50+, two equivalent Os1+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.72 Å) and one longer (1.82 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.84 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Yb+2.50+ and three B1- atoms. The B–B bond length is 1.86 Å.

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Materials Data on Y2OsC2 by Materials Project

Y2OsC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.48–2.60 Å. In the second Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are one shorter (2.56 Å) and three longer (2.58 Å) Y–C bond lengths. Os2+ is bonded in a trigonal planar geometry to three C4- atoms. There is two shorter (1.94 Å) and one longer (1.99 Å) Os–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Y3+ and two equivalent Os2+ atoms to form a mixture of corner and edge-sharing CY4Os2 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. In the second C4- site, C4- is bonded to five Y3+ and one Os2+ atom to form a mixture of corner and edge-sharing CY5Os octahedra. The corner-sharing octahedra tilt angles range from 3–40°.

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Materials Data on Tb3OsO7 by Materials Project

Tb3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.66 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tb–O bond distances ranging from 2.25–2.79 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.88 Å) and four longer (2.00 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Os5+ atom. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Os5+ atoms.

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