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DOE OSTI2020

Materials Data on Zr2TcOs by Materials Project

Zr2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All Zr–Tc bond lengths are 2.85 Å. All Zr–Os bond lengths are 2.85 Å. Tc3- is bonded in a body-centered cubic geometry to eight equivalent Zr+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent Zr+2.50+ atoms.

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Materials Data on YOs3 by Materials Project

YOs3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent Os1- atoms to form a mixture of corner and face-sharing YOs12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.93 Å) Y–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Y3+ atoms.

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Materials Data on Sr2CaOsO6 by Materials Project

Sr2CaOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.94 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.23 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ca2+, and one Os6+ atom.

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Materials Data on OsN2 by Materials Project

OsN2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with twelve equivalent OsN6 octahedra and corners with six equivalent NOs3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Os–N bond lengths are 2.11 Å. N3- is bonded to three equivalent Os6+ and one N3- atom to form NOs3N tetrahedra that share corners with three equivalent OsN6 octahedra and corners with fifteen equivalent NOs3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.42 Å.

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Materials Data on NdSi3Os by Materials Project

NdOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded to twelve Si+1.33- atoms to form a mixture of face, edge, and corner-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.12–3.37 Å. Os1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Os–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Nd3+, one Os1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Nd3+, two equivalent Os1+, and two equivalent Si+1.33- atoms.

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Materials Data on K2H3OsN2O7 by Materials Project

(K2OsN2O7)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one K2OsN2O7 framework. In the K2OsN2O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. Os7+ 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 1.77–1.97 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Os7+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os7+ atom.

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Materials Data on B2OsW2 by Materials Project

W2OsB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a 4-coordinate geometry to five B3- atoms. There are four shorter (2.30 Å) and one longer (2.75 Å) W–B bond lengths. In the second W4+ site, W4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.33–2.61 Å. Os2- is bonded in a 3-coordinate geometry to three B3- atoms. There are two shorter (2.19 Å) and one longer (2.46 Å) Os–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six W4+, one Os2-, and two B3- atoms. There is one shorter (1.87 Å) and one longer (1.92 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six W4+, two equivalent Os2-, and one B3- atom.

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Materials Data on B4OsW by Materials Project

WOsB4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W2+ is bonded in a 8-coordinate geometry to eight B atoms. There are two shorter (2.26 Å) and six longer (2.31 Å) W–B bond lengths. Os2- is bonded in a 8-coordinate geometry to eight B atoms. There are two shorter (2.21 Å) and six longer (2.28 Å) Os–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three equivalent W2+, one Os2-, and three equivalent B atoms. All B–B bond lengths are 1.83 Å. In the second B site, B is bonded in a 7-coordinate geometry to one W2+, three equivalent Os2-, and three equivalent B atoms.

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Materials Data on CeSi3Os by Materials Project

CeOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form a mixture of distorted corner, edge, and face-sharing CeSi12 cuboctahedra. There are a spread of Ce–Si bond distances ranging from 3.08–3.41 Å. Os1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.35 Å) and four longer (2.38 Å) Os–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ce3+, one Os1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ce3+, two equivalent Os1+, and two equivalent Si+1.33- atoms.

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Materials Data on LiOsO3 by Materials Project

LiOsO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (1.96 Å) and three longer (2.36 Å) Li–O bond lengths. Os5+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.95 Å) and three longer (1.97 Å) Os–O bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Os5+ atoms.

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Materials Data on PrPOsO by Materials Project

PrOsPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Pr–P bond lengths are 3.39 Å. All Pr–O bond lengths are 2.36 Å. Os2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing OsP4 tetrahedra. All Os–P bond lengths are 2.36 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Os2+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

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Materials Data on Na5OsN4 by Materials Project

Na5OsN4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent OsN4 tetrahedra, corners with ten NaN4 tetrahedra, an edgeedge with one OsN4 tetrahedra, and edges with three NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.44–2.55 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with four equivalent OsN4 tetrahedra, corners with eight equivalent NaN4 tetrahedra, and edges with four equivalent NaN4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.61 Å) Na–N bond lengths. Os7+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with twelve NaN4 tetrahedra and edges with four equivalent NaN4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Os7+ atom. In the second N3- site, N3- is bonded to five Na1+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing NNa5Os octahedra. The corner-sharing octahedra tilt angles range from 53–68°.

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Materials Data on Na3OsN2 by Materials Project

Na3OsN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.46–2.52 Å. In the second Na1+ site, Na1+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.61–2.67 Å. Os3+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NNa5Os octahedra. The corner-sharing octahedral tilt angles are 59°. In the second N3- site, N3- is bonded to five Na1+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NNa5Os pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–75°.

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Materials Data on Gd2B6Os by Materials Project

Gd2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Gd–B bond distances ranging from 2.77–2.85 Å. In the second Gd3+ site, Gd3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing GdB12 cuboctahedra. There are a spread of Gd–B bond distances ranging from 2.65–2.69 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.39–2.46 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Gd3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.72 Å) and one longer (1.89 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Gd3+ and three B2- atoms. The B–B bond length is 2.18 Å.

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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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