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DOE OSTI2020

Materials Data on MoOs(PbO3)2 by Materials Project

Pb2MoOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.10 Å. Os2+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent OsO6 octahedra. All Pb–O bond lengths are 2.88 Å. O2- is bonded in a distorted linear geometry to one Mo6+, one Os2+, and four equivalent Pb2+ atoms.

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Materials Data on Er2B6Os by Materials Project

Er2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.71–2.80 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.59–2.61 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. The B–B bond length is 2.12 Å.

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Materials Data on Tm2B6Os by Materials Project

Tm2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Tm–B bond distances ranging from 2.70–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing TmB12 cuboctahedra. There are a spread of Tm–B bond distances ranging from 2.57–2.60 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.33–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.81 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.84 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Tm3+ and three B2- atoms. The B–B bond length is 2.10 Å.

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Materials Data on BaOsO2 by Materials Project

BaOsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.67 Å) and two longer (2.78 Å) Ba–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 Ba2+ and two equivalent Os2+ atoms.

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Materials Data on Sr2ScOsO6 by Materials Project

Sr2ScOsO6 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 ScO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.86 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 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 Sc–O bond lengths are 2.08 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Sc3+, and one Os5+ atom.

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Materials Data on Li5OsN4 by Materials Project

Li5OsN4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent OsN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one OsN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.20 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent OsN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.14 Å) Li–N bond lengths. Os7+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with twelve LiN4 tetrahedra and edges with four equivalent LiN4 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 Li1+ and one Os7+ atom. In the second N3- site, N3- is bonded to five Li1+ and one Os7+ atom to form a mixture of edge and corner-sharing NLi5Os octahedra. The corner-sharing octahedra tilt angles range from 59–67°.

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Materials Data on CaOsO3 by Materials Project

CaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.29–2.71 Å. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Os–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Os4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Os4+ atoms to form distorted corner-sharing OCa2Os2 tetrahedra.

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Materials Data on VB4Os by Materials Project

VOsB4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V2+ is bonded in a 8-coordinate geometry to eight B atoms. There are two shorter (2.17 Å) and six longer (2.25 Å) V–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 one V2+, three equivalent Os2-, and three equivalent B atoms. All B–B bond lengths are 1.78 Å. In the second B site, B is bonded in a 7-coordinate geometry to three equivalent V2+, one Os2-, and three equivalent B atoms.

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Materials Data on Y2B6Os by Materials Project

Y2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.73–2.82 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.63 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, 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 Y3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. The B–B bond length is 2.17 Å.

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Materials Data on OsPt(N2Cl3)2 by Materials Project

OsPt(N2Cl3)2 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four OsPt(N2Cl3)2 ribbons oriented in the (0, 0, 1) direction. Os4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.32 Å) and two longer (2.34 Å) Os–Cl bond lengths. Pt6+ is bonded in a square co-planar geometry to four equivalent N1- atoms. All Pt–N bond lengths are 1.94 Å. N1- is bonded in a distorted L-shaped geometry to one Pt6+ and one Cl1- atom. The N–Cl bond length is 1.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Os4+ and two equivalent N1- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os4+ atom.

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Materials Data on TmOs3 by Materials Project

TmOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent Os1- atoms to form a mixture of corner and face-sharing TmOs12 cuboctahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Tm–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Tm3+ atoms.

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Materials Data on Sr2FeOsO6 by Materials Project

Sr2FeOsO6 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 OsO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.81 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 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 Fe–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Os5+, and one Fe3+ atom.

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Materials Data on LiOsF6 by Materials Project

LiOsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent OsF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Li–F bond lengths are 2.07 Å. Os5+ is bonded to six equivalent F1- atoms to form OsF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Os–F bond lengths are 1.92 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Os5+ atom.

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Materials Data on OsN2 by Materials Project

OsN2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing OsN6 pentagonal pyramids. All Os–N bond lengths are 2.13 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent Os6+ and one N3- atom. The N–N bond length is 1.31 Å.

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Materials Data on Ca5(OsN3)2 by Materials Project

Ca5(OsN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent CaN6 octahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with four equivalent CaN6 octahedra, and edges with four equivalent CaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–29°. There are a spread of Ca–N bond distances ranging from 2.39–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with six equivalent CaN5 trigonal bipyramids, edges with three equivalent CaN6 octahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.53–2.84 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with six equivalent CaN6 octahedra, a cornercorner with one CaN6 pentagonal pyramid, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN6 pentagonal pyramids, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–79°. There are a spread of Ca–N bond distances ranging from 2.35–2.68 Å. Os4+ is bonded in a distorted trigonal planar geometry to four N3- atoms. There are a spread of Os–N bond distances ranging from 1.87–2.71 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Os4+ atoms. In the second N3- site, N3- is bonded to five Ca2+ and one Os4+ atom to form a mixture of distorted corner, edge, and face-sharing NCa5Os octahedra. The corner-sharing octahedra tilt angles range from 12–73°. In the third N3- site, N3- is bonded to five Ca2+ and one Os4+ atom to form a mixture of distorted corner and edge-sharing NCa5Os octahedra. The corner-sharing octahedra tilt angles range from 12–73°.

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Materials Data on B2Mo2Os by Materials Project

Mo2OsB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 4-coordinate geometry to five B3- atoms. There are four shorter (2.30 Å) and one longer (2.75 Å) Mo–B bond lengths. In the second Mo4+ site, Mo4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.60 Å. Os2- is bonded in a 3-coordinate geometry to three B3- atoms. There are two shorter (2.18 Å) and one longer (2.47 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 Mo4+, 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 Mo4+, two equivalent Os2-, and one B3- atom.

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Materials Data on LuB2Os by Materials Project

LuOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Lu–B bond distances ranging from 2.56–2.90 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.23–2.26 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) B–B bond length.

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Materials Data on Sr2InOsO6 by Materials Project

Sr2OsInO6 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 OsO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 2.90 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 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 In–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Os5+, and one In3+ atom.

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