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DOE OSTI2020

Materials Data on TiTeOs by Materials Project

TiOsTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent Os2- and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing TiTe6Os4 tetrahedra. All Ti–Os bond lengths are 2.67 Å. All Ti–Te bond lengths are 3.09 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Ti4+ and four equivalent Te2- atoms. All Os–Te bond lengths are 2.67 Å. Te2- is bonded in a 10-coordinate geometry to six equivalent Ti4+ and four equivalent Os2- atoms.

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Materials Data on ZrScOs2 by Materials Project

ScZrOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Sc–Os bond lengths are 2.82 Å. Zr2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Zr–Os bond lengths are 2.82 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Sc2+ and four equivalent Zr2+ atoms.

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Materials Data on Si2TcOs by Materials Project

TcOsSi2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc3- is bonded in a 8-coordinate geometry to six equivalent Os3+ and eight equivalent Si atoms. All Tc–Os bond lengths are 2.96 Å. All Tc–Si bond lengths are 2.57 Å. Os3+ is bonded in a 8-coordinate geometry to six equivalent Tc3- and eight equivalent Si atoms. All Os–Si bond lengths are 2.57 Å. Si is bonded in a 8-coordinate geometry to four equivalent Tc3- and four equivalent Os3+ atoms.

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Materials Data on TiSiOs by Materials Project

TiOsSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.62–2.93 Å. In the second Ti3+ site, Ti3+ is bonded to five Si4- atoms to form distorted TiSi5 square pyramids that share corners with six OsSi4 tetrahedra, corners with five equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with six OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are three shorter (2.63 Å) and two longer (2.64 Å) Ti–Si bond lengths. In the third Ti3+ site, Ti3+ is bonded to five Si4- atoms to form TiSi5 trigonal bipyramids that share corners with five equivalent TiSi5 square pyramids, corners with six OsSi4 tetrahedra, edges with two equivalent TiSi5 square pyramids, edges with six OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are four shorter (2.64 Å) and one longer (2.68 Å) Ti–Si bond lengths. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded to four Si4- atoms to form OsSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten OsSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two equivalent OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Os–Si bond lengths. In the second Os1+ site, Os1+ is bonded to four Si4- atoms to form OsSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten OsSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are one shorter (2.41 Å) and three longer (2.47 Å) Os–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti3+ and six Os1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti3+ and three Os1+ atoms.

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Materials Data on RbOsN2 by Materials Project

RbOsN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.21–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.44 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Os–N bond length. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Os5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Os5+ atoms.

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Materials Data on Ce2Si4OsRu3 by Materials Project

Ce2OsRu3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to two equivalent Os2- and eight Si4- atoms. Both Ce–Os bond lengths are 3.20 Å. There are four shorter (3.23 Å) and four longer (3.24 Å) Ce–Si bond lengths. Os2- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Si4- atoms. All Os–Si bond lengths are 2.40 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. In the second Ru4+ site, Ru4+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Os2-, and two equivalent Ru4+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ru4+ atoms.

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Materials Data on H12OsC4NO4F by Materials Project

OsO4FN(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aem2 space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four OsO4F clusters. In each OsO4F cluster, Os2- is bonded in a distorted trigonal bipyramidal geometry to four O2- and one F1- atom. There is three shorter (1.74 Å) and one longer (1.75 Å) Os–O bond length. The Os–F bond length is 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. F1- is bonded in a distorted single-bond geometry to one Os2- atom.

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Materials Data on ScB2Os by Materials Project

ScOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded in a 1-coordinate geometry to one Os2- and two equivalent B atoms. The Sc–Os bond length is 2.87 Å. Both Sc–B bond lengths are 2.49 Å. Os2- is bonded in a 7-coordinate geometry to one Sc2+ and six equivalent B atoms. There are two shorter (2.17 Å) and four longer (2.22 Å) Os–B bond lengths. B is bonded in a 5-coordinate geometry to one Sc2+, three equivalent Os2-, and two equivalent B atoms. There is one shorter (1.76 Å) and one longer (1.89 Å) B–B bond length.

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Materials Data on YbB2Os by Materials Project

YbOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to one Os2- and four equivalent B atoms. The Yb–Os bond length is 2.89 Å. There are two shorter (2.64 Å) and two longer (2.66 Å) Yb–B bond lengths. Os2- is bonded in a 7-coordinate geometry to one Yb2+ and six equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.22–2.27 Å. B is bonded in a 7-coordinate geometry to two equivalent Yb2+, three equivalent Os2-, and two equivalent B atoms. There is one shorter (1.77 Å) and one longer (1.86 Å) B–B bond length.

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Materials Data on NbGaOs2 by Materials Project

NbOs2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbOs2Ga ribbons oriented in the (1, 0, 0) direction. Nb2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Nb–Os bond lengths are 2.20 Å. Os2- is bonded in a linear geometry to one Nb2+ and one Ga2+ atom. The Os–Ga bond length is 2.47 Å. Ga2+ is bonded in a linear geometry to two equivalent Os2- atoms.

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Materials Data on Ta2B2Os by Materials Project

Ta2OsB2 is Tungsten boride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ta4+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six equivalent B3- atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Ta–Os bond lengths. There are a spread of Ta–B bond distances ranging from 2.42–2.49 Å. Os2- is bonded in a 12-coordinate geometry to eight equivalent Ta4+ and four equivalent B3- atoms. All Os–B bond lengths are 2.39 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Ta4+, two equivalent Os2-, and one B3- atom. The B–B bond length is 1.90 Å.

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Materials Data on NbTe4Os by Materials Project

NbOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NbOsTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.71–2.95 Å. In the second Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.70–2.93 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.68–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.69–2.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Os3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Os3+ atom.

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Materials Data on BeCrOs2 by Materials Project

BeCrOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeCrOs2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Be–Os bond lengths are 2.28 Å. Cr2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Cr–Os bond lengths are 2.10 Å. Os2- is bonded in a linear geometry to one Be2+ and one Cr2+ atom.

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Materials Data on MgNbOs2 by Materials Project

MgNbOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgNbOs2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Mg–Os bond lengths are 2.71 Å. Nb2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Nb–Os bond lengths are 2.23 Å. Os2- is bonded in a linear geometry to one Mg2+ and one Nb2+ atom.

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Materials Data on NdPOs2C by Materials Project

NdOs2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Nd–C bond lengths are 2.70 Å. Os2- is bonded in a distorted single-bond geometry to one C4- and three equivalent P5+ atoms. The Os–C bond length is 1.89 Å. There are one shorter (2.44 Å) and two longer (2.52 Å) Os–P bond lengths. C4- is bonded to four equivalent Nd3+ and two equivalent Os2- atoms to form a mixture of corner and edge-sharing CNd4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°. P5+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.

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Materials Data on Th(BOs)2 by Materials Project

Th(OsB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms. All Th–Os bond lengths are 3.04 Å. Os2- is bonded in a 4-coordinate geometry to two equivalent Th4+ and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Os–B bond lengths. B is bonded to four equivalent Os2- atoms to form a mixture of distorted edge and corner-sharing BOs4 trigonal pyramids.

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Materials Data on Sc3OsC4 by Materials Project

Sc3OsC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four equivalent Os1- and eight equivalent C2- atoms to form distorted ScOs4C8 cuboctahedra that share corners with four equivalent ScOs4C8 cuboctahedra, corners with eight equivalent CSc5OsC pentagonal bipyramids, edges with two equivalent ScOs4C8 cuboctahedra, edges with eight equivalent CSc5OsC pentagonal bipyramids, and faces with two equivalent ScOs4C8 cuboctahedra. All Sc–Os bond lengths are 2.80 Å. All Sc–C bond lengths are 2.41 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C2- atoms. There are two shorter (2.37 Å) and four longer (2.40 Å) Sc–C bond lengths. Os1- is bonded in a distorted square co-planar geometry to four equivalent Sc3+ and four equivalent C2- atoms. All Os–C bond lengths are 2.20 Å. C2- is bonded to five Sc3+, one Os1-, and one C2- atom to form distorted CSc5OsC pentagonal bipyramids that share corners with two equivalent ScOs4C8 cuboctahedra, corners with thirteen equivalent CSc5OsC pentagonal bipyramids, edges with two equivalent ScOs4C8 cuboctahedra, edges with five equivalent CSc5OsC pentagonal bipyramids, and faces with three equivalent CSc5OsC pentagonal bipyramids. The C–C bond length is 1.44 Å.

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Materials Data on TiGeOs2 by Materials Project

TiOs2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiOs2Ge ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Ti–Os bond lengths are 2.13 Å. Os2- is bonded in a linear geometry to one Ti2+ and one Ge2+ atom. The Os–Ge bond length is 2.35 Å. Ge2+ is bonded in a linear geometry to two equivalent Os2- atoms.

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