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At least 1,135 records · Page 63
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DOE OSTI2020

Materials Data on OsRh2(NCl)10 by Materials Project

OsRh2(NCl)10 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two OsRh2(NCl)10 ribbons oriented in the (0, 1, 0) direction. Os8+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.28–2.32 Å. Rh4+ is bonded in a 5-coordinate geometry to five N+0.60- atoms. There are a spread of Rh–N bond distances ranging from 1.76–2.25 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a distorted single-bond geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 2.57 Å. In the second N+0.60- site, N+0.60- is bonded in an L-shaped geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.55 Å. In the third N+0.60- site, N+0.60- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.64 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os8+ and two equivalent N+0.60- atoms.

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Materials Data on Lu2B6Os by Materials Project

Lu2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.68–2.78 Å. In the second Lu3+ site, Lu3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.56–2.59 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.32–2.38 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, 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 third B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.82 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.78 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. The B–B bond length is 2.08 Å.

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Materials Data on LiCa3OsO6 by Materials Project

LiCa3OsO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share faces with two equivalent OsO6 octahedra. All Li–O bond lengths are 2.24 Å. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share faces with two equivalent LiO6 pentagonal pyramids. All Os–O bond lengths are 1.99 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one Os5+ atom.

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Materials Data on BeOsO3 by Materials Project

BeOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent OsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.72 Å. Os4+ is bonded to twelve equivalent O2- atoms to form OsO12 cuboctahedra that share corners with twelve equivalent OsO12 cuboctahedra, faces with six equivalent OsO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Os–O bond lengths are 2.43 Å. O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Os4+ atoms.

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Materials Data on ThSi3Os by Materials Project

ThOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th4+ is bonded to twelve Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ThSi12 cuboctahedra. There are a spread of Th–Si bond distances ranging from 3.11–3.42 Å. Os8+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.37 Å) and four longer (2.39 Å) Os–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted single-bond geometry to four equivalent Th4+, one Os8+, and four equivalent Si4- atoms. All Si–Si bond lengths are 2.63 Å. In the second Si4- site, Si4- is bonded in a distorted bent 120 degrees geometry to four equivalent Th4+, two equivalent Os8+, and two equivalent Si4- atoms.

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Materials Data on CeSi2OsRu by Materials Project

CeOsRuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.24 Å. Os1+ is bonded to four equivalent Si4- atoms to form OsSi4 tetrahedra that share corners with four equivalent OsSi4 tetrahedra and edges with four equivalent RuSi4 tetrahedra. All Os–Si bond lengths are 2.40 Å. Ru4+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with four equivalent RuSi4 tetrahedra and edges with four equivalent OsSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Os1+, and two equivalent Ru4+ atoms.

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Materials Data on NaOsO3 by Materials Project

NaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is four shorter (1.96 Å) and two longer (1.97 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Os5+ atoms.

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Materials Data on OsC by Materials Project

COs crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Os2- is bonded to four equivalent C2+ atoms to form corner-sharing OsC4 trigonal pyramids. There are one shorter (2.03 Å) and three longer (2.06 Å) Os–C bond lengths. C2+ is bonded in a rectangular see-saw-like geometry to four equivalent Os2- atoms.

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Materials Data on TbB2Os by Materials Project

TbOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Tb–B bond distances ranging from 2.63–2.95 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 2.24–2.29 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Tb3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) B–B bond length.

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Materials Data on Dy2OsC2 by Materials Project

Dy2OsC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.47–2.59 Å. In the second Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Dy–C bond distances ranging from 2.55–2.58 Å. 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 Dy3+ and two equivalent Os2+ atoms to form a mixture of corner and edge-sharing CDy4Os2 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. In the second C4- site, C4- is bonded to five Dy3+ and one Os2+ atom to form a mixture of corner and edge-sharing CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 3–40°.

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Materials Data on Sr2CrOsO6 by Materials Project

Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3 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 CrO6 octahedra, and faces with four equivalent OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.88 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.00 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Os–O bond lengths are 1.97 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Cr3+, and one Os5+ atom.

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Materials Data on Ba2ScOsO6 by Materials Project

Ba2ScOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.92 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.13 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Os5+ atom.

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Materials Data on OsBr3N5O by Materials Project

OsN5OBr2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and two OsN5OBr2 sheets oriented in the (0, 0, 1) direction. In each OsN5OBr2 sheet, Os8+ is bonded in a square pyramidal geometry to five N3- atoms. There is one shorter (1.83 Å) and four longer (1.96 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Os8+ and two equivalent Br3+ atoms. Both N–Br bond lengths are 2.21 Å. O2- is bonded in a single-bond geometry to one N3- atom. Br3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms.

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Materials Data on Ba2OsO4 by Materials Project

Ba2OsO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.72 Å) and eight longer (2.84 Å) Ba–O bond lengths. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.11 Å) Os–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Os4+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Os4+ atom to form OBa5Os octahedra that share corners with seventeen OBa4Os2 octahedra, edges with eight equivalent OBa5Os octahedra, and faces with four equivalent OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

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Materials Data on NdFeSi2Os by Materials Project

NdOsFeSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.19 Å. Os2+ is bonded to four equivalent Si4- atoms to form OsSi4 tetrahedra that share corners with four equivalent OsSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Os–Si bond lengths are 2.35 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent OsSi4 tetrahedra. All Fe–Si bond lengths are 2.35 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Os2+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.64 Å.

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Materials Data on PuB2Os by Materials Project

PuOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.62–2.89 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 2.25–2.32 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) B–B bond length.

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Materials Data on VOs by Materials Project

VOs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V2+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms. All V–Os bond lengths are 2.66 Å. Os2- is bonded to six equivalent V2+ atoms to form a mixture of distorted edge, face, and corner-sharing OsV6 cuboctahedra.

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Materials Data on DyOs3 by Materials Project

DyOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent Os1- atoms to form a mixture of corner and face-sharing DyOs12 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Dy–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Dy3+ atoms.

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