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DOE OSTI2020

Materials Data on Mg2OsS6 by Materials Project

Mg2OsS6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent S2- atoms to form MgS12 cuboctahedra that share corners with twelve equivalent MgS12 cuboctahedra, faces with six equivalent MgS12 cuboctahedra, and faces with four equivalent OsS6 octahedra. All Mg–S bond lengths are 3.14 Å. Os8+ is bonded to six equivalent S2- atoms to form OsS6 octahedra that share faces with eight equivalent MgS12 cuboctahedra. All Os–S bond lengths are 2.32 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Mg2+ and one Os8+ atom.

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Materials Data on CdOs2(NO2)4 by Materials Project

Cd(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, four cadmium molecules, and eight OsO4 clusters. 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 Ba(Sb3Os)4 by Materials Project

Ba(OsSb3)4 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two barium 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 55°. All Os–Sb bond lengths are 2.67 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

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Materials Data on Ca2ScOsO6 by Materials Project

Ca2ScOsO6 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 2.35–2.77 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are four shorter (2.10 Å) and two longer (2.11 Å) Sc–O bond lengths. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. All Os–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Sc3+, and one Os5+ atom to form distorted corner-sharing OCa2ScOs tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Os5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Os5+ atom.

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Materials Data on NaSr2OsO6 by Materials Project

NaSr2OsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 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 Na–O bond lengths are 2.20 Å. 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 NaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.90 Å. Os7+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Sr2+, and one Os7+ atom.

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Materials Data on SrOsO3 by Materials Project

SrOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.99 Å. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.02 Å) and two longer (2.03 Å) Os–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two equivalent Os4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Os4+ atoms.

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Materials Data on Tc3Os by Materials Project

Tc3Os crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded to twelve Tc+2.33- atoms to form a mixture of face, edge, and corner-sharing TcTc12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) Tc–Tc bond lengths. In the second Tc+2.33- site, Tc+2.33- is bonded to nine Tc+2.33- and three equivalent Os7+ atoms to form distorted TcTc9Os3 cuboctahedra that share corners with eighteen equivalent TcTc9Os3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Os bond lengths are 2.70 Å. Os7+ is bonded in a 6-coordinate geometry to six equivalent Tc+2.33- atoms.

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Materials Data on Ba6Os2N6O by Materials Project

Ba6Os2N6O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- and one O2- atom to form a mixture of distorted corner, edge, and face-sharing BaN5O pentagonal pyramids. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. The Ba–O bond length is 2.74 Å. Os4+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Os–N bond lengths are 1.83 Å. N3- is bonded to five equivalent Ba2+ and one Os4+ atom to form distorted NBa5Os octahedra that share corners with two equivalent OBa6 octahedra, corners with six equivalent NBa5Os octahedra, edges with eight equivalent NBa5Os octahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–70°. O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with twelve equivalent NBa5Os octahedra and faces with six equivalent NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 50–70°.

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Materials Data on UB4Os by Materials Project

UOsB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.75 Å. Os2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.26–2.41 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 U4+, two equivalent Os2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Os2+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U4+, four equivalent Os2+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.

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Materials Data on Th2Si3Os by Materials Project

Th2OsSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.14–3.24 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.16–3.24 Å. Os4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.38 Å) and two longer (2.43 Å) Os–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Os4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Os4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.

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Materials Data on LiOsO3 by Materials Project

LiOsO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.93 Å. Os5+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Os–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Os5+ atoms.

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Materials Data on TbOs3 by Materials Project

TbOs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent Os1- atoms to form a mixture of face and corner-sharing TbOs12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.95 Å) Tb–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Tb3+ atoms.

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Materials Data on Sr2H6Os by Materials Project

Sr2OsH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent H+0.33- atoms to form SrH12 cuboctahedra that share corners with twelve equivalent SrH12 cuboctahedra, faces with six equivalent SrH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. All Sr–H bond lengths are 2.71 Å. Os2- is bonded to six equivalent H+0.33- atoms to form OsH6 octahedra that share faces with eight equivalent SrH12 cuboctahedra. All Os–H bond lengths are 1.73 Å. H+0.33- is bonded to four equivalent Sr2+ and one Os2- atom to form a mixture of edge, face, and corner-sharing HSr4Os square pyramids.

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Materials Data on Si2Os by Materials Project

OsSi2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Os8+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Os–Si bond distances ranging from 2.46–2.61 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to five equivalent Os8+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Os8+ and three equivalent Si4- atoms. There are one shorter (2.29 Å) and two longer (2.60 Å) Si–Si bond lengths.

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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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