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DOE OSTI2020

Materials Data on Er2OsC2 by Materials Project

Er2OsC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing ErC5 square pyramids. There are a spread of Er–C bond distances ranging from 2.46–2.56 Å. In the second Er3+ site, Er3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Er–C bond distances ranging from 2.51–2.55 Å. Os2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of Os–C bond distances ranging from 1.94–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Er3+ and two equivalent Os2+ atoms to form a mixture of corner and edge-sharing CEr4Os2 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. In the second C4- site, C4- is bonded to five Er3+ and one Os2+ atom to form a mixture of corner and edge-sharing CEr5Os octahedra. The corner-sharing octahedra tilt angles range from 3–39°.

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Materials Data on Ca(Sb3Os)4 by Materials Project

CaOs4Sb12 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two calcium 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 54°. All Os–Sb bond lengths are 2.65 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

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Materials Data on Ba2InOsO6 by Materials Project

Ba2InOsO6 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 OsO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.95 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.00 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Os5+, and one In3+ atom.

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Materials Data on Sr3OsN3 by Materials Project

Sr3OsN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.70–2.93 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.71–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.70–2.92 Å. Os3+ is bonded in a trigonal planar geometry to three N3- atoms. All Os–N bond lengths are 1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NSr5Os octahedra. The corner-sharing octahedra tilt angles range from 17–45°. In the second N3- site, N3- is bonded to five Sr2+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NSr5Os octahedra. The corner-sharing octahedra tilt angles range from 18–45°. In the third N3- site, N3- is bonded to five Sr2+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NSr5Os octahedra. The corner-sharing octahedra tilt angles range from 18–45°.

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Materials Data on Sr2MgOsO6 by Materials Project

Sr2MgOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.94 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Mg–O bond lengths are 2.05 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is four shorter (1.93 Å) and two longer (1.94 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Os6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mg2+, and one Os6+ atom.

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Materials Data on Sr2CrOsO6 by Materials Project

Sr2CrOsO6 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 CrO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.80 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 0°. 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 0°. All Os–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Cr3+, and one Os5+ atom.

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Materials Data on CsOsO3 by Materials Project

CsOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Cs–O bond lengths are 2.87 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Os5+ atoms to form a mixture of distorted corner, edge, and face-sharing OCs4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Ba2SmOsO6 by Materials Project

Ba2SmOsO6 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 SmO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 3.03 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 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 Sm–O bond lengths are 2.29 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Os5+ atom.

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Materials Data on Dy2B6Os by Materials Project

Dy2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Dy–B bond distances ranging from 2.73–2.82 Å. In the second Dy3+ site, Dy3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing DyB12 cuboctahedra. There are four shorter (2.61 Å) and eight longer (2.63 Å) Dy–B bond lengths. 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 Dy3+, 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 Dy3+, 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 Dy3+, 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 Dy3+, 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 Dy3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Dy3+ and three B2- atoms. The B–B bond length is 2.16 Å.

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Materials Data on MnSiOs2 by Materials Project

MnOs2Si is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two manganese molecules and two Os2Si clusters. In each Os2Si cluster, Os1+ is bonded in a single-bond geometry to one Si4- atom. The Os–Si bond length is 2.19 Å. Si4- is bonded in a linear geometry to two equivalent Os1+ atoms.

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Materials Data on Ba2MgOsO6 by Materials Project

Ba2MgOsO6 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 MgO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.89 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 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 Mg–O bond lengths are 2.13 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mg2+, and one Os6+ atom.

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Materials Data on ErB2Os by Materials Project

ErOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Er–B bond distances ranging from 2.59–2.92 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 2.24–2.27 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Er3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.78 Å) and one longer (1.91 Å) B–B bond length.

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Materials Data on Ca2H6Os by Materials Project

Ca2OsH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H+0.33- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. All Ca–H bond lengths are 2.56 Å. Os2- is bonded to six equivalent H+0.33- atoms to form OsH6 octahedra that share faces with eight equivalent CaH12 cuboctahedra. All Os–H bond lengths are 1.73 Å. H+0.33- is bonded to four equivalent Ca2+ and one Os2- atom to form a mixture of face, edge, and corner-sharing HCa4Os square pyramids.

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Materials Data on U2OsC2 by Materials Project

U2OsC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U5+ is bonded to five equivalent C4- atoms to form a mixture of distorted edge and corner-sharing UC5 square pyramids. There are one shorter (2.29 Å) and four longer (2.46 Å) U–C bond lengths. Os2- is bonded in a linear geometry to two equivalent C4- atoms. Both Os–C bond lengths are 2.14 Å. C4- is bonded to five equivalent U5+ and one Os2- atom to form a mixture of edge and corner-sharing CU5Os octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

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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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