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DOE OSTI2020

Materials Data on Gd3OsO7 by Materials Project

Gd3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.69 Å) Gd–O bond lengths. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 Å) and four longer (1.99 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Os5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Os5+ atoms. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

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Materials Data on Nd3OsO7 by Materials Project

Nd3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.75 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are four shorter (1.99 Å) and two longer (2.01 Å) Os–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Os5+ atom.

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Materials Data on Sr2NiOsO6 by Materials Project

Sr2OsNiO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted 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 NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There is four shorter (1.94 Å) and two longer (1.95 Å) Os–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.07 Å) and two longer (2.09 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Os6+, and one Ni2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Os6+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OSr4NiOs octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

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Materials Data on Na5OsO6 by Materials Project

Na5OsO6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.31 Å) and two longer (2.80 Å) Na–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.90 Å) and four longer (1.94 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Os7+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Os7+ atom to form a mixture of distorted corner and edge-sharing ONa5Os octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

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Materials Data on OsS2 by Materials Project

SSOs is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent S2- atoms to form OsS6 octahedra that share corners with twelve equivalent OsS6 octahedra and corners with six equivalent SOs3S tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Os–S bond lengths are 2.37 Å. S2- is bonded to three equivalent Os4+ and one S2- atom to form distorted SOs3S tetrahedra that share corners with three equivalent OsS6 octahedra and corners with fifteen equivalent SOs3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. The S–S bond length is 2.28 Å.

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Materials Data on OsN2 by Materials Project

OsN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with eight equivalent OsN6 octahedra, corners with six equivalent NOs3N tetrahedra, and edges with two equivalent OsN6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.07 Å) and four longer (2.11 Å) Os–N bond lengths. N3- is bonded to three equivalent Os6+ and one N3- atom to form distorted NOs3N tetrahedra that share corners with three equivalent OsN6 octahedra, corners with thirteen equivalent NOs3N tetrahedra, and an edgeedge with one NOs3N tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. The N–N bond length is 1.41 Å.

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Materials Data on Te2Os by Materials Project

OsTe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent Te2- atoms to form corner-sharing OsTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Os–Te bond lengths are 2.68 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Os4+ and one Te2- atom. The Te–Te bond length is 2.87 Å.

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Materials Data on Hg2Os2O7 by Materials Project

Hg2Os2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and edges with six equivalent HgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Os–O bond lengths are 1.95 Å. Hg2+ is bonded to eight O2- atoms to form distorted HgO8 hexagonal bipyramids that share edges with six equivalent HgO8 hexagonal bipyramids and edges with six equivalent OsO6 octahedra. There are two shorter (2.25 Å) and six longer (2.67 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os5+ and two equivalent Hg2+ atoms.

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Materials Data on NaNd2OsO6 by Materials Project

NaNd2OsO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are four shorter (2.31 Å) and two longer (2.35 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.96 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Nd3+, and one Os5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Os5+ atom to form distorted corner-sharing ONaNd2Os trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Os5+ atom.

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Materials Data on Ba2NaOsO6 by Materials Project

Ba2NaOsO6 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.29 Å. 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 NaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.98 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Os7+ atom.

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Materials Data on OsF6 by Materials Project

OsF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four osmium hexafluoride molecules. Os6+ is bonded in an octahedral geometry to six F1- atoms. All Os–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom.

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Materials Data on P2Os by Materials Project

OsP2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Os2- is bonded to six equivalent P1+ atoms to form a mixture of corner and edge-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.36 Å) and four longer (2.40 Å) Os–P bond lengths. P1+ is bonded in a distorted trigonal planar geometry to three equivalent Os2- atoms.

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Materials Data on K2OsCl6 by Materials Project

K2OsCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent OsCl6 octahedra. All K–Cl bond lengths are 3.53 Å. Os4+ is bonded to six equivalent Cl1- atoms to form OsCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Os–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Os4+ atom.

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Materials Data on As2Os by Materials Project

OsAs2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Os2- is bonded to six equivalent As1+ atoms to form a mixture of distorted edge and corner-sharing OsAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.47 Å) and four longer (2.51 Å) Os–As bond lengths. As1+ is bonded in a distorted trigonal planar geometry to three equivalent Os2- atoms.

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Materials Data on OsSe2 by Materials Project

OsSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent Se2- atoms to form corner-sharing OsSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Os–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Os4+ and one Se2- atom. The Se–Se bond length is 2.55 Å.

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Materials Data on SiOs by Materials Project

OsSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Os4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.80 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Os4+ atoms.

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Materials Data on Sb2Os by Materials Project

OsSb2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Os2- is bonded to six equivalent Sb1+ atoms to form a mixture of corner and edge-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.65 Å) and four longer (2.69 Å) Os–Sb bond lengths. Sb1+ is bonded in a 3-coordinate geometry to three equivalent Os2- atoms.

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Materials Data on OsBr4 by Materials Project

OsBr4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four OsBr4 ribbons oriented in the (1, 0, 0) direction. Os4+ is bonded to six Br1- atoms to form edge-sharing OsBr6 octahedra. There are a spread of Os–Br bond distances ranging from 2.43–2.58 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Os4+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Os4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Os4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Os4+ atoms.

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