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DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3OsO5 by Materials Project

Na3OsO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids and corners with six equivalent OsO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. Os7+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of Os–O bond distances ranging from 1.79–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Os7+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Na1+ and one Os7+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Os7+ atom to form distorted corner-sharing ONa3Os tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(OsO3)2 by Materials Project

Na(OsO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Na–O bond lengths are 3.14 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaOsO3 by Materials Project

NaOsO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. Os5+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.95 Å) and three longer (1.96 Å) Os–O bond length. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Os5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaOsO3 by Materials Project

NaOsO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.78 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Os–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO7 by Materials Project

Na2OsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.75–1.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Os atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na and one Os atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Os atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO8 by Materials Project

Na2OsO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent OsO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent OsO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Os is bonded to five O atoms to form OsO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.91 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Os atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Os atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Os atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Os atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO4 by Materials Project

Na2OsO4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent OsO6 octahedra, edges with three equivalent OsO6 octahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.53 Å) and three longer (2.82 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.59 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent OsO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Os–O bond distances ranging from 1.81–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Os6+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two equivalent Os6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗