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DOE OSTI2020

Materials Data on Ba11(OsO6)4 by Materials Project

Ba11Os4O24 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with four equivalent OsO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. There are two inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Os–O bond distances ranging from 1.91–1.93 Å. In the second Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent BaO12 cuboctahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Os–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Os+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaOsO3 by Materials Project

BaOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent OsO6 octahedra. All Ba–O bond lengths are 2.87 Å. Os4+ is bonded to six equivalent O2- atoms to form OsO6 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 Os–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Os4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaOsO9 by Materials Project

BaOsO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. Os is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Os–O bond distances ranging from 1.77–2.04 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the third O site, O is bonded in a water-like geometry to one Ba and one Os atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Os atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ba and one Os atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Os atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗