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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2LiOsO6 by Materials Project

Ba2LiOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 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 Li–O bond lengths are 2.19 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 LiO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.91 Å. Os7+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent LiO6 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 Li1+, four equivalent Ba2+, and one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LiOs2O9 by Materials Project

LiBa3Os2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Li–O bond lengths are 2.19 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.93 Å) and nine longer (2.95 Å) Ba–O bond lengths. Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.90 Å) and three longer (2.07 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 four Ba2+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Os+5.50+ atom.

36 MATERIALS SCIENCE↗