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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3CaIr2O9 by Materials Project

Ba3CaIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. 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 BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. In the second 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 CaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.92 Å) and six longer (2.95 Å) Ba–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–O bond lengths are 2.27 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ir5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CaIr2O9 by Materials Project

Ba3CaIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ba–O bond distances ranging from 2.91–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.19 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ca–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ir–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗