Materials Data on Ba3SrIr2O9 by Materials Project

Abstract

Ba3SrIr2O9 is Orthorhombic 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 in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.47 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.43 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ir–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. 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 Sr2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms.