Materials Data on Ba3BiIrRuO9 by Materials Project

Abstract

Ba3BiRuIrO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.78–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 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 2.71–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ir–O bond distances ranging from 2.01–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Bi–O bond distances ranging from 2.27–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom.