Materials Data on Ba3SrRu2O9 by Materials Project

Abstract

Ba3SrRu2O9 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 2.72–3.33 Å. In the second 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 2.70–3.09 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sr–O bond distances ranging from 2.39–2.46 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ru–O bond distances ranging from 1.91–2.12 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 Ru5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom.