Materials Data on Ba2SrWO6 by Materials Project

Abstract

Ba2SrWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.84 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are four shorter (2.46 Å) and two longer (2.47 Å) Sr–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. All W–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sr2+, and one W6+ atom.