Materials Data on BaSrCaWO6 by Materials Project

Abstract

BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.33 Å. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of W–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Ca2+, and one W6+ atom.