Materials Data on Ca2SnWO6 by Materials Project

Abstract

Ca2WSnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.08 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sn–O bond distances ranging from 2.39–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W6+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Sn2+ atom.