Materials Data on Ca2AgWO6 by Materials Project

Abstract

Ca2WAgO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ag–O bond distances ranging from 2.26–2.41 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 Ag2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Ag2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Ag2+ atom to form distorted corner-sharing OCa2AgW tetrahedra.