Materials Data on Ca2MoWO6 by Materials Project

Abstract

Ca2WMoO6 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 2.32–2.86 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of W–O bond distances ranging from 1.99–2.04 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W2+, and one Mo6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W2+, and one Mo6+ atom to form distorted corner-sharing OCa2MoW tetrahedra.