Materials Data on CaWO4 by Materials Project

Abstract

CaWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.69 Å. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W6+ atom.