Materials Data on Mg2VWO6 by Materials Project

Abstract

Mg2VWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of W–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one W3+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one V5+, and one W3+ atom to form distorted corner-sharing OMg2VW trigonal pyramids.