Materials Data on Mg2TiWO6 by Materials Project

Abstract

Mg2TiWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.66 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ti4+, and one W4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one Ti4+, and one W4+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one W4+ atom to form distorted corner-sharing OMg2TiW trigonal pyramids.