Materials Data on Mg2TaWO6 by Materials Project

Abstract

Mg2TaWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of W–O bond distances ranging from 2.14–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one W3+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one Ta5+, and one W3+ atom to form distorted corner-sharing OMg2TaW tetrahedra.