Materials Data on Mg2W3O8 by Materials Project

Abstract

Mg2W3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.39 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are four shorter (2.09 Å) and two longer (2.22 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are four shorter (2.04 Å) and two longer (2.12 Å) W–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two W4+ atoms to form a mixture of distorted corner and edge-sharing OMg2W2 tetrahedra.