Materials Data on W3O8 by Materials Project

Abstract

W3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W3O8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. All W–O bond lengths are 1.96 Å. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two W+5.33+ atoms.