Materials Data on W2O3 by Materials Project

Abstract

W2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of W–O bond distances ranging from 2.08–2.42 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of W–O bond distances ranging from 1.96–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six W3+ atoms to form OW6 octahedra that share corners with four equivalent OW5 square pyramids, edges with two equivalent OW6 octahedra, and edges with six equivalent OW5 square pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W3+ atoms. In the third O2- site, O2- is bonded to five W3+ atoms to form distorted OW5 square pyramids that share corners with two equivalent OW6 octahedra, edges with three equivalent OW6 octahedra, and edges with four equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 20°. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W3+ atoms.