Materials Data on W4C3O by Materials Project

Abstract

W4C3O is Tungsten Carbide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to three equivalent C4- and three equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing WC3O3 pentagonal pyramids. All W–C bond lengths are 2.19 Å. All W–O bond lengths are 2.38 Å. In the second W+3.50+ site, W+3.50+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with twelve WC3O3 pentagonal pyramids, edges with six equivalent WC6 pentagonal pyramids, and faces with two WC3O3 pentagonal pyramids. There are three shorter (2.23 Å) and three longer (2.25 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six equivalent W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. O2- is bonded in a 6-coordinate geometry to six equivalent W+3.50+ atoms.