Materials Data on Mo2W2C3 by Materials Project

Abstract

W2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W2+ is bonded to five C4- atoms to form a mixture of distorted edge and corner-sharing WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.14–2.19 Å. Mo4+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Mo–C bond distances ranging from 2.15–2.22 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent W2+ and two equivalent Mo4+ atoms to form CMo2W4 octahedra that share corners with twelve equivalent CMo3W3 octahedra, edges with two equivalent CMo2W4 octahedra, and faces with two equivalent CMo3W3 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second C4- site, C4- is bonded to three equivalent W2+ and three equivalent Mo4+ atoms to form CMo3W3 octahedra that share corners with six equivalent CMo2W4 octahedra, edges with six equivalent CMo3W3 octahedra, and a faceface with one CMo2W4 octahedra. The corner-sharing octahedra tilt angles range from 46–47°.