Materials Data on MoWC2 by Materials Project

Abstract

WMoC2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W2+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight equivalent MoC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four equivalent MoC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.20 Å) and four longer (2.21 Å) W–C bond lengths. Mo6+ is bonded to six C4- atoms to form distorted MoC6 pentagonal pyramids that share corners with four equivalent MoC6 pentagonal pyramids, corners with eight equivalent WC6 pentagonal pyramids, edges with two equivalent MoC6 pentagonal pyramids, edges with four equivalent WC6 pentagonal pyramids, and faces with two equivalent MoC6 pentagonal pyramids. There are four shorter (2.21 Å) and two longer (2.22 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent W2+ and four equivalent Mo6+ atoms to form a mixture of distorted corner, edge, and face-sharing CMo4W2 pentagonal pyramids. In the second C4- site, C4- is bonded to four equivalent W2+ and two equivalent Mo6+ atoms to form distorted CMo2W4 pentagonal pyramids that share corners with twelve CMo4W2 pentagonal pyramids, edges with six CMo4W2 pentagonal pyramids, and faces with two equivalent CMo2W4 pentagonal pyramids.