Materials Data on W3C by Materials Project

Abstract

CW3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to eight W and four equivalent C atoms to form distorted WW8C4 cuboctahedra that share corners with twelve equivalent WW8C4 cuboctahedra, edges with eight equivalent WW8C4 cuboctahedra, edges with eight equivalent CW12 cuboctahedra, faces with four equivalent CW12 cuboctahedra, and faces with ten equivalent WW8C4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.87 Å) W–W bond lengths. All W–C bond lengths are 2.87 Å. In the second W site, W is bonded in a square co-planar geometry to eight equivalent W and four equivalent C atoms. All W–C bond lengths are 2.50 Å. C is bonded to twelve W atoms to form distorted CW12 cuboctahedra that share corners with four equivalent CW12 cuboctahedra, edges with eight equivalent CW12 cuboctahedra, edges with sixteen equivalent WW8C4 cuboctahedra, faces with four equivalent CW12 cuboctahedra, and faces with eight equivalent WW8C4 cuboctahedra.