Materials Data on Ni3W3C by Materials Project

Abstract

W3Ni3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Ni and two equivalent C atoms. There are a spread of W–Ni bond distances ranging from 2.63–2.70 Å. Both W–C bond lengths are 2.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent W and six equivalent Ni atoms to form NiNi6W6 cuboctahedra that share edges with six equivalent CW6 octahedra and faces with six equivalent NiNi6W6 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent W and six Ni atoms. All Ni–Ni bond lengths are 2.66 Å. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with six equivalent CW6 octahedra and edges with six equivalent NiNi6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 50°.