Materials Data on Ni6W6C by Materials Project

Abstract

Ni6W6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 1-coordinate geometry to six Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.60–2.73 Å. The W–C bond length is 2.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent W and six Ni atoms. There are three shorter (2.37 Å) and three longer (2.58 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent W and six equivalent Ni atoms to form NiNi6W6 cuboctahedra that share corners with six equivalent CW6 octahedra and faces with six equivalent NiNi6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with twelve equivalent NiNi6W6 cuboctahedra.