Materials Data on Ni3Mo3C by Materials Project

Abstract

Ni3Mo3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Ni and two equivalent C atoms. There are a spread of Mo–Ni bond distances ranging from 2.64–2.73 Å. Both Mo–C bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.40 Å) and three longer (2.61 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.