Materials Data on Co6Mo6C by Materials Project

Abstract

Co6Mo6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a distorted single-bond geometry to six Co and one C atom. There are a spread of Mo–Co bond distances ranging from 2.59–2.72 Å. The Mo–C bond length is 2.15 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six equivalent Mo and six Co atoms. There are three shorter (2.35 Å) and three longer (2.54 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with six equivalent CMo6 octahedra and faces with six equivalent CoCo6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with twelve equivalent CoCo6Mo6 cuboctahedra.