Materials Data on Co3Mo3N by Materials Project

Abstract

Co3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Co and two equivalent N atoms. There are a spread of Mo–Co bond distances ranging from 2.67–2.73 Å. Both Mo–N bond lengths are 2.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six equivalent Mo and six Co atoms. All Co–Co bond lengths are 2.51 Å. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent CoCo6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.