Materials Data on Co2Mo4N by Materials Project

Abstract

Mo4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Mo–Co bond lengths are 2.43 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Mo–Co bond lengths. Both Mo–N bond lengths are 2.12 Å. Co is bonded in a 12-coordinate geometry to nine Mo and three equivalent Co atoms. All Co–Co bond lengths are 2.61 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 41°.