Materials Data on Co2Mo3N by Materials Project

Abstract

Co2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Co and two equivalent N atoms. There are a spread of Mo–Co bond distances ranging from 2.72–2.83 Å. Both Mo–N bond lengths are 2.09 Å. Co is bonded to nine equivalent Mo and three equivalent Co atoms to form CoCo3Mo9 cuboctahedra that share corners with fifteen equivalent CoCo3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent CoCo3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Co–Co bond lengths are 2.47 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent CoCo3Mo9 cuboctahedra, and faces with eight equivalent CoCo3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.