Materials Data on Co3Mo by Materials Project

Abstract

Co3Mo is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Co atoms to form MoCo6Mo6 cuboctahedra that share corners with six equivalent MoCo6Mo6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, edges with twelve equivalent CoCo9Mo3 cuboctahedra, faces with six equivalent MoCo6Mo6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Mo–Mo bond lengths are 2.63 Å. All Mo–Co bond lengths are 2.65 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent MoCo6Mo6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent MoCo6Mo6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Mo and nine Co atoms to form CoCo9Mo3 cuboctahedra that share corners with eighteen equivalent CoCo9Mo3 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent MoCo6Mo6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.63 Å.