Materials Data on CrCo3 by Materials Project

Abstract

Co3Cr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Co atoms to form CrCr6Co6 cuboctahedra that share corners with six equivalent CrCr6Co6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent CrCr6Co6 cuboctahedra, edges with twelve equivalent CoCr3Co9 cuboctahedra, faces with six equivalent CrCr6Co6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–Co bond lengths are 2.46 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 CrCr6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent CrCr6Co6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.50 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Cr and nine Co atoms to form CoCr3Co9 cuboctahedra that share corners with eighteen equivalent CoCr3Co9 cuboctahedra, edges with six equivalent CrCr6Co6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent CrCr6Co6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.50 Å.