Co3Cr crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded to six equivalent Cr(1) and six equivalent Co(2) atoms to form CrCr6Co6 cuboctahedra that share corners with six equivalent Cr(1)Cr6Co6 cuboctahedra, corners with twelve equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Cr(1)Cr6Co6 cuboctahedra, edges with twelve equivalent Co(2)Cr3Co9 cuboctahedra, faces with two equivalent Co(1)Co12 cuboctahedra, faces with six equivalent Cr(1)Cr6Co6 cuboctahedra, and faces with twelve equivalent Co(2)Cr3Co9 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(1) and six equivalent Co(2) atoms to form CoCo12 cuboctahedra that share corners with six equivalent Co(1)Co12 cuboctahedra, corners with twelve equivalent Cr(1)Cr6Co6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with twelve equivalent Co(2)Cr3Co9 cuboctahedra, faces with two equivalent Cr(1)Cr6Co6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with twelve equivalent Co(2)Cr3Co9 cuboctahedra. In the second Co site, Co(2) is bonded to three equivalent Cr(1), three equivalent Co(1), and six equivalent Co(2) atoms to form CoCr3Co9 cuboctahedra that share corners with eighteen equivalent Co(2)Cr3Co9 cuboctahedra, edges with six equivalent Cr(1)Cr6Co6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Co(2)Cr3Co9 cuboctahedra, faces with six equivalent Cr(1)Cr6Co6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with eight equivalent Co(2)Cr3Co9 cuboctahedra.
Co3Cr crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded to six equivalent Cr(1) and six equivalent Co(2) atoms to form CrCr6Co6 cuboctahedra that share corners with six equivalent Cr(1)Cr6Co6 cuboctahedra, corners with twelve equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Cr(1)Cr6Co6 cuboctahedra, edges with twelve equivalent Co(2)Cr3Co9 cuboctahedra, faces with two equivalent Co(1)Co12 cuboctahedra, faces with six equivalent Cr(1)Cr6Co6 cuboctahedra, and faces with twelve equivalent Co(2)Cr3Co9 cuboctahedra. All Cr(1)-Cr(1) bond lengths are 2.50 Å. All Cr(1)-Co(2) bond lengths are 2.46 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(1) and six equivalent Co(2) atoms to form CoCo12 cuboctahedra that share corners with six equivalent Co(1)Co12 cuboctahedra, corners with twelve equivalent Cr(1)Cr6Co6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with twelve equivalent Co(2)Cr3Co9 cuboctahedra, faces with two equivalent Cr(1)Cr6Co6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with twelve equivalent Co(2)Cr3Co9 cuboctahedra. All Co(1)-Co(1) bond lengths are 2.50 Å. All Co(1)-Co(2) bond lengths are 2.47 Å. In the second Co site, Co(2) is bonded to three equivalent Cr(1), three equivalent Co(1), and six equivalent Co(2) atoms to form CoCr3Co9 cuboctahedra that share corners with eighteen equivalent Co(2)Cr3Co9 cuboctahedra, edges with six equivalent Cr(1)Cr6Co6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Co(2)Cr3Co9 cuboctahedra, faces with six equivalent Cr(1)Cr6Co6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with eight equivalent Co(2)Cr3Co9 cuboctahedra. All Co(2)-Co(2) bond lengths are 2.50 Å.