Co3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Co(1), four equivalent Co(2), and four equivalent Zn(1) atoms to form CoZn4Co8 cuboctahedra that share corners with twelve equivalent Co(1)Zn4Co8 cuboctahedra, edges with eight equivalent Co(1)Zn4Co8 cuboctahedra, edges with eight equivalent Co(2)Zn4Co8 cuboctahedra, edges with eight equivalent Zn(1)Co12 cuboctahedra, faces with four equivalent Co(2)Zn4Co8 cuboctahedra, faces with four equivalent Zn(1)Co12 cuboctahedra, and faces with ten equivalent Co(1)Zn4Co8 cuboctahedra. In the second Co site, Co(2) is bonded to eight equivalent Co(1) and four equivalent Zn(1) atoms to form CoZn4Co8 cuboctahedra that share corners with four equivalent Co(2)Zn4Co8 cuboctahedra, corners with eight equivalent Zn(1)Co12 cuboctahedra, edges with eight equivalent Co(2)Zn4Co8 cuboctahedra, edges with sixteen equivalent Co(1)Zn4Co8 cuboctahedra, faces with four equivalent Co(2)Zn4Co8 cuboctahedra, faces with six equivalent Zn(1)Co12 cuboctahedra, and faces with eight equivalent Co(1)Zn4Co8 cuboctahedra. Zn(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form ZnCo12 cuboctahedra that share corners with four equivalent Zn(1)Co12 cuboctahedra, corners with eight equivalent Co(2)Zn4Co8 cuboctahedra, edges with eight equivalent Zn(1)Co12 cuboctahedra, edges with sixteen equivalent Co(1)Zn4Co8 cuboctahedra, faces with four equivalent Zn(1)Co12 cuboctahedra, faces with six equivalent Co(2)Zn4Co8 cuboctahedra, and faces with eight equivalent Co(1)Zn4Co8 cuboctahedra.
Co3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Co(1), four equivalent Co(2), and four equivalent Zn(1) atoms to form CoZn4Co8 cuboctahedra that share corners with twelve equivalent Co(1)Zn4Co8 cuboctahedra, edges with eight equivalent Co(1)Zn4Co8 cuboctahedra, edges with eight equivalent Co(2)Zn4Co8 cuboctahedra, edges with eight equivalent Zn(1)Co12 cuboctahedra, faces with four equivalent Co(2)Zn4Co8 cuboctahedra, faces with four equivalent Zn(1)Co12 cuboctahedra, and faces with ten equivalent Co(1)Zn4Co8 cuboctahedra. All Co(1)-Co(1) bond lengths are 2.52 Å. All Co(1)-Co(2) bond lengths are 2.53 Å. All Co(1)-Zn(1) bond lengths are 2.53 Å. In the second Co site, Co(2) is bonded to eight equivalent Co(1) and four equivalent Zn(1) atoms to form CoZn4Co8 cuboctahedra that share corners with four equivalent Co(2)Zn4Co8 cuboctahedra, corners with eight equivalent Zn(1)Co12 cuboctahedra, edges with eight equivalent Co(2)Zn4Co8 cuboctahedra, edges with sixteen equivalent Co(1)Zn4Co8 cuboctahedra, faces with four equivalent Co(2)Zn4Co8 cuboctahedra, faces with six equivalent Zn(1)Co12 cuboctahedra, and faces with eight equivalent Co(1)Zn4Co8 cuboctahedra. All Co(2)-Zn(1) bond lengths are 2.52 Å. Zn(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form ZnCo12 cuboctahedra that share corners with four equivalent Zn(1)Co12 cuboctahedra, corners with eight equivalent Co(2)Zn4Co8 cuboctahedra, edges with eight equivalent Zn(1)Co12 cuboctahedra, edges with sixteen equivalent Co(1)Zn4Co8 cuboctahedra, faces with four equivalent Zn(1)Co12 cuboctahedra, faces with six equivalent Co(2)Zn4Co8 cuboctahedra, and faces with eight equivalent Co(1)Zn4Co8 cuboctahedra.