Co3Bi 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 Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with twelve equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, and faces with ten equivalent Co(1)Co8Bi4 cuboctahedra. In the second Co site, Co(2) is bonded to eight equivalent Co(1) and four equivalent Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with four equivalent Co(2)Co8Bi4 cuboctahedra, corners with eight equivalent Bi(1)Co12 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with six equivalent Bi(1)Co12 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra. Bi(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form BiCo12 cuboctahedra that share corners with four equivalent Bi(1)Co12 cuboctahedra, corners with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, faces with six equivalent Co(2)Co8Bi4 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra.
Co3Bi 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 Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with twelve equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(1)Co8Bi4 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, and faces with ten equivalent Co(1)Co8Bi4 cuboctahedra. All Co(1)-Co(1) bond lengths are 2.73 Å. All Co(1)-Co(2) bond lengths are 2.70 Å. All Co(1)-Bi(1) bond lengths are 2.70 Å. In the second Co site, Co(2) is bonded to eight equivalent Co(1) and four equivalent Bi(1) atoms to form CoCo8Bi4 cuboctahedra that share corners with four equivalent Co(2)Co8Bi4 cuboctahedra, corners with eight equivalent Bi(1)Co12 cuboctahedra, edges with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Co(2)Co8Bi4 cuboctahedra, faces with six equivalent Bi(1)Co12 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra. All Co(2)-Bi(1) bond lengths are 2.73 Å. Bi(1) is bonded to four equivalent Co(2) and eight equivalent Co(1) atoms to form BiCo12 cuboctahedra that share corners with four equivalent Bi(1)Co12 cuboctahedra, corners with eight equivalent Co(2)Co8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Co12 cuboctahedra, edges with sixteen equivalent Co(1)Co8Bi4 cuboctahedra, faces with four equivalent Bi(1)Co12 cuboctahedra, faces with six equivalent Co(2)Co8Bi4 cuboctahedra, and faces with eight equivalent Co(1)Co8Bi4 cuboctahedra.