Zn3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8In4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent Zn(2)Zn8In4 cuboctahedra, corners with eight equivalent In(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with six equivalent In(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra. In(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form InZn12 cuboctahedra that share corners with four equivalent In(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8In4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra.
Zn3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8In4 cuboctahedra. All Zn(1)-Zn(1) bond lengths are 2.98 Å. All Zn(1)-Zn(2) bond lengths are 2.94 Å. All Zn(1)-In(1) bond lengths are 2.94 Å. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent Zn(2)Zn8In4 cuboctahedra, corners with eight equivalent In(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with six equivalent In(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra. All Zn(2)-In(1) bond lengths are 2.98 Å. In(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form InZn12 cuboctahedra that share corners with four equivalent In(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8In4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra.