MoCuAl2 crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Cu(1) and eight equivalent Al(1) atoms to form MoAl8Cu4 cuboctahedra that share corners with four equivalent Mo(1)Al8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Al8Cu4 cuboctahedra, edges with sixteen equivalent Al(1)Al4Cu4Mo4 cuboctahedra, faces with four equivalent Mo(1)Al8Cu4 cuboctahedra, faces with six equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with eight equivalent Al(1)Al4Cu4Mo4 cuboctahedra. Cu(1) is bonded to four equivalent Mo(1) and eight equivalent Al(1) atoms to form CuAl8Mo4 cuboctahedra that share corners with four equivalent Cu(1)Al8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Al8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with sixteen equivalent Al(1)Al4Cu4Mo4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, faces with six equivalent Mo(1)Al8Cu4 cuboctahedra, and faces with eight equivalent Al(1)Al4Cu4Mo4 cuboctahedra. Al(1) is bonded to four equivalent Mo(1), four equivalent Cu(1), and four equivalent Al(1) atoms to form distorted AlAl4Cu4Mo4 cuboctahedra that share corners with twelve equivalent Al(1)Al4Cu4Mo4 cuboctahedra, edges with eight equivalent Mo(1)Al8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Al(1)Al4Cu4Mo4 cuboctahedra, faces with four equivalent Mo(1)Al8Cu4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with ten equivalent Al(1)Al4Cu4Mo4 cuboctahedra.
MoCuAl2 crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Cu(1) and eight equivalent Al(1) atoms to form MoAl8Cu4 cuboctahedra that share corners with four equivalent Mo(1)Al8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Al8Cu4 cuboctahedra, edges with sixteen equivalent Al(1)Al4Cu4Mo4 cuboctahedra, faces with four equivalent Mo(1)Al8Cu4 cuboctahedra, faces with six equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with eight equivalent Al(1)Al4Cu4Mo4 cuboctahedra. All Mo(1)-Cu(1) bond lengths are 2.72 Å. All Mo(1)-Al(1) bond lengths are 2.75 Å. Cu(1) is bonded to four equivalent Mo(1) and eight equivalent Al(1) atoms to form CuAl8Mo4 cuboctahedra that share corners with four equivalent Cu(1)Al8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Al8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with sixteen equivalent Al(1)Al4Cu4Mo4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, faces with six equivalent Mo(1)Al8Cu4 cuboctahedra, and faces with eight equivalent Al(1)Al4Cu4Mo4 cuboctahedra. All Cu(1)-Al(1) bond lengths are 2.75 Å. Al(1) is bonded to four equivalent Mo(1), four equivalent Cu(1), and four equivalent Al(1) atoms to form distorted AlAl4Cu4Mo4 cuboctahedra that share corners with twelve equivalent Al(1)Al4Cu4Mo4 cuboctahedra, edges with eight equivalent Mo(1)Al8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Al(1)Al4Cu4Mo4 cuboctahedra, faces with four equivalent Mo(1)Al8Cu4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with ten equivalent Al(1)Al4Cu4Mo4 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.72 Å.