Al3Li is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form LiAl12 cuboctahedra that share corners with four equivalent Li(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with six equivalent Al(2)Li4Al8 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Li(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, and faces with ten equivalent Al(1)Li4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Li(1) and eight equivalent Al(1) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with four equivalent Al(2)Li4Al8 cuboctahedra, corners with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, faces with six equivalent Li(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra.
Al3Li is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form LiAl12 cuboctahedra that share corners with four equivalent Li(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with six equivalent Al(2)Li4Al8 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra. All Li(1)-Al(2) bond lengths are 2.83 Å. All Li(1)-Al(1) bond lengths are 2.82 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Li(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Li4Al8 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, faces with four equivalent Li(1)Al12 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, and faces with ten equivalent Al(1)Li4Al8 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.83 Å. All Al(1)-Al(2) bond lengths are 2.82 Å. In the second Al site, Al(2) is bonded to four equivalent Li(1) and eight equivalent Al(1) atoms to form distorted AlLi4Al8 cuboctahedra that share corners with four equivalent Al(2)Li4Al8 cuboctahedra, corners with eight equivalent Li(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Li4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Li4Al8 cuboctahedra, faces with four equivalent Al(2)Li4Al8 cuboctahedra, faces with six equivalent Li(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Li4Al8 cuboctahedra.