Li3Al is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Al(1) atoms to form distorted LiLi8Al4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Al4 cuboctahedra. In the second Li site, Li(2) is bonded in a square co-planar geometry to eight equivalent Li(1) and four equivalent Al(1) atoms. Al(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form AlLi12 cuboctahedra that share corners with four equivalent Al(1)Li12 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Al4 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Al4 cuboctahedra.
Li3Al is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Al(1) atoms to form distorted LiLi8Al4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Li(1)Li8Al4 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Al4 cuboctahedra. All Li(1)-Li(1) bond lengths are 2.76 Å. All Li(1)-Li(2) bond lengths are 2.93 Å. All Li(1)-Al(1) bond lengths are 2.93 Å. In the second Li site, Li(2) is bonded in a square co-planar geometry to eight equivalent Li(1) and four equivalent Al(1) atoms. All Li(2)-Al(1) bond lengths are 2.76 Å. Al(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form AlLi12 cuboctahedra that share corners with four equivalent Al(1)Li12 cuboctahedra, edges with eight equivalent Al(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Al4 cuboctahedra, faces with four equivalent Al(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Al4 cuboctahedra.