Al3Sc is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form ScAl12 cuboctahedra that share corners with four equivalent Sc(1)Al12 cuboctahedra, edges with eight equivalent Sc(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Sc4Al8 cuboctahedra, faces with four equivalent Sc(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Sc4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlSc4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Sc4Al8 cuboctahedra, edges with eight equivalent Sc(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Sc4Al8 cuboctahedra, faces with four equivalent Sc(1)Al12 cuboctahedra, and faces with ten equivalent Al(1)Sc4Al8 cuboctahedra. In the second Al site, Al(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Al(1) atoms.
Al3Sc is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form ScAl12 cuboctahedra that share corners with four equivalent Sc(1)Al12 cuboctahedra, edges with eight equivalent Sc(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Sc4Al8 cuboctahedra, faces with four equivalent Sc(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Sc4Al8 cuboctahedra. All Sc(1)-Al(2) bond lengths are 2.85 Å. All Sc(1)-Al(1) bond lengths are 2.99 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlSc4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Sc4Al8 cuboctahedra, edges with eight equivalent Sc(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Sc4Al8 cuboctahedra, faces with four equivalent Sc(1)Al12 cuboctahedra, and faces with ten equivalent Al(1)Sc4Al8 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.85 Å. All Al(1)-Al(2) bond lengths are 2.99 Å. In the second Al site, Al(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Al(1) atoms.