Al3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form HfAl12 cuboctahedra that share corners with four equivalent Hf(1)Al12 cuboctahedra, edges with eight equivalent Hf(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Hf4Al8 cuboctahedra, faces with four equivalent Hf(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Hf4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) and eight equivalent Al(2) atoms. In the second Al site, Al(2) is bonded to four equivalent Hf(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlHf4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Hf4Al8 cuboctahedra, edges with eight equivalent Hf(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Hf4Al8 cuboctahedra, faces with four equivalent Hf(1)Al12 cuboctahedra, and faces with ten equivalent Al(2)Hf4Al8 cuboctahedra.
Al3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form HfAl12 cuboctahedra that share corners with four equivalent Hf(1)Al12 cuboctahedra, edges with eight equivalent Hf(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Hf4Al8 cuboctahedra, faces with four equivalent Hf(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Hf4Al8 cuboctahedra. All Hf(1)-Al(1) bond lengths are 2.77 Å. All Hf(1)-Al(2) bond lengths are 2.95 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) and eight equivalent Al(2) atoms. All Al(1)-Al(2) bond lengths are 2.95 Å. In the second Al site, Al(2) is bonded to four equivalent Hf(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlHf4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Hf4Al8 cuboctahedra, edges with eight equivalent Hf(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Hf4Al8 cuboctahedra, faces with four equivalent Hf(1)Al12 cuboctahedra, and faces with ten equivalent Al(2)Hf4Al8 cuboctahedra. All Al(2)-Al(2) bond lengths are 2.77 Å.