Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Zr4Al8 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 Zr(1) and eight equivalent Al(2) atoms. In the second Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlZr4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with ten equivalent Al(2)Zr4Al8 cuboctahedra.
Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Zr4Al8 cuboctahedra. All Zr(1)-Al(1) bond lengths are 2.79 Å. All Zr(1)-Al(2) bond lengths are 2.98 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 Zr(1) and eight equivalent Al(2) atoms. All Al(1)-Al(2) bond lengths are 2.98 Å. In the second Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form AlZr4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with ten equivalent Al(2)Zr4Al8 cuboctahedra. All Al(2)-Al(2) bond lengths are 2.79 Å.