UZrAl6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. U(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form UAl12 cuboctahedra that share corners with four equivalent U(1)Al12 cuboctahedra, corners with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent U(1)Al12 cuboctahedra, faces with four equivalent Al(1)U4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. Zr(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with eight equivalent U(1)Al12 cuboctahedra, edges with eight equivalent Al(1)U4Al8 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent U(1)Al12 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent U(1) and eight equivalent Al(3) atoms to form AlU4Al8 cuboctahedra that share corners with four equivalent Al(1)U4Al8 cuboctahedra, corners with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent U(1)Al12 cuboctahedra, faces with four equivalent Al(1)U4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1) and eight equivalent Al(3) atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent Al(2)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)U4Al8 cuboctahedra, edges with eight equivalent U(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent Al(1)U4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent U(1), two equivalent Zr(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlZr2U2Al8 cuboctahedra that share corners with twelve equivalent Al(3)Zr2U2Al8 cuboctahedra, edges with four equivalent U(1)Al12 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(1)U4Al8 cuboctahedra, edges with four equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent U(1)Al12 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Al(1)U4Al8 cuboctahedra, faces with two equivalent Al(2)Zr4Al8 cuboctahedra, and faces with ten equivalent Al(3)Zr2U2Al8 cuboctahedra.
UZrAl6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. U(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form UAl12 cuboctahedra that share corners with four equivalent U(1)Al12 cuboctahedra, corners with eight equivalent Zr(1)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent U(1)Al12 cuboctahedra, faces with four equivalent Al(1)U4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. All U(1)-Al(1) bond lengths are 2.95 Å. All U(1)-Al(3) bond lengths are 2.96 Å. Zr(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with eight equivalent U(1)Al12 cuboctahedra, edges with eight equivalent Al(1)U4Al8 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent U(1)Al12 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. All Zr(1)-Al(2) bond lengths are 2.95 Å. All Zr(1)-Al(3) bond lengths are 2.94 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent U(1) and eight equivalent Al(3) atoms to form AlU4Al8 cuboctahedra that share corners with four equivalent Al(1)U4Al8 cuboctahedra, corners with eight equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent Al(2)Zr4Al8 cuboctahedra, faces with four equivalent U(1)Al12 cuboctahedra, faces with four equivalent Al(1)U4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. All Al(1)-Al(3) bond lengths are 2.96 Å. In the second Al site, Al(2) is bonded to four equivalent Zr(1) and eight equivalent Al(3) atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent Al(2)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)U4Al8 cuboctahedra, edges with eight equivalent U(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent Al(1)U4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(2)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2U2Al8 cuboctahedra. All Al(2)-Al(3) bond lengths are 2.94 Å. In the third Al site, Al(3) is bonded to two equivalent U(1), two equivalent Zr(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlZr2U2Al8 cuboctahedra that share corners with twelve equivalent Al(3)Zr2U2Al8 cuboctahedra, edges with four equivalent U(1)Al12 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(1)U4Al8 cuboctahedra, edges with four equivalent Al(2)Zr4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr2U2Al8 cuboctahedra, faces with two equivalent U(1)Al12 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Al(1)U4Al8 cuboctahedra, faces with two equivalent Al(2)Zr4Al8 cuboctahedra, and faces with ten equivalent Al(3)Zr2U2Al8 cuboctahedra. All Al(3)-Al(3) bond lengths are 2.95 Å.