ZrMo4Al crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 13-coordinate geometry to three equivalent Mo(2), nine equivalent Mo(3), and one Al(1) atom. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Mo(3) and six equivalent Al(1) atoms to form MoAl6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(1)Al6Mo6 cuboctahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to six equivalent Zr(1) and six equivalent Mo(3) atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with two equivalent Mo(1)Al6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Zr(1), one Mo(1), one Mo(2), four equivalent Mo(3), and three equivalent Al(1) atoms to form MoZr3Al3Mo6 cuboctahedra that share corners with two equivalent Mo(1)Al6Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with fourteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, faces with three equivalent Mo(1)Al6Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. Al(1) is bonded in a 13-coordinate geometry to one Zr(1), three equivalent Mo(1), and nine equivalent Mo(3) atoms.
ZrMo4Al crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 13-coordinate geometry to three equivalent Mo(2), nine equivalent Mo(3), and one Al(1) atom. All Zr(1)-Mo(2) bond lengths are 3.15 Å. There are three shorter (3.09 Å) and six longer (3.17 Å) Zr(1)-Mo(3) bond lengths. The Zr(1)-Al(1) bond length is 3.13 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Mo(3) and six equivalent Al(1) atoms to form MoAl6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(1)Al6Mo6 cuboctahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. All Mo(1)-Mo(3) bond lengths are 2.59 Å. All Mo(1)-Al(1) bond lengths are 3.16 Å. In the second Mo site, Mo(2) is bonded to six equivalent Zr(1) and six equivalent Mo(3) atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with two equivalent Mo(1)Al6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. All Mo(2)-Mo(3) bond lengths are 2.71 Å. In the third Mo site, Mo(3) is bonded to three equivalent Zr(1), one Mo(1), one Mo(2), four equivalent Mo(3), and three equivalent Al(1) atoms to form MoZr3Al3Mo6 cuboctahedra that share corners with two equivalent Mo(1)Al6Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with fourteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, faces with three equivalent Mo(1)Al6Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.78 Å) Mo(3)-Mo(3) bond lengths. There is one shorter (3.01 Å) and two longer (3.06 Å) Mo(3)-Al(1) bond lengths. Al(1) is bonded in a 13-coordinate geometry to one Zr(1), three equivalent Mo(1), and nine equivalent Mo(3) atoms.