MoAl3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to one Al(1), one Al(2), one Al(5), two equivalent Al(3), two equivalent Al(4), and four equivalent Al(6) atoms. In the second Mo site, Mo(2) is bonded to one Al(4), one Al(6), two equivalent Al(3), two equivalent Al(5), three equivalent Al(1), and three equivalent Al(2) atoms to form a mixture of distorted face and edge-sharing MoAl12 cuboctahedra. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(1), two equivalent Al(4), and three equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(2), two equivalent Al(6), and three equivalent Al(3) atoms. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and three equivalent Al(2) atoms. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Al(1), and four equivalent Al(5) atoms. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mo(1), two equivalent Mo(2), one Al(1), one Al(2), two equivalent Al(6), and four equivalent Al(4) atoms. In the sixth Al site, Al(6) is bonded in a 4-coordinate geometry to one Mo(2), four equivalent Mo(1), two equivalent Al(2), and two equivalent Al(5) atoms.
MoAl3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to one Al(1), one Al(2), one Al(5), two equivalent Al(3), two equivalent Al(4), and four equivalent Al(6) atoms. The Mo(1)-Al(1) bond length is 2.81 Å. The Mo(1)-Al(2) bond length is 2.81 Å. The Mo(1)-Al(5) bond length is 2.78 Å. Both Mo(1)-Al(3) bond lengths are 2.56 Å. Both Mo(1)-Al(4) bond lengths are 2.72 Å. There are two shorter (2.80 Å) and two longer (2.81 Å) Mo(1)-Al(6) bond lengths. In the second Mo site, Mo(2) is bonded to one Al(4), one Al(6), two equivalent Al(3), two equivalent Al(5), three equivalent Al(1), and three equivalent Al(2) atoms to form a mixture of distorted face and edge-sharing MoAl12 cuboctahedra. The Mo(2)-Al(4) bond length is 2.97 Å. The Mo(2)-Al(6) bond length is 2.97 Å. Both Mo(2)-Al(3) bond lengths are 2.59 Å. Both Mo(2)-Al(5) bond lengths are 2.74 Å. There are two shorter (2.72 Å) and one longer (2.82 Å) Mo(2)-Al(1) bond length. There are two shorter (2.72 Å) and one longer (2.83 Å) Mo(2)-Al(2) bond length. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(1), two equivalent Al(4), and three equivalent Al(3) atoms. The Al(1)-Al(5) bond length is 2.86 Å. Both Al(1)-Al(1) bond lengths are 2.65 Å. Both Al(1)-Al(4) bond lengths are 2.67 Å. There are two shorter (2.80 Å) and one longer (2.87 Å) Al(1)-Al(3) bond length. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(2), two equivalent Al(6), and three equivalent Al(3) atoms. The Al(2)-Al(5) bond length is 2.81 Å. Both Al(2)-Al(2) bond lengths are 2.68 Å. Both Al(2)-Al(6) bond lengths are 2.72 Å. There are two shorter (2.75 Å) and one longer (2.84 Å) Al(2)-Al(3) bond length. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and three equivalent Al(2) atoms. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Al(1), and four equivalent Al(5) atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Al(4)-Al(5) bond lengths. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mo(1), two equivalent Mo(2), one Al(1), one Al(2), two equivalent Al(6), and four equivalent Al(4) atoms. Both Al(5)-Al(6) bond lengths are 2.69 Å. In the sixth Al site, Al(6) is bonded in a 4-coordinate geometry to one Mo(2), four equivalent Mo(1), two equivalent Al(2), and two equivalent Al(5) atoms.