MoAlN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), and two equivalent N(6) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(3), one N(4), and one N(6) atom to form corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(5), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing AlN4 trigonal pyramids. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mo(1), one Al(1), and one Al(2) atom. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Al(1) atom. In the fourth N site, N(4) is bonded in a distorted see-saw-like geometry to one Mo(2), one Al(1), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Al(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one Al(1) atom.
MoAlN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. The Mo(1)-N(1) bond length is 1.91 Å. The Mo(1)-N(3) bond length is 1.74 Å. The Mo(1)-N(5) bond length is 1.97 Å. There is one shorter (2.02 Å) and one longer (2.34 Å) Mo(1)-N(2) bond length. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), and two equivalent N(6) atoms. The Mo(2)-N(2) bond length is 1.82 Å. The Mo(2)-N(4) bond length is 2.21 Å. The Mo(2)-N(5) bond length is 1.98 Å. There is one shorter (1.86 Å) and one longer (2.11 Å) Mo(2)-N(6) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(3), one N(4), and one N(6) atom to form corner-sharing AlN4 tetrahedra. The Al(1)-N(1) bond length is 1.84 Å. The Al(1)-N(3) bond length is 1.90 Å. The Al(1)-N(4) bond length is 1.85 Å. The Al(1)-N(6) bond length is 1.92 Å. In the second Al site, Al(2) is bonded to one N(1), one N(5), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing AlN4 trigonal pyramids. The Al(2)-N(1) bond length is 1.87 Å. The Al(2)-N(5) bond length is 1.88 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Al(2)-N(4) bond length. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mo(1), one Al(1), and one Al(2) atom. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Al(1) atom. In the fourth N site, N(4) is bonded in a distorted see-saw-like geometry to one Mo(2), one Al(1), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Al(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one Al(1) atom.