MoAlO3 crystallizes in the hexagonal P6_3cm space group. Mo(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted MoO5 trigonal bipyramids that share corners with four equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, and corners with six equivalent Mo(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-63°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted AlO6 octahedra that share corners with three equivalent Al(2)O4 tetrahedra, corners with six equivalent Mo(1)O5 trigonal bipyramids, and edges with three equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded to one O(2) and three equivalent O(4) atoms to form AlO4 tetrahedra that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Mo(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to three equivalent Mo(1) and one Al(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to one Mo(1), one Al(2), and two equivalent Al(1) atoms to form corner-sharing OAl3Mo tetrahedra.
MoAlO3 crystallizes in the hexagonal P6_3cm space group. Mo(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted MoO5 trigonal bipyramids that share corners with four equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, and corners with six equivalent Mo(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-63°. The Mo(1)-O(2) bond length is 2.06 Å. The Mo(1)-O(3) bond length is 2.08 Å. The Mo(1)-O(4) bond length is 2.19 Å. Both Mo(1)-O(1) bond lengths are 2.00 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted AlO6 octahedra that share corners with three equivalent Al(2)O4 tetrahedra, corners with six equivalent Mo(1)O5 trigonal bipyramids, and edges with three equivalent Al(1)O6 octahedra. All Al(1)-O(3) bond lengths are 1.89 Å. All Al(1)-O(4) bond lengths are 2.16 Å. In the second Al site, Al(2) is bonded to one O(2) and three equivalent O(4) atoms to form AlO4 tetrahedra that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Mo(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. The Al(2)-O(2) bond length is 1.91 Å. All Al(2)-O(4) bond lengths are 1.82 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to three equivalent Mo(1) and one Al(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded to one Mo(1), one Al(2), and two equivalent Al(1) atoms to form corner-sharing OAl3Mo tetrahedra.