Al3O3N is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one O(2), and two equivalent O(1) atoms to form AlNO3 tetrahedra that share corners with six equivalent Al(3)N2O4 octahedra and corners with six equivalent Al(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Al site, Al(2) is bonded to one N(1), one O(2), and four equivalent O(1) atoms to form AlNO5 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra, edges with two equivalent Al(2)NO5 octahedra, and edges with four equivalent Al(3)N2O4 octahedra. In the third Al site, Al(3) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form AlN2O4 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra, edges with two equivalent Al(3)N2O4 octahedra, and edges with four equivalent Al(2)NO5 octahedra. N(1) is bonded to one Al(1), one Al(2), and two equivalent Al(3) atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Al(1), one Al(3), and two equivalent Al(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(2), and two equivalent Al(3) atoms.
Al3O3N is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one O(2), and two equivalent O(1) atoms to form AlNO3 tetrahedra that share corners with six equivalent Al(3)N2O4 octahedra and corners with six equivalent Al(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Al(1)-N(1) bond length is 1.83 Å. The Al(1)-O(2) bond length is 1.85 Å. Both Al(1)-O(1) bond lengths are 1.85 Å. In the second Al site, Al(2) is bonded to one N(1), one O(2), and four equivalent O(1) atoms to form AlNO5 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra, edges with two equivalent Al(2)NO5 octahedra, and edges with four equivalent Al(3)N2O4 octahedra. The Al(2)-N(1) bond length is 1.89 Å. The Al(2)-O(2) bond length is 1.98 Å. There are two shorter (1.95 Å) and two longer (1.97 Å) Al(2)-O(1) bond lengths. In the third Al site, Al(3) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form AlN2O4 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra, edges with two equivalent Al(3)N2O4 octahedra, and edges with four equivalent Al(2)NO5 octahedra. Both Al(3)-N(1) bond lengths are 1.92 Å. Both Al(3)-O(1) bond lengths are 1.99 Å. Both Al(3)-O(2) bond lengths are 1.98 Å. N(1) is bonded to one Al(1), one Al(2), and two equivalent Al(3) atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Al(1), one Al(3), and two equivalent Al(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(2), and two equivalent Al(3) atoms.