AlTiO3 crystallizes in the hexagonal P6_3cm space group. Ti(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form TiO5 trigonal bipyramids that share corners with four equivalent Al(1)O6 octahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-65°. 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 six equivalent Ti(1)O5 trigonal bipyramids and edges with three equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ti(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OTiAl3 tetrahedra. In the fourth O site, O(4) is bonded to one Ti(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OTiAl3 tetrahedra.
AlTiO3 crystallizes in the hexagonal P6_3cm space group. Ti(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form TiO5 trigonal bipyramids that share corners with four equivalent Al(1)O6 octahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-65°. The Ti(1)-O(2) bond length is 1.85 Å. The Ti(1)-O(3) bond length is 2.09 Å. The Ti(1)-O(4) bond length is 2.11 Å. Both Ti(1)-O(1) bond lengths are 1.85 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 six equivalent Ti(1)O5 trigonal bipyramids and edges with three equivalent Al(1)O6 octahedra. All Al(1)-O(3) bond lengths are 1.99 Å. All Al(1)-O(4) bond lengths are 2.09 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. All Al(2)-O(3) bond lengths are 2.16 Å. All Al(2)-O(4) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ti(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OTiAl3 tetrahedra. In the fourth O site, O(4) is bonded to one Ti(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OTiAl3 tetrahedra.