CrAlO3 crystallizes in the hexagonal P6_3/mmc space group. Cr(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form CrO5 trigonal bipyramids that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Cr(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. Al(1) is bonded to six equivalent O(1) atoms to form distorted AlO6 octahedra that share corners with six equivalent Cr(1)O5 trigonal bipyramids and edges with six equivalent Al(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. In the second O site, O(1) is bonded to one Cr(1) and three equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl3Cr tetrahedra.
CrAlO3 crystallizes in the hexagonal P6_3/mmc space group. Cr(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form CrO5 trigonal bipyramids that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Cr(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. Both Cr(1)-O(1) bond lengths are 2.04 Å. All Cr(1)-O(2) bond lengths are 1.84 Å. Al(1) is bonded to six equivalent O(1) atoms to form distorted AlO6 octahedra that share corners with six equivalent Cr(1)O5 trigonal bipyramids and edges with six equivalent Al(1)O6 octahedra. All Al(1)-O(1) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. In the second O site, O(1) is bonded to one Cr(1) and three equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl3Cr tetrahedra.