NiAlO3 crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Ni(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 Ni(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 Ni(1) atoms. In the second O site, O(1) is bonded to one Ni(1) and three equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl3Ni tetrahedra.
NiAlO3 crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. Both Ni(1)-O(1) bond lengths are 1.90 Å. All Ni(1)-O(2) bond lengths are 1.80 Å. Al(1) is bonded to six equivalent O(1) atoms to form distorted AlO6 octahedra that share corners with six equivalent Ni(1)O5 trigonal bipyramids and edges with six equivalent Al(1)O6 octahedra. All Al(1)-O(1) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ni(1) atoms. In the second O site, O(1) is bonded to one Ni(1) and three equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl3Ni tetrahedra.