NiAlO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with four equivalent Al(1)O6 pentagonal pyramids, and edges with four equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-53°. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent Al(1)O6 pentagonal pyramids, edges with four equivalent Ni(1)O6 octahedra, and edges with two equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-77°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ni(1) and two equivalent Al(1) atoms.
NiAlO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, corners with four equivalent Al(1)O6 pentagonal pyramids, and edges with four equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-53°. Both Ni(1)-O(2) bond lengths are 2.20 Å. There are two shorter (1.86 Å) and two longer (1.87 Å) Ni(1)-O(1) bond lengths. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent Al(1)O6 pentagonal pyramids, edges with four equivalent Ni(1)O6 octahedra, and edges with two equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-77°. There is one shorter (1.83 Å) and one longer (1.89 Å) Al(1)-O(2) bond length. There are two shorter (1.98 Å) and two longer (2.04 Å) Al(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ni(1) and two equivalent Al(1) atoms.