CoAlO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent Al(2)O6 octahedra, corners with six equivalent Al(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and  a faceface with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Al(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and  a faceface with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AlO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Al(2)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AlO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with six equivalent Co(2)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), one Co(2), one Al(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OAl2Co2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded to one Co(1), one Co(2), one Al(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OAl2Co2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Co(1), one Co(2), one Al(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OAl2Co2 trigonal pyramids.
CoAlO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent Al(2)O6 octahedra, corners with six equivalent Al(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and  a faceface with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. The Co(1)-O(1) bond length is 1.92 Å. The Co(1)-O(2) bond length is 1.92 Å. The Co(1)-O(3) bond length is 1.88 Å. The Co(1)-O(4) bond length is 2.25 Å. The Co(1)-O(5) bond length is 2.06 Å. The Co(1)-O(6) bond length is 2.00 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Al(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and  a faceface with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Co(2)-O(1) bond length is 2.16 Å. The Co(2)-O(2) bond length is 2.02 Å. The Co(2)-O(3) bond length is 2.28 Å. The Co(2)-O(4) bond length is 1.89 Å. The Co(2)-O(5) bond length is 2.00 Å. The Co(2)-O(6) bond length is 1.99 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AlO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Al(2)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Al(1)-O(1) bond length is 1.99 Å. The Al(1)-O(2) bond length is 1.89 Å. The Al(1)-O(3) bond length is 1.96 Å. The Al(1)-O(4) bond length is 1.85 Å. The Al(1)-O(5) bond length is 1.94 Å. The Al(1)-O(6) bond length is 1.89 Å. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form AlO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with six equivalent Co(2)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Al(2)-O(1) bond length is 1.86 Å. The Al(2)-O(2) bond length is 2.02 Å. The Al(2)-O(3) bond length is 1.88 Å. The Al(2)-O(4) bond length is 1.94 Å. The Al(2)-O(5) bond length is 1.86 Å. The Al(2)-O(6) bond length is 1.98 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), one Co(2), one Al(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OAl2Co2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded to one Co(1), one Co(2), one Al(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OAl2Co2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Co(1), one Co(2), one Al(1), and one Al(2) atom to form a mixture of distorted corner and edge-sharing OAl2Co2 trigonal pyramids.