Li(CoO2)2 is Spinel-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(1) atoms. There are three 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 CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the third Co site, Co(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the third O site, O(2) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the fourth O site, O(3) is bonded to one Li(1), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the fifth O site, O(4) is bonded to one Li(2), one Co(3), and two equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the sixth O site, O(5) is bonded to one Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra.
Li(CoO2)2 is Spinel-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Li(1)-O(2) bond length is 1.93 Å. The Li(1)-O(3) bond length is 2.03 Å. Both Li(1)-O(5) bond lengths are 1.93 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(1) atoms. The Li(2)-O(4) bond length is 1.78 Å. The Li(2)-O(6) bond length is 1.92 Å. Both Li(2)-O(1) bond lengths are 1.92 Å. There are three 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 CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Co(1)-O(1) bond length is 1.90 Å. The Co(1)-O(2) bond length is 1.93 Å. The Co(1)-O(3) bond length is 1.89 Å. The Co(1)-O(4) bond length is 1.90 Å. The Co(1)-O(5) bond length is 1.91 Å. The Co(1)-O(6) bond length is 1.94 Å. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Co(2)-O(2) bond length is 2.05 Å. The Co(2)-O(6) bond length is 2.03 Å. Both Co(2)-O(1) bond lengths are 2.02 Å. Both Co(2)-O(5) bond lengths are 2.03 Å. In the third Co site, Co(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Co(3)-O(3) bond length is 1.89 Å. The Co(3)-O(4) bond length is 1.89 Å. Both Co(3)-O(1) bond lengths are 1.97 Å. Both Co(3)-O(5) bond lengths are 1.98 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the third O site, O(2) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the fourth O site, O(3) is bonded to one Li(1), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the fifth O site, O(4) is bonded to one Li(2), one Co(3), and two equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the sixth O site, O(5) is bonded to one Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra.