Li(CoO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)Co4 trigonal pyramids, corners with three equivalent O(2)Li2Co2 trigonal pyramids, corners with six equivalent O(3)LiCo3 trigonal pyramids, and edges with three equivalent O(2)Li2Co2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Co(1) atoms to form distorted OLi2Co2 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 trigonal pyramid, corners with two equivalent O(4)Co4 trigonal pyramids, corners with two equivalent O(2)Li2Co2 trigonal pyramids, corners with seven equivalent O(3)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo3 trigonal pyramid, and edges with two equivalent O(2)Li2Co2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Co(2), and two equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share  a cornercorner with one O(4)Co4 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(3)LiCo3 trigonal pyramids, corners with seven equivalent O(2)Li2Co2 trigonal pyramids,  an edgeedge with one O(4)Co4 trigonal pyramid, and edges with two equivalent O(3)LiCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Co(2) and three equivalent Co(1) atoms to form distorted OCo4 trigonal pyramids that share corners with three equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(3)LiCo3 trigonal pyramids, corners with six equivalent O(2)Li2Co2 trigonal pyramids, and edges with three equivalent O(3)LiCo3 trigonal pyramids.
Li(CoO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(1)-O(1) bond length is 2.02 Å. All Li(1)-O(2) bond lengths are 1.94 Å. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. All Li(2)-O(2) bond lengths are 2.05 Å. All Li(2)-O(3) bond lengths are 2.04 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The Co(1)-O(1) bond length is 1.92 Å. The Co(1)-O(4) bond length is 1.96 Å. Both Co(1)-O(2) bond lengths are 1.84 Å. Both Co(1)-O(3) bond lengths are 1.90 Å. In the second Co site, Co(2) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. The Co(2)-O(4) bond length is 1.98 Å. All Co(2)-O(3) bond lengths are 1.93 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)Co4 trigonal pyramids, corners with three equivalent O(2)Li2Co2 trigonal pyramids, corners with six equivalent O(3)LiCo3 trigonal pyramids, and edges with three equivalent O(2)Li2Co2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Co(1) atoms to form distorted OLi2Co2 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 trigonal pyramid, corners with two equivalent O(4)Co4 trigonal pyramids, corners with two equivalent O(2)Li2Co2 trigonal pyramids, corners with seven equivalent O(3)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo3 trigonal pyramid, and edges with two equivalent O(2)Li2Co2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Co(2), and two equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share  a cornercorner with one O(4)Co4 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(3)LiCo3 trigonal pyramids, corners with seven equivalent O(2)Li2Co2 trigonal pyramids,  an edgeedge with one O(4)Co4 trigonal pyramid, and edges with two equivalent O(3)LiCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Co(2) and three equivalent Co(1) atoms to form distorted OCo4 trigonal pyramids that share corners with three equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(3)LiCo3 trigonal pyramids, corners with six equivalent O(2)Li2Co2 trigonal pyramids, and edges with three equivalent O(3)LiCo3 trigonal pyramids.