Li7(CoO3)2 is Ilmenite-like structured and crystallizes in the tetragonal P-4n2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra,  an edgeedge with one O(1)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-40°. In the second O site, O(2) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Co(1) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(1)Li4Co2 octahedra, corners with five equivalent O(2)Li5Co octahedra, edges with three equivalent O(1)Li4Co2 octahedra, and edges with three equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-68°.
Li7(CoO3)2 is Ilmenite-like structured and crystallizes in the tetragonal P-4n2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. All Li(1)-O(2) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. The Li(2)-O(1) bond length is 1.97 Å. There are a spread of Li(2)-O(2) bond distances ranging from 1.98-2.04 Å. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Both Li(3)-O(1) bond lengths are 1.99 Å. Both Li(3)-O(2) bond lengths are 2.01 Å. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Co(1)-O(1) bond lengths are 1.90 Å. Both Co(1)-O(2) bond lengths are 1.88 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra,  an edgeedge with one O(1)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-40°. In the second O site, O(2) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Co(1) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(1)Li4Co2 octahedra, corners with five equivalent O(2)Li5Co octahedra, edges with three equivalent O(1)Li4Co2 octahedra, and edges with three equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-68°.