Li7(CoO3)2 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(5), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. In the seventh Li site, Li(7) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra, and  an edgeedge with one Co(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted CoO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(5), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Co(2) atom to form a mixture of distorted edge and corner-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(5), one Li(6), one Li(7), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLi5Co octahedra. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(1) atom.
Li7(CoO3)2 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(5) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The Li(2)-O(1) bond length is 1.88 Å. The Li(2)-O(2) bond length is 1.99 Å. The Li(2)-O(3) bond length is 1.90 Å. The Li(2)-O(6) bond length is 2.09 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(5), and one O(6) atom. The Li(3)-O(1) bond length is 1.90 Å. The Li(3)-O(5) bond length is 1.92 Å. The Li(3)-O(6) bond length is 2.32 Å. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. The Li(4)-O(2) bond length is 2.05 Å. The Li(4)-O(5) bond length is 2.08 Å. The Li(4)-O(6) bond length is 1.96 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Li(5)-O(1) bond length is 1.95 Å. The Li(5)-O(4) bond length is 1.98 Å. The Li(5)-O(5) bond length is 2.16 Å. The Li(5)-O(6) bond length is 1.93 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. The Li(6)-O(2) bond length is 2.14 Å. The Li(6)-O(4) bond length is 2.00 Å. The Li(6)-O(5) bond length is 2.02 Å. The Li(6)-O(6) bond length is 2.13 Å. In the seventh Li site, Li(7) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. The Li(7)-O(2) bond length is 2.10 Å. The Li(7)-O(4) bond length is 1.89 Å. The Li(7)-O(6) bond length is 1.93 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra, and  an edgeedge with one Co(2)O4 tetrahedra. The Co(1)-O(3) bond length is 1.97 Å. The Co(1)-O(4) bond length is 2.10 Å. The Co(1)-O(5) bond length is 1.95 Å. The Co(1)-O(6) bond length is 1.98 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted CoO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Co(1)O4 tetrahedra. The Co(2)-O(1) bond length is 1.81 Å. The Co(2)-O(2) bond length is 1.86 Å. The Co(2)-O(3) bond length is 1.95 Å. The Co(2)-O(4) bond length is 1.95 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(5), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Co(2) atom to form a mixture of distorted edge and corner-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(5), one Li(6), one Li(7), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLi5Co octahedra. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(1) atom.