Li3(CoO2)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with six equivalent Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 8-13°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 8-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(8)Li3Co2 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(7)Li2Co3 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Co2 square pyramid,  an edgeedge with one O(8)Li3Co2 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid. In the third O site, O(3) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form OLiCo4 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid, corners with five equivalent O(6)LiCo4 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(1)Li3Co2 square pyramid, and  an edgeedge with one O(8)Li3Co2 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom to form OLi3Co3 octahedra that share corners with six equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, edges with two equivalent O(7)Li2Co3 square pyramids, edges with two equivalent O(1)Li3Co2 square pyramids, edges with two equivalent O(8)Li3Co2 square pyramids, edges with two equivalent O(3)LiCo4 square pyramids, and edges with two equivalent O(6)LiCo4 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom to form OLi3Co3 octahedra that share corners with six equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, edges with two equivalent O(7)Li2Co3 square pyramids, edges with two equivalent O(1)Li3Co2 square pyramids, edges with two equivalent O(8)Li3Co2 square pyramids, edges with two equivalent O(3)LiCo4 square pyramids, and edges with two equivalent O(6)LiCo4 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form OLiCo4 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid, corners with five equivalent O(3)LiCo4 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(1)Li3Co2 square pyramid, and  an edgeedge with one O(8)Li3Co2 square pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(2)Li2Co3 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Co2 square pyramid,  an edgeedge with one O(8)Li3Co2 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(1)Li3Co2 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid.
Li3(CoO2)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.07 Å. The Li(1)-O(4) bond length is 2.00 Å. The Li(1)-O(5) bond length is 1.99 Å. The Li(1)-O(7) bond length is 2.07 Å. The Li(1)-O(8) bond length is 2.10 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. The Li(2)-O(1) bond length is 2.12 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(7) bond length is 2.09 Å. The Li(2)-O(8) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Li(3)-O(1) bond length is 2.11 Å. The Li(3)-O(3) bond length is 2.19 Å. The Li(3)-O(4) bond length is 2.24 Å. The Li(3)-O(5) bond length is 2.39 Å. The Li(3)-O(6) bond length is 2.20 Å. The Li(3)-O(8) bond length is 2.11 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Co(1)-O(1) bond length is 1.90 Å. The Co(1)-O(3) bond length is 1.95 Å. The Co(1)-O(4) bond length is 1.90 Å. The Co(1)-O(5) bond length is 1.89 Å. The Co(1)-O(6) bond length is 1.95 Å. The Co(1)-O(8) bond length is 1.90 Å. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with six equivalent Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 8-13°. The Co(2)-O(2) bond length is 1.93 Å. The Co(2)-O(3) bond length is 2.08 Å. The Co(2)-O(4) bond length is 2.06 Å. The Co(2)-O(5) bond length is 2.05 Å. The Co(2)-O(6) bond length is 2.08 Å. The Co(2)-O(7) bond length is 1.93 Å. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The Co(3)-O(1) bond length is 1.86 Å. The Co(3)-O(2) bond length is 1.88 Å. The Co(3)-O(3) bond length is 1.92 Å. The Co(3)-O(6) bond length is 1.92 Å. The Co(3)-O(7) bond length is 1.88 Å. The Co(3)-O(8) bond length is 1.87 Å. In the fourth Co site, Co(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 8-13°. The Co(4)-O(2) bond length is 2.08 Å. The Co(4)-O(3) bond length is 2.14 Å. The Co(4)-O(4) bond length is 2.11 Å. The Co(4)-O(5) bond length is 2.09 Å. The Co(4)-O(6) bond length is 2.15 Å. The Co(4)-O(7) bond length is 2.08 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(8)Li3Co2 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(7)Li2Co3 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Co2 square pyramid,  an edgeedge with one O(8)Li3Co2 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid. In the third O site, O(3) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form OLiCo4 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid, corners with five equivalent O(6)LiCo4 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(1)Li3Co2 square pyramid, and  an edgeedge with one O(8)Li3Co2 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom to form OLi3Co3 octahedra that share corners with six equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, edges with two equivalent O(7)Li2Co3 square pyramids, edges with two equivalent O(1)Li3Co2 square pyramids, edges with two equivalent O(8)Li3Co2 square pyramids, edges with two equivalent O(3)LiCo4 square pyramids, and edges with two equivalent O(6)LiCo4 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom to form OLi3Co3 octahedra that share corners with six equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, edges with two equivalent O(7)Li2Co3 square pyramids, edges with two equivalent O(1)Li3Co2 square pyramids, edges with two equivalent O(8)Li3Co2 square pyramids, edges with two equivalent O(3)LiCo4 square pyramids, and edges with two equivalent O(6)LiCo4 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form OLiCo4 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid, corners with five equivalent O(3)LiCo4 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(1)Li3Co2 square pyramid, and  an edgeedge with one O(8)Li3Co2 square pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom to form OLi2Co3 square pyramids that share  a cornercorner with one O(1)Li3Co2 square pyramid,  a cornercorner with one O(8)Li3Co2 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(2)Li2Co3 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(1)Li3Co2 square pyramid,  an edgeedge with one O(8)Li3Co2 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(2)Li2Co3 square pyramid,  a cornercorner with one O(7)Li2Co3 square pyramid,  a cornercorner with one O(3)LiCo4 square pyramid,  a cornercorner with one O(6)LiCo4 square pyramid, corners with five equivalent O(1)Li3Co2 square pyramids, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra,  an edgeedge with one O(2)Li2Co3 square pyramid,  an edgeedge with one O(7)Li2Co3 square pyramid,  an edgeedge with one O(3)LiCo4 square pyramid, and  an edgeedge with one O(6)LiCo4 square pyramid.