Li8(CoO2)5 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(7), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(4), one O(8), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(7), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded to one O(2), one O(8), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one O(8), one O(9), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(7), and two equivalent O(3) atoms. In the seventh Li site, Li(7) is bonded to one O(6), one O(8), and two equivalent O(9) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the eighth Li site, Li(8) is bonded to one O(5), one O(7), and two equivalent O(10) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to one O(10), one O(5), one O(6), and one O(9) atom. In the second Co site, Co(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. In the third Co site, Co(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(7) atom. In the fourth Co site, Co(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(6), and one O(8) atom. In the fifth Co site, Co(5) is bonded in a square co-planar geometry to one O(2), one O(5), one O(7), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Co(2), and one Co(4) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(10)Li3Co2 trigonal bipyramid,  a cornercorner with one O(3)Li3Co2 trigonal bipyramid,  a cornercorner with one O(4)Li3Co2 trigonal bipyramid,  a cornercorner with one O(6)Li3Co2 trigonal bipyramid, corners with two equivalent O(5)Li3Co2 trigonal bipyramids,  an edgeedge with one O(7)Li4Co2 octahedra,  an edgeedge with one O(8)Li4Co2 octahedra,  an edgeedge with one O(1)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(3)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(2), one Co(3), and one Co(5) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(3)Li3Co2 trigonal bipyramid,  a cornercorner with one O(4)Li3Co2 trigonal bipyramid,  a cornercorner with one O(5)Li3Co2 trigonal bipyramid,  a cornercorner with one O(9)Li3Co2 trigonal bipyramid, corners with two equivalent O(6)Li3Co2 trigonal bipyramids,  an edgeedge with one O(7)Li4Co2 octahedra,  an edgeedge with one O(8)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(4)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(6), one Co(2), and one Co(3) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid, corners with two equivalent O(10)Li3Co2 trigonal bipyramids, edges with two equivalent O(7)Li4Co2 octahedra,  an edgeedge with one O(1)Li3Co2 trigonal bipyramid,  an edgeedge with one O(3)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(4)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(5), one Co(2), and one Co(3) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid, corners with two equivalent O(9)Li3Co2 trigonal bipyramids, edges with two equivalent O(8)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Co2 trigonal bipyramid,  an edgeedge with one O(3)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(4)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. In the fifth O site, O(5) is bonded to one Li(8), two equivalent Li(3), one Co(1), and one Co(5) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid,  a cornercorner with one O(6)Li3Co2 trigonal bipyramid, corners with two equivalent O(1)Li3Co2 trigonal bipyramids, edges with two equivalent O(7)Li4Co2 octahedra,  an edgeedge with one O(10)Li3Co2 trigonal bipyramid,  an edgeedge with one O(5)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(9)Li3Co2 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Li(7), two equivalent Li(4), one Co(1), and one Co(4) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(5)Li3Co2 trigonal bipyramid,  a cornercorner with one O(9)Li3Co2 trigonal bipyramid, corners with two equivalent O(2)Li3Co2 trigonal bipyramids, edges with two equivalent O(8)Li4Co2 octahedra,  an edgeedge with one O(10)Li3Co2 trigonal bipyramid,  an edgeedge with one O(6)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(9)Li3Co2 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(6), one Li(8), one Co(3), and one Co(5) atom to form a mixture of distorted edge and corner-sharing OLi4Co2 octahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Li(5), one Li(7), one Co(2), and one Co(4) atom to form a mixture of distorted edge and corner-sharing OLi4Co2 octahedra. In the ninth O site, O(9) is bonded to one Li(5), two equivalent Li(7), one Co(1), and one Co(5) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(10)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid,  a cornercorner with one O(6)Li3Co2 trigonal bipyramid, corners with two equivalent O(4)Li3Co2 trigonal bipyramids,  an edgeedge with one O(8)Li4Co2 octahedra,  an edgeedge with one O(5)Li3Co2 trigonal bipyramid,  an edgeedge with one O(6)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(9)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-47°. In the tenth O site, O(10) is bonded to one Li(6), two equivalent Li(8), one Co(1), and one Co(4) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(5)Li3Co2 trigonal bipyramid,  a cornercorner with one O(9)Li3Co2 trigonal bipyramid, corners with two equivalent O(3)Li3Co2 trigonal bipyramids,  an edgeedge with one O(7)Li4Co2 octahedra,  an edgeedge with one O(10)Li3Co2 trigonal bipyramid,  an edgeedge with one O(5)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(6)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-50°.
Li8(CoO2)5 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(7), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(7) bond length is 2.08 Å. There is one shorter (1.91 Å) and one longer (2.00 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(4), one O(8), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(2)-O(4) bond length is 1.95 Å. The Li(2)-O(8) bond length is 2.00 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(7), and two equivalent O(5) atoms. The Li(3)-O(1) bond length is 1.90 Å. The Li(3)-O(7) bond length is 2.12 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Li(3)-O(5) bond length. In the fourth Li site, Li(4) is bonded to one O(2), one O(8), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(4)-O(2) bond length is 1.97 Å. The Li(4)-O(8) bond length is 1.98 Å. There is one shorter (2.00 Å) and one longer (2.04 Å) Li(4)-O(6) bond length. In the fifth Li site, Li(5) is bonded to one O(8), one O(9), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(5)-O(8) bond length is 2.00 Å. The Li(5)-O(9) bond length is 1.95 Å. There is one shorter (1.98 Å) and one longer (2.05 Å) Li(5)-O(4) bond length. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(7), and two equivalent O(3) atoms. The Li(6)-O(10) bond length is 1.95 Å. The Li(6)-O(7) bond length is 2.03 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Li(6)-O(3) bond length. In the seventh Li site, Li(7) is bonded to one O(6), one O(8), and two equivalent O(9) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(7)-O(6) bond length is 1.97 Å. The Li(7)-O(8) bond length is 2.00 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) Li(7)-O(9) bond length. In the eighth Li site, Li(8) is bonded to one O(5), one O(7), and two equivalent O(10) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(8)-O(5) bond length is 1.97 Å. The Li(8)-O(7) bond length is 2.05 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Li(8)-O(10) bond length. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to one O(10), one O(5), one O(6), and one O(9) atom. The Co(1)-O(10) bond length is 1.85 Å. The Co(1)-O(5) bond length is 1.88 Å. The Co(1)-O(6) bond length is 1.87 Å. The Co(1)-O(9) bond length is 1.86 Å. In the second Co site, Co(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Co(2)-O(1) bond length is 1.97 Å. The Co(2)-O(3) bond length is 1.99 Å. The Co(2)-O(4) bond length is 1.99 Å. The Co(2)-O(8) bond length is 2.00 Å. In the third Co site, Co(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(7) atom. The Co(3)-O(2) bond length is 1.86 Å. The Co(3)-O(3) bond length is 1.85 Å. The Co(3)-O(4) bond length is 1.87 Å. The Co(3)-O(7) bond length is 1.89 Å. In the fourth Co site, Co(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(6), and one O(8) atom. The Co(4)-O(1) bond length is 1.96 Å. The Co(4)-O(10) bond length is 2.01 Å. The Co(4)-O(6) bond length is 2.01 Å. The Co(4)-O(8) bond length is 2.00 Å. In the fifth Co site, Co(5) is bonded in a square co-planar geometry to one O(2), one O(5), one O(7), and one O(9) atom. The Co(5)-O(2) bond length is 1.98 Å. The Co(5)-O(5) bond length is 2.00 Å. The Co(5)-O(7) bond length is 2.03 Å. The Co(5)-O(9) bond length is 1.98 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Co(2), and one Co(4) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(10)Li3Co2 trigonal bipyramid,  a cornercorner with one O(3)Li3Co2 trigonal bipyramid,  a cornercorner with one O(4)Li3Co2 trigonal bipyramid,  a cornercorner with one O(6)Li3Co2 trigonal bipyramid, corners with two equivalent O(5)Li3Co2 trigonal bipyramids,  an edgeedge with one O(7)Li4Co2 octahedra,  an edgeedge with one O(8)Li4Co2 octahedra,  an edgeedge with one O(1)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(3)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(2), one Co(3), and one Co(5) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(3)Li3Co2 trigonal bipyramid,  a cornercorner with one O(4)Li3Co2 trigonal bipyramid,  a cornercorner with one O(5)Li3Co2 trigonal bipyramid,  a cornercorner with one O(9)Li3Co2 trigonal bipyramid, corners with two equivalent O(6)Li3Co2 trigonal bipyramids,  an edgeedge with one O(7)Li4Co2 octahedra,  an edgeedge with one O(8)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(4)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(6), one Co(2), and one Co(3) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid, corners with two equivalent O(10)Li3Co2 trigonal bipyramids, edges with two equivalent O(7)Li4Co2 octahedra,  an edgeedge with one O(1)Li3Co2 trigonal bipyramid,  an edgeedge with one O(3)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(4)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(5), one Co(2), and one Co(3) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid, corners with two equivalent O(9)Li3Co2 trigonal bipyramids, edges with two equivalent O(8)Li4Co2 octahedra,  an edgeedge with one O(2)Li3Co2 trigonal bipyramid,  an edgeedge with one O(3)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(4)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. In the fifth O site, O(5) is bonded to one Li(8), two equivalent Li(3), one Co(1), and one Co(5) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid,  a cornercorner with one O(6)Li3Co2 trigonal bipyramid, corners with two equivalent O(1)Li3Co2 trigonal bipyramids, edges with two equivalent O(7)Li4Co2 octahedra,  an edgeedge with one O(10)Li3Co2 trigonal bipyramid,  an edgeedge with one O(5)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(9)Li3Co2 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Li(7), two equivalent Li(4), one Co(1), and one Co(4) atom to form distorted OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(5)Li3Co2 trigonal bipyramid,  a cornercorner with one O(9)Li3Co2 trigonal bipyramid, corners with two equivalent O(2)Li3Co2 trigonal bipyramids, edges with two equivalent O(8)Li4Co2 octahedra,  an edgeedge with one O(10)Li3Co2 trigonal bipyramid,  an edgeedge with one O(6)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(9)Li3Co2 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(6), one Li(8), one Co(3), and one Co(5) atom to form a mixture of distorted edge and corner-sharing OLi4Co2 octahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Li(5), one Li(7), one Co(2), and one Co(4) atom to form a mixture of distorted edge and corner-sharing OLi4Co2 octahedra. In the ninth O site, O(9) is bonded to one Li(5), two equivalent Li(7), one Co(1), and one Co(5) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(10)Li3Co2 trigonal bipyramid,  a cornercorner with one O(2)Li3Co2 trigonal bipyramid,  a cornercorner with one O(6)Li3Co2 trigonal bipyramid, corners with two equivalent O(4)Li3Co2 trigonal bipyramids,  an edgeedge with one O(8)Li4Co2 octahedra,  an edgeedge with one O(5)Li3Co2 trigonal bipyramid,  an edgeedge with one O(6)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(9)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-47°. In the tenth O site, O(10) is bonded to one Li(6), two equivalent Li(8), one Co(1), and one Co(4) atom to form OLi3Co2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Co2 octahedra,  a cornercorner with one O(8)Li4Co2 octahedra,  a cornercorner with one O(1)Li3Co2 trigonal bipyramid,  a cornercorner with one O(5)Li3Co2 trigonal bipyramid,  a cornercorner with one O(9)Li3Co2 trigonal bipyramid, corners with two equivalent O(3)Li3Co2 trigonal bipyramids,  an edgeedge with one O(7)Li4Co2 octahedra,  an edgeedge with one O(10)Li3Co2 trigonal bipyramid,  an edgeedge with one O(5)Li3Co2 trigonal bipyramid, and  an edgeedge with one O(6)Li3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-50°.