Li21(Co4O9)2 crystallizes in the triclinic P1 space group. There are twenty-one inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(16), one O(17), one O(3), and one O(6) atom 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(1), one O(17), one O(18), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(9)O5 trigonal bipyramid,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(17)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(20)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Li(6)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), one O(16), one O(2), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(9)O5 trigonal bipyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(20)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(18), one O(3), one O(4), and one O(5) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(20)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(6)O4 trigonal pyramid, and  an edgeedge with one Li(8)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(10), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(6)O4 trigonal pyramid, and  an edgeedge with one Li(7)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(18), one O(2), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(20)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the seventh Li site, Li(7) is bonded to one O(10), one O(2), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(13)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(14)O4 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(14)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  an edgeedge with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(13)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the ninth Li site, Li(9) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. In the tenth Li site, Li(10) is bonded in a distorted see-saw-like geometry to one O(4), one O(6), one O(7), and one O(9) atom. In the eleventh Li site, Li(11) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(13), and one O(8) atom. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(15), one O(7), and one O(8) atom. In the thirteenth Li site, Li(13) is bonded to one O(13), one O(14), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(9)O5 trigonal bipyramid,  a cornercorner with one Li(14)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  an edgeedge with one Li(17)O4 trigonal pyramid, and  an edgeedge with one Li(8)O4 trigonal pyramid. In the fourteenth Li site, Li(14) is bonded to one O(10), one O(15), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(13)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O4 trigonal pyramid. In the fifteenth Li site, Li(15) is bonded in a 4-coordinate geometry to one O(11), one O(14), one O(15), and one O(7) atom. In the sixteenth Li site, Li(16) is bonded in a distorted see-saw-like geometry to one O(11), one O(12), one O(15), and one O(17) atom. In the seventeenth Li site, Li(17) is bonded to one O(12), one O(13), one O(14), and one O(17) atom to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the eighteenth Li site, Li(18) is bonded in a 3-coordinate geometry to one O(1), one O(15), and one O(16) atom. In the nineteenth Li site, Li(19) is bonded to one O(1), one O(11), one O(14), and one O(15) atom to form distorted corner-sharing LiO4 trigonal pyramids. In the twentieth Li site, Li(20) is bonded to one O(12), one O(16), one O(17), and one O(18) atom to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the twenty-first Li site, Li(21) is bonded in a 3-coordinate geometry to one O(11), one O(14), and one O(18) atom. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one O(10), one O(12), and one O(14) atom. In the second Co site, Co(2) is bonded in a distorted trigonal planar geometry to one O(5), one O(6), and one O(8) atom. In the third Co site, Co(3) is bonded in a 3-coordinate geometry to one O(11), one O(12), and one O(9) atom. In the fourth Co site, Co(4) is bonded in a distorted trigonal planar geometry to one O(11), one O(13), and one O(16) atom. In the fifth Co site, Co(5) is bonded in a distorted trigonal planar geometry to one O(17), one O(2), and one O(4) atom. In the sixth Co site, Co(6) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the seventh Co site, Co(7) is bonded in a distorted trigonal planar geometry to one O(3), one O(5), and one O(7) atom. In the eighth Co site, Co(8) is bonded in a distorted trigonal planar geometry to one O(13), one O(15), and one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(18), one Li(19), one Li(2), one Li(3), and one Co(6) atom. In the second O site, O(2) is bonded to one Li(3), one Li(5), one Li(6), one Li(7), one Li(9), and one Co(5) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra, and  an edgeedge with one O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Li(8), and one Co(7) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra, and  an edgeedge with one O(16)Li4Co trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-63°. In the fourth O site, O(4) is bonded to one Li(10), one Li(4), one Li(8), one Li(9), one Co(5), and one Co(6) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra,  an edgeedge with one O(3)Li5Co octahedra, and  a faceface with one O(9)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(6), one Li(9), one Co(2), and one Co(7) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra,  an edgeedge with one O(3)Li5Co octahedra, and  a faceface with one O(18)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the sixth O site, O(6) is bonded to one Li(1), one Li(10), one Li(5), one Li(6), one Co(2), and one Co(6) atom to form OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra, and  an edgeedge with one O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the seventh O site, O(7) is bonded to one Li(10), one Li(12), one Li(14), one Li(15), one Li(7), and one Co(7) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(8)Li5Co octahedra, and  an edgeedge with one O(9)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 37-62°. In the eighth O site, O(8) is bonded to one Li(11), one Li(12), one Li(13), one Li(7), one Li(8), and one Co(2) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(7)Li5Co octahedra,  an edgeedge with one O(9)Li5Co octahedra, and  a faceface with one O(13)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the ninth O site, O(9) is bonded to one Li(10), one Li(13), one Li(14), one Li(8), one Li(9), and one Co(3) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(7)Li5Co octahedra,  an edgeedge with one O(8)Li5Co octahedra, and  a faceface with one O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(11), one Li(14), one Li(5), one Li(7), one Li(9), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a 7-coordinate geometry to one Li(11), one Li(15), one Li(16), one Li(19), one Li(21), one Co(3), and one Co(4) atom. In the twelfth O site, O(12) is bonded to one Li(12), one Li(16), one Li(17), one Li(20), one Co(1), and one Co(3) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(13)Li4Co2 octahedra,  an edgeedge with one O(14)Li5Co octahedra, and  a faceface with one O(17)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the thirteenth O site, O(13) is bonded to one Li(11), one Li(12), one Li(13), one Li(17), one Co(4), and one Co(8) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(12)Li4Co2 octahedra,  an edgeedge with one O(14)Li5Co octahedra, and  a faceface with one O(8)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 37-64°. In the fourteenth O site, O(14) is bonded to one Li(13), one Li(15), one Li(17), one Li(19), one Li(21), and one Co(1) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  an edgeedge with one O(12)Li4Co2 octahedra, and  an edgeedge with one O(13)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the fifteenth O site, O(15) is bonded in a 7-coordinate geometry to one Li(12), one Li(14), one Li(15), one Li(16), one Li(18), one Li(19), and one Co(8) atom. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(18), one Li(20), one Li(3), and one Co(4) atom to form OLi4Co trigonal bipyramids that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  an edgeedge with one O(17)Li5Co octahedra, and  an edgeedge with one O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 47-72°. In the seventeenth O site, O(17) is bonded to one Li(1), one Li(16), one Li(17), one Li(2), one Li(20), and one Co(5) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(18)Li5Co octahedra,  an edgeedge with one O(16)Li4Co trigonal bipyramid, and  a faceface with one O(12)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 40-64°. In the eighteenth O site, O(18) is bonded to one Li(2), one Li(20), one Li(21), one Li(4), one Li(6), and one Co(8) atom to form OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(17)Li5Co octahedra, and  a faceface with one O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 37-62°.
Li21(Co4O9)2 crystallizes in the triclinic P1 space group. There are twenty-one inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(16), one O(17), one O(3), and one O(6) atom to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(1)-O(16) bond length is 1.99 Å. The Li(1)-O(17) bond length is 2.10 Å. The Li(1)-O(3) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(1), one O(17), one O(18), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(9)O5 trigonal bipyramid,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(17)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(20)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Li(6)O4 trigonal pyramid. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(17) bond length is 2.00 Å. The Li(2)-O(18) bond length is 2.05 Å. The Li(2)-O(5) bond length is 2.23 Å. In the third Li site, Li(3) is bonded to one O(1), one O(16), one O(2), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(9)O5 trigonal bipyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(20)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(3)-O(1) bond length is 2.24 Å. The Li(3)-O(16) bond length is 1.93 Å. The Li(3)-O(2) bond length is 1.94 Å. The Li(3)-O(3) bond length is 2.21 Å. In the fourth Li site, Li(4) is bonded to one O(18), one O(3), one O(4), and one O(5) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(20)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(6)O4 trigonal pyramid, and  an edgeedge with one Li(8)O4 trigonal pyramid. The Li(4)-O(18) bond length is 2.06 Å. The Li(4)-O(3) bond length is 2.04 Å. The Li(4)-O(4) bond length is 1.96 Å. The Li(4)-O(5) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded to one O(10), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(6)O4 trigonal pyramid, and  an edgeedge with one Li(7)O4 trigonal pyramid. The Li(5)-O(10) bond length is 2.03 Å. The Li(5)-O(2) bond length is 2.00 Å. The Li(5)-O(3) bond length is 1.95 Å. The Li(5)-O(6) bond length is 1.99 Å. In the sixth Li site, Li(6) is bonded to one O(18), one O(2), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(20)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Li(6)-O(18) bond length is 2.19 Å. The Li(6)-O(2) bond length is 1.97 Å. The Li(6)-O(5) bond length is 2.04 Å. The Li(6)-O(6) bond length is 2.21 Å. In the seventh Li site, Li(7) is bonded to one O(10), one O(2), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(13)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(6)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(14)O4 trigonal pyramid. The Li(7)-O(10) bond length is 2.08 Å. The Li(7)-O(2) bond length is 1.98 Å. The Li(7)-O(7) bond length is 2.04 Å. The Li(7)-O(8) bond length is 1.98 Å. In the eighth Li site, Li(8) is bonded to one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(14)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  an edgeedge with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(13)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Li(8)-O(3) bond length is 1.94 Å. The Li(8)-O(4) bond length is 2.08 Å. The Li(8)-O(8) bond length is 2.01 Å. The Li(8)-O(9) bond length is 1.97 Å. In the ninth Li site, Li(9) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. The Li(9)-O(10) bond length is 2.24 Å. The Li(9)-O(2) bond length is 2.22 Å. The Li(9)-O(4) bond length is 2.25 Å. The Li(9)-O(5) bond length is 2.06 Å. The Li(9)-O(9) bond length is 2.10 Å. In the tenth Li site, Li(10) is bonded in a distorted see-saw-like geometry to one O(4), one O(6), one O(7), and one O(9) atom. The Li(10)-O(4) bond length is 2.00 Å. The Li(10)-O(6) bond length is 2.22 Å. The Li(10)-O(7) bond length is 1.97 Å. The Li(10)-O(9) bond length is 2.14 Å. In the eleventh Li site, Li(11) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(13), and one O(8) atom. The Li(11)-O(10) bond length is 1.93 Å. The Li(11)-O(11) bond length is 2.61 Å. The Li(11)-O(13) bond length is 2.00 Å. The Li(11)-O(8) bond length is 2.11 Å. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(15), one O(7), and one O(8) atom. The Li(12)-O(12) bond length is 1.99 Å. The Li(12)-O(13) bond length is 2.21 Å. The Li(12)-O(15) bond length is 2.43 Å. The Li(12)-O(7) bond length is 2.22 Å. The Li(12)-O(8) bond length is 2.08 Å. In the thirteenth Li site, Li(13) is bonded to one O(13), one O(14), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(9)O5 trigonal bipyramid,  a cornercorner with one Li(14)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(7)O4 trigonal pyramid,  an edgeedge with one Li(17)O4 trigonal pyramid, and  an edgeedge with one Li(8)O4 trigonal pyramid. The Li(13)-O(13) bond length is 2.17 Å. The Li(13)-O(14) bond length is 1.96 Å. The Li(13)-O(8) bond length is 2.03 Å. The Li(13)-O(9) bond length is 1.98 Å. In the fourteenth Li site, Li(14) is bonded to one O(10), one O(15), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(13)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  a cornercorner with one Li(8)O4 trigonal pyramid,  an edgeedge with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O4 trigonal pyramid. The Li(14)-O(10) bond length is 2.07 Å. The Li(14)-O(15) bond length is 2.03 Å. The Li(14)-O(7) bond length is 2.13 Å. The Li(14)-O(9) bond length is 1.94 Å. In the fifteenth Li site, Li(15) is bonded in a 4-coordinate geometry to one O(11), one O(14), one O(15), and one O(7) atom. The Li(15)-O(11) bond length is 1.96 Å. The Li(15)-O(14) bond length is 1.98 Å. The Li(15)-O(15) bond length is 2.32 Å. The Li(15)-O(7) bond length is 1.95 Å. In the sixteenth Li site, Li(16) is bonded in a distorted see-saw-like geometry to one O(11), one O(12), one O(15), and one O(17) atom. The Li(16)-O(11) bond length is 2.11 Å. The Li(16)-O(12) bond length is 1.89 Å. The Li(16)-O(15) bond length is 2.13 Å. The Li(16)-O(17) bond length is 2.04 Å. In the seventeenth Li site, Li(17) is bonded to one O(12), one O(13), one O(14), and one O(17) atom to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(17)-O(12) bond length is 2.13 Å. The Li(17)-O(13) bond length is 1.99 Å. The Li(17)-O(14) bond length is 2.04 Å. The Li(17)-O(17) bond length is 2.12 Å. In the eighteenth Li site, Li(18) is bonded in a 3-coordinate geometry to one O(1), one O(15), and one O(16) atom. The Li(18)-O(1) bond length is 2.07 Å. The Li(18)-O(15) bond length is 2.00 Å. The Li(18)-O(16) bond length is 1.85 Å. In the nineteenth Li site, Li(19) is bonded to one O(1), one O(11), one O(14), and one O(15) atom to form distorted corner-sharing LiO4 trigonal pyramids. The Li(19)-O(1) bond length is 1.90 Å. The Li(19)-O(11) bond length is 1.91 Å. The Li(19)-O(14) bond length is 2.07 Å. The Li(19)-O(15) bond length is 1.87 Å. In the twentieth Li site, Li(20) is bonded to one O(12), one O(16), one O(17), and one O(18) atom to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. The Li(20)-O(12) bond length is 2.20 Å. The Li(20)-O(16) bond length is 1.95 Å. The Li(20)-O(17) bond length is 1.96 Å. The Li(20)-O(18) bond length is 2.09 Å. In the twenty-first Li site, Li(21) is bonded in a 3-coordinate geometry to one O(11), one O(14), and one O(18) atom. The Li(21)-O(11) bond length is 2.05 Å. The Li(21)-O(14) bond length is 2.02 Å. The Li(21)-O(18) bond length is 1.92 Å. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one O(10), one O(12), and one O(14) atom. The Co(1)-O(10) bond length is 1.84 Å. The Co(1)-O(12) bond length is 1.90 Å. The Co(1)-O(14) bond length is 1.92 Å. In the second Co site, Co(2) is bonded in a distorted trigonal planar geometry to one O(5), one O(6), and one O(8) atom. The Co(2)-O(5) bond length is 1.90 Å. The Co(2)-O(6) bond length is 1.98 Å. The Co(2)-O(8) bond length is 1.82 Å. In the third Co site, Co(3) is bonded in a 3-coordinate geometry to one O(11), one O(12), and one O(9) atom. The Co(3)-O(11) bond length is 2.22 Å. The Co(3)-O(12) bond length is 2.02 Å. The Co(3)-O(9) bond length is 1.84 Å. In the fourth Co site, Co(4) is bonded in a distorted trigonal planar geometry to one O(11), one O(13), and one O(16) atom. The Co(4)-O(11) bond length is 1.90 Å. The Co(4)-O(13) bond length is 1.95 Å. The Co(4)-O(16) bond length is 1.84 Å. In the fifth Co site, Co(5) is bonded in a distorted trigonal planar geometry to one O(17), one O(2), and one O(4) atom. The Co(5)-O(17) bond length is 1.90 Å. The Co(5)-O(2) bond length is 1.90 Å. The Co(5)-O(4) bond length is 1.98 Å. In the sixth Co site, Co(6) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The Co(6)-O(1) bond length is 1.80 Å. The Co(6)-O(4) bond length is 1.88 Å. The Co(6)-O(6) bond length is 1.93 Å. In the seventh Co site, Co(7) is bonded in a distorted trigonal planar geometry to one O(3), one O(5), and one O(7) atom. The Co(7)-O(3) bond length is 1.85 Å. The Co(7)-O(5) bond length is 1.98 Å. The Co(7)-O(7) bond length is 1.83 Å. In the eighth Co site, Co(8) is bonded in a distorted trigonal planar geometry to one O(13), one O(15), and one O(18) atom. The Co(8)-O(13) bond length is 1.92 Å. The Co(8)-O(15) bond length is 1.87 Å. The Co(8)-O(18) bond length is 1.83 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(18), one Li(19), one Li(2), one Li(3), and one Co(6) atom. In the second O site, O(2) is bonded to one Li(3), one Li(5), one Li(6), one Li(7), one Li(9), and one Co(5) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra, and  an edgeedge with one O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Li(8), and one Co(7) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra, and  an edgeedge with one O(16)Li4Co trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-63°. In the fourth O site, O(4) is bonded to one Li(10), one Li(4), one Li(8), one Li(9), one Co(5), and one Co(6) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra,  an edgeedge with one O(3)Li5Co octahedra, and  a faceface with one O(9)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(6), one Li(9), one Co(2), and one Co(7) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(6)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra,  an edgeedge with one O(3)Li5Co octahedra, and  a faceface with one O(18)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the sixth O site, O(6) is bonded to one Li(1), one Li(10), one Li(5), one Li(6), one Co(2), and one Co(6) atom to form OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(4)Li4Co2 octahedra,  an edgeedge with one O(5)Li4Co2 octahedra,  an edgeedge with one O(2)Li5Co octahedra, and  an edgeedge with one O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the seventh O site, O(7) is bonded to one Li(10), one Li(12), one Li(14), one Li(15), one Li(7), and one Co(7) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(8)Li5Co octahedra, and  an edgeedge with one O(9)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 37-62°. In the eighth O site, O(8) is bonded to one Li(11), one Li(12), one Li(13), one Li(7), one Li(8), and one Co(2) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(7)Li5Co octahedra,  an edgeedge with one O(9)Li5Co octahedra, and  a faceface with one O(13)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the ninth O site, O(9) is bonded to one Li(10), one Li(13), one Li(14), one Li(8), one Li(9), and one Co(3) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(7)Li5Co octahedra,  an edgeedge with one O(8)Li5Co octahedra, and  a faceface with one O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(11), one Li(14), one Li(5), one Li(7), one Li(9), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a 7-coordinate geometry to one Li(11), one Li(15), one Li(16), one Li(19), one Li(21), one Co(3), and one Co(4) atom. In the twelfth O site, O(12) is bonded to one Li(12), one Li(16), one Li(17), one Li(20), one Co(1), and one Co(3) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(13)Li4Co2 octahedra,  an edgeedge with one O(14)Li5Co octahedra, and  a faceface with one O(17)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the thirteenth O site, O(13) is bonded to one Li(11), one Li(12), one Li(13), one Li(17), one Co(4), and one Co(8) atom to form distorted OLi4Co2 octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(12)Li4Co2 octahedra,  an edgeedge with one O(14)Li5Co octahedra, and  a faceface with one O(8)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 37-64°. In the fourteenth O site, O(14) is bonded to one Li(13), one Li(15), one Li(17), one Li(19), one Li(21), and one Co(1) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(17)Li5Co octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(7)Li5Co octahedra,  a cornercorner with one O(8)Li5Co octahedra,  a cornercorner with one O(9)Li5Co octahedra,  an edgeedge with one O(12)Li4Co2 octahedra, and  an edgeedge with one O(13)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the fifteenth O site, O(15) is bonded in a 7-coordinate geometry to one Li(12), one Li(14), one Li(15), one Li(16), one Li(18), one Li(19), and one Co(8) atom. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(18), one Li(20), one Li(3), and one Co(4) atom to form OLi4Co trigonal bipyramids that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(18)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  an edgeedge with one O(17)Li5Co octahedra, and  an edgeedge with one O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 47-72°. In the seventeenth O site, O(17) is bonded to one Li(1), one Li(16), one Li(17), one Li(2), one Li(20), and one Co(5) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(5)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  an edgeedge with one O(18)Li5Co octahedra,  an edgeedge with one O(16)Li4Co trigonal bipyramid, and  a faceface with one O(12)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 40-64°. In the eighteenth O site, O(18) is bonded to one Li(2), one Li(20), one Li(21), one Li(4), one Li(6), and one Co(8) atom to form OLi5Co octahedra that share  a cornercorner with one O(12)Li4Co2 octahedra,  a cornercorner with one O(13)Li4Co2 octahedra,  a cornercorner with one O(4)Li4Co2 octahedra,  a cornercorner with one O(6)Li4Co2 octahedra,  a cornercorner with one O(14)Li5Co octahedra,  a cornercorner with one O(2)Li5Co octahedra,  a cornercorner with one O(3)Li5Co octahedra,  a cornercorner with one O(16)Li4Co trigonal bipyramid,  an edgeedge with one O(17)Li5Co octahedra, and  a faceface with one O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 37-62°.