Li4CoO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-63°.
Li4CoO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.10 Å. There is one shorter (2.02 Å) and one longer (2.07 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.00 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Li(2)-O(1) bond length. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Li(3)-O(1) bond length is 1.90 Å. The Li(3)-O(2) bond length is 1.95 Å. The Li(3)-O(3) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(4)-O(1) bond length is 2.08 Å. The Li(4)-O(3) bond length is 1.99 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Li(4)-O(2) bond length. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Co(1)-O(1) bond length is 1.89 Å. The Co(1)-O(2) bond length is 1.81 Å. The Co(1)-O(3) bond length is 1.92 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-63°.