Li4Ti5Co3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with three equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. In the fourth Ti site, Ti(4) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form CoO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form CoO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ti(3), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ti(4), and one Co(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ti(2), one Ti(4), and one Co(1) atom to form OLiTi2Co tetrahedra that share corners with two equivalent O(7)LiTi2Co tetrahedra, corners with two equivalent O(8)LiTi2Co tetrahedra, and corners with two equivalent O(2)LiTi3 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Co(2), and one Co(3) atom to form corner-sharing OLiTiCo2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ti(3), and one Co(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(2), one Ti(3), and one Co(1) atom to form distorted OLiTi2Co tetrahedra that share  a cornercorner with one O(8)LiTi2Co tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Co tetrahedra,  an edgeedge with one O(8)LiTi2Co tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(3), one Ti(4), and one Co(1) atom to form OLiTi2Co tetrahedra that share  a cornercorner with one O(7)LiTi2Co tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Co tetrahedra,  an edgeedge with one O(7)LiTi2Co tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(4), and one Ti(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), one Co(2), and one Co(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(5), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(5), and one Co(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Co(2), and one Co(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(5), and one Co(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Ti(5), one Co(2), and one Co(3) atom to form distorted corner-sharing OLiTiCo2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(4), one Ti(5), and one Co(1) atom.
Li4Ti5Co3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with three equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(1)-O(11) bond length is 1.94 Å. The Li(1)-O(12) bond length is 1.93 Å. The Li(1)-O(15) bond length is 1.96 Å. The Li(1)-O(3) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. The Li(2)-O(14) bond length is 1.96 Å. The Li(2)-O(16) bond length is 1.96 Å. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(9) bond length is 2.03 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. The Li(3)-O(1) bond length is 1.98 Å. The Li(3)-O(10) bond length is 1.92 Å. The Li(3)-O(4) bond length is 1.84 Å. The Li(3)-O(6) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. The Li(4)-O(13) bond length is 1.98 Å. The Li(4)-O(2) bond length is 1.96 Å. The Li(4)-O(7) bond length is 1.99 Å. The Li(4)-O(8) bond length is 2.00 Å. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ti(1)-O(1) bond length is 2.14 Å. The Ti(1)-O(11) bond length is 1.90 Å. The Ti(1)-O(12) bond length is 1.90 Å. The Ti(1)-O(13) bond length is 1.98 Å. The Ti(1)-O(5) bond length is 1.89 Å. The Ti(1)-O(6) bond length is 2.17 Å. In the second Ti site, Ti(2) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. The Ti(2)-O(14) bond length is 2.13 Å. The Ti(2)-O(2) bond length is 1.95 Å. The Ti(2)-O(3) bond length is 1.97 Å. The Ti(2)-O(4) bond length is 1.97 Å. The Ti(2)-O(7) bond length is 1.90 Å. The Ti(2)-O(9) bond length is 2.01 Å. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. The Ti(3)-O(1) bond length is 1.89 Å. The Ti(3)-O(10) bond length is 1.81 Å. The Ti(3)-O(2) bond length is 2.27 Å. The Ti(3)-O(6) bond length is 1.87 Å. The Ti(3)-O(7) bond length is 2.21 Å. The Ti(3)-O(8) bond length is 2.18 Å. In the fourth Ti site, Ti(4) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Ti(4)-O(16) bond length is 2.13 Å. The Ti(4)-O(2) bond length is 1.96 Å. The Ti(4)-O(3) bond length is 1.97 Å. The Ti(4)-O(4) bond length is 1.97 Å. The Ti(4)-O(8) bond length is 1.90 Å. The Ti(4)-O(9) bond length is 1.99 Å. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Ti(5)-O(11) bond length is 2.09 Å. The Ti(5)-O(12) bond length is 2.05 Å. The Ti(5)-O(14) bond length is 1.97 Å. The Ti(5)-O(15) bond length is 1.88 Å. The Ti(5)-O(16) bond length is 1.96 Å. The Ti(5)-O(9) bond length is 2.16 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. The Co(1)-O(14) bond length is 1.99 Å. The Co(1)-O(16) bond length is 2.00 Å. The Co(1)-O(3) bond length is 1.95 Å. The Co(1)-O(4) bond length is 1.94 Å. The Co(1)-O(7) bond length is 1.96 Å. The Co(1)-O(8) bond length is 1.96 Å. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form CoO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Co(2)-O(1) bond length is 2.11 Å. The Co(2)-O(10) bond length is 2.14 Å. The Co(2)-O(11) bond length is 2.11 Å. The Co(2)-O(13) bond length is 1.90 Å. The Co(2)-O(15) bond length is 2.03 Å. The Co(2)-O(5) bond length is 1.94 Å. In the third Co site, Co(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form CoO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Co(3)-O(10) bond length is 2.12 Å. The Co(3)-O(12) bond length is 2.13 Å. The Co(3)-O(13) bond length is 2.03 Å. The Co(3)-O(15) bond length is 2.11 Å. The Co(3)-O(5) bond length is 2.02 Å. The Co(3)-O(6) bond length is 2.09 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ti(3), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ti(4), and one Co(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ti(2), one Ti(4), and one Co(1) atom to form OLiTi2Co tetrahedra that share corners with two equivalent O(7)LiTi2Co tetrahedra, corners with two equivalent O(8)LiTi2Co tetrahedra, and corners with two equivalent O(2)LiTi3 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Co(2), and one Co(3) atom to form corner-sharing OLiTiCo2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ti(3), and one Co(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(2), one Ti(3), and one Co(1) atom to form distorted OLiTi2Co tetrahedra that share  a cornercorner with one O(8)LiTi2Co tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Co tetrahedra,  an edgeedge with one O(8)LiTi2Co tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(3), one Ti(4), and one Co(1) atom to form OLiTi2Co tetrahedra that share  a cornercorner with one O(7)LiTi2Co tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Co tetrahedra,  an edgeedge with one O(7)LiTi2Co tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(4), and one Ti(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), one Co(2), and one Co(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(5), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(5), and one Co(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Co(2), and one Co(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(5), and one Co(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Ti(5), one Co(2), and one Co(3) atom to form distorted corner-sharing OLiTiCo2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(4), one Ti(5), and one Co(1) atom.