Li4Ti5Cr3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ti site, Ti(2) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Ti(4)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,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third Ti site, Ti(3) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Ti(4)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,  an edgeedge with one Ti(3)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are twelve 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 Cr(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(2), and one Cr(1) atom to form OLiTi2Cr tetrahedra that share corners with two equivalent O(2)LiTi3 tetrahedra and corners with four equivalent O(6)LiTi2Cr tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), and two equivalent Cr(2) atoms to form corner-sharing OLiTiCr2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(2), one Ti(3), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share  a cornercorner with one O(6)LiTi2Cr tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra,  an edgeedge with one O(6)LiTi2Cr tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(4), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), and two equivalent Cr(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(4), and one Cr(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Cr(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(4), and one Cr(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(4), and two equivalent Cr(2) atoms to form corner-sharing OLiTiCr2 tetrahedra.
Li4Ti5Cr3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.99 Å. Both Li(1)-O(9) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. The Li(2)-O(5) bond length is 1.78 Å. The Li(2)-O(7) bond length is 2.00 Å. Both Li(2)-O(11) bond lengths are 1.97 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(8) bond length is 1.96 Å. Both Li(3)-O(1) bond lengths are 1.97 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. The Li(4)-O(10) bond length is 1.97 Å. The Li(4)-O(2) bond length is 1.98 Å. Both Li(4)-O(6) bond lengths are 2.00 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Ti(1)-O(10) bond length is 1.95 Å. The Ti(1)-O(5) bond length is 1.94 Å. Both Ti(1)-O(1) bond lengths are 2.13 Å. Both Ti(1)-O(9) bond lengths are 1.92 Å. In the second Ti site, Ti(2) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Ti(4)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,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Ti(2)-O(11) bond length is 2.11 Å. The Ti(2)-O(2) bond length is 2.00 Å. The Ti(2)-O(3) bond length is 1.98 Å. The Ti(2)-O(4) bond length is 1.97 Å. The Ti(2)-O(6) bond length is 1.92 Å. The Ti(2)-O(7) bond length is 2.06 Å. In the third Ti site, Ti(3) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(3)-O(2) bond length is 2.13 Å. The Ti(3)-O(8) bond length is 1.92 Å. Both Ti(3)-O(1) bond lengths are 1.94 Å. Both Ti(3)-O(6) bond lengths are 2.13 Å. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Ti(4)-O(12) bond length is 2.01 Å. The Ti(4)-O(7) bond length is 2.04 Å. Both Ti(4)-O(11) bond lengths are 1.94 Å. Both Ti(4)-O(9) bond lengths are 2.13 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Ti(4)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,  an edgeedge with one Ti(3)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cr(1)-O(3) bond length is 2.00 Å. The Cr(1)-O(4) bond length is 1.98 Å. Both Cr(1)-O(11) bond lengths are 2.07 Å. Both Cr(1)-O(6) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Cr(2)-O(1) bond length is 2.07 Å. The Cr(2)-O(10) bond length is 1.99 Å. The Cr(2)-O(12) bond length is 2.01 Å. The Cr(2)-O(5) bond length is 1.98 Å. The Cr(2)-O(8) bond length is 2.07 Å. The Cr(2)-O(9) bond length is 2.05 Å. There are twelve 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 Cr(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(2), and one Cr(1) atom to form OLiTi2Cr tetrahedra that share corners with two equivalent O(2)LiTi3 tetrahedra and corners with four equivalent O(6)LiTi2Cr tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), and two equivalent Cr(2) atoms to form corner-sharing OLiTiCr2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(2), one Ti(3), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share  a cornercorner with one O(6)LiTi2Cr tetrahedra,  a cornercorner with one O(2)LiTi3 tetrahedra, corners with two equivalent O(4)LiTi2Cr tetrahedra,  an edgeedge with one O(6)LiTi2Cr tetrahedra, and  an edgeedge with one O(2)LiTi3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(4), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), and two equivalent Cr(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(4), and one Cr(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), and two equivalent Cr(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(4), and one Cr(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(4), and two equivalent Cr(2) atoms to form corner-sharing OLiTiCr2 tetrahedra.