Li5Ti6FeO16 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), two equivalent O(1), and two equivalent O(12) atoms to form LiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(12) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the third Li site, Li(3) is bonded to one O(5), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the fifth Li site, Li(5) is bonded to one O(8), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), two equivalent O(1), and two equivalent O(12) atoms to form TiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(4), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(7) atoms to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Ti(1), and one Ti(2) atom to form distorted OLi2Ti2 tetrahedra that share  a cornercorner with one O(1)Li2Ti2 tetrahedra,  a cornercorner with one O(8)Li2Ti2 tetrahedra,  a cornercorner with one O(9)LiTi3 tetrahedra,  a cornercorner with one O(11)Li2Ti2 trigonal pyramid,  a cornercorner with one O(6)Li2Ti2 trigonal pyramid,  a cornercorner with one O(10)LiTi3 trigonal pyramid, and  an edgeedge with one O(1)Li2Ti2 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. 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 Fe(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(3), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Ti(2), and one Ti(3) atom to form distorted OLi2Ti2 trigonal pyramids that share  a cornercorner with one O(1)Li2Ti2 tetrahedra,  a cornercorner with one O(8)Li2Ti2 tetrahedra,  a cornercorner with one O(9)LiTi3 tetrahedra,  a cornercorner with one O(11)Li2Ti2 trigonal pyramid,  a cornercorner with one O(6)Li2Ti2 trigonal pyramid,  a cornercorner with one O(10)LiTi3 trigonal pyramid, and  an edgeedge with one O(6)Li2Ti2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one Ti(4), and one Fe(1) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), and two equivalent Ti(4) atoms to form OLi2Ti2 tetrahedra that share  a cornercorner with one O(9)LiTi3 tetrahedra, corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(11)Li2Ti2 trigonal pyramids, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, corners with two equivalent O(10)LiTi3 trigonal pyramids, and  an edgeedge with one O(9)LiTi3 tetrahedra. In the ninth O site, O(9) is bonded to one Li(5), one Ti(3), and two equivalent Ti(4) atoms to form distorted OLiTi3 tetrahedra that share  a cornercorner with one O(8)Li2Ti2 tetrahedra, corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(11)Li2Ti2 trigonal pyramids, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, corners with two equivalent O(10)LiTi3 trigonal pyramids, and  an edgeedge with one O(8)Li2Ti2 tetrahedra. In the tenth O site, O(10) is bonded to one Li(4), one Ti(1), and two equivalent Ti(4) atoms to form distorted OLiTi3 trigonal pyramids that share corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(8)Li2Ti2 tetrahedra, corners with two equivalent O(9)LiTi3 tetrahedra,  a cornercorner with one O(11)Li2Ti2 trigonal pyramid, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, and  an edgeedge with one O(11)Li2Ti2 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), and two equivalent Ti(4) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(8)Li2Ti2 tetrahedra, corners with two equivalent O(9)LiTi3 tetrahedra,  a cornercorner with one O(10)LiTi3 trigonal pyramid, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, and  an edgeedge with one O(10)LiTi3 trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(4) atom.
Li5Ti6FeO16 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), two equivalent O(1), and two equivalent O(12) atoms to form LiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The Li(1)-O(11) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.15 Å. Both Li(1)-O(1) bond lengths are 2.09 Å. Both Li(1)-O(12) bond lengths are 2.10 Å. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(12) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. The Li(2)-O(4) bond length is 2.06 Å. The Li(2)-O(5) bond length is 2.02 Å. Both Li(2)-O(12) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(5), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The Li(3)-O(5) bond length is 2.12 Å. The Li(3)-O(8) bond length is 2.05 Å. Both Li(3)-O(6) bond lengths are 2.13 Å. Both Li(3)-O(7) bond lengths are 2.09 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Li(4)-O(10) bond length is 2.03 Å. The Li(4)-O(11) bond length is 1.99 Å. Both Li(4)-O(6) bond lengths are 2.01 Å. In the fifth Li site, Li(5) is bonded to one O(8), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. The Li(5)-O(8) bond length is 2.02 Å. The Li(5)-O(9) bond length is 2.07 Å. Both Li(5)-O(1) bond lengths are 2.04 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), two equivalent O(1), and two equivalent O(12) atoms to form TiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The Ti(1)-O(10) bond length is 1.95 Å. The Ti(1)-O(2) bond length is 2.16 Å. Both Ti(1)-O(1) bond lengths are 1.94 Å. Both Ti(1)-O(12) bond lengths are 1.97 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The Ti(2)-O(1) bond length is 1.90 Å. The Ti(2)-O(2) bond length is 2.09 Å. The Ti(2)-O(3) bond length is 2.06 Å. The Ti(2)-O(4) bond length is 1.98 Å. The Ti(2)-O(5) bond length is 1.91 Å. The Ti(2)-O(6) bond length is 1.99 Å. In the third Ti site, Ti(3) is bonded to one O(4), one O(9), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The Ti(3)-O(4) bond length is 2.09 Å. The Ti(3)-O(9) bond length is 1.98 Å. Both Ti(3)-O(6) bond lengths are 1.87 Å. Both Ti(3)-O(7) bond lengths are 2.10 Å. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The Ti(4)-O(10) bond length is 2.06 Å. The Ti(4)-O(11) bond length is 1.94 Å. The Ti(4)-O(12) bond length is 1.88 Å. The Ti(4)-O(7) bond length is 2.10 Å. The Ti(4)-O(8) bond length is 1.94 Å. The Ti(4)-O(9) bond length is 2.03 Å. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(7) atoms to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(3) bond length is 1.92 Å. Both Fe(1)-O(7) bond lengths are 1.89 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Ti(1), and one Ti(2) atom to form distorted OLi2Ti2 tetrahedra that share  a cornercorner with one O(1)Li2Ti2 tetrahedra,  a cornercorner with one O(8)Li2Ti2 tetrahedra,  a cornercorner with one O(9)LiTi3 tetrahedra,  a cornercorner with one O(11)Li2Ti2 trigonal pyramid,  a cornercorner with one O(6)Li2Ti2 trigonal pyramid,  a cornercorner with one O(10)LiTi3 trigonal pyramid, and  an edgeedge with one O(1)Li2Ti2 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. 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 Fe(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(3), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Ti(2), and one Ti(3) atom to form distorted OLi2Ti2 trigonal pyramids that share  a cornercorner with one O(1)Li2Ti2 tetrahedra,  a cornercorner with one O(8)Li2Ti2 tetrahedra,  a cornercorner with one O(9)LiTi3 tetrahedra,  a cornercorner with one O(11)Li2Ti2 trigonal pyramid,  a cornercorner with one O(6)Li2Ti2 trigonal pyramid,  a cornercorner with one O(10)LiTi3 trigonal pyramid, and  an edgeedge with one O(6)Li2Ti2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one Ti(4), and one Fe(1) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), and two equivalent Ti(4) atoms to form OLi2Ti2 tetrahedra that share  a cornercorner with one O(9)LiTi3 tetrahedra, corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(11)Li2Ti2 trigonal pyramids, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, corners with two equivalent O(10)LiTi3 trigonal pyramids, and  an edgeedge with one O(9)LiTi3 tetrahedra. In the ninth O site, O(9) is bonded to one Li(5), one Ti(3), and two equivalent Ti(4) atoms to form distorted OLiTi3 tetrahedra that share  a cornercorner with one O(8)Li2Ti2 tetrahedra, corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(11)Li2Ti2 trigonal pyramids, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, corners with two equivalent O(10)LiTi3 trigonal pyramids, and  an edgeedge with one O(8)Li2Ti2 tetrahedra. In the tenth O site, O(10) is bonded to one Li(4), one Ti(1), and two equivalent Ti(4) atoms to form distorted OLiTi3 trigonal pyramids that share corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(8)Li2Ti2 tetrahedra, corners with two equivalent O(9)LiTi3 tetrahedra,  a cornercorner with one O(11)Li2Ti2 trigonal pyramid, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, and  an edgeedge with one O(11)Li2Ti2 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), and two equivalent Ti(4) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(1)Li2Ti2 tetrahedra, corners with two equivalent O(8)Li2Ti2 tetrahedra, corners with two equivalent O(9)LiTi3 tetrahedra,  a cornercorner with one O(10)LiTi3 trigonal pyramid, corners with two equivalent O(6)Li2Ti2 trigonal pyramids, and  an edgeedge with one O(10)LiTi3 trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(4) atom.