LiFeTiO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. Ti(1) 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 corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1), one Fe(1), and one Fe(2) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Fe(2) atom to form distorted OLiTi2Fe trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid,  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid,  an edgeedge with one O(3)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Fe(1) atom.
LiFeTiO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(5) bond length is 2.13 Å. Both Li(1)-O(3) bond lengths are 2.08 Å. Both Li(1)-O(6) 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(6) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(5) bond length is 2.00 Å. Both Li(2)-O(6) bond lengths are 1.98 Å. Ti(1) 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 corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The Ti(1)-O(1) bond length is 2.08 Å. The Ti(1)-O(2) bond length is 2.07 Å. The Ti(1)-O(3) bond length is 2.11 Å. The Ti(1)-O(4) bond length is 1.98 Å. The Ti(1)-O(5) bond length is 1.92 Å. The Ti(1)-O(6) bond length is 1.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.09 Å. Both Fe(1)-O(3) bond lengths are 2.03 Å. Both Fe(1)-O(6) bond lengths are 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. The Fe(2)-O(1) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 1.93 Å. Both Fe(2)-O(3) bond lengths are 1.91 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1), one Fe(1), and one Fe(2) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Fe(2) atom to form distorted OLiTi2Fe trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid,  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid,  an edgeedge with one O(3)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Fe(1) atom.