LiFeTiO4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-18°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with four equivalent Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-28°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Li(1), one Ti(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Ti2Fe trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Ti2Fe square pyramids.
LiFeTiO4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. The Li(1)-O(1) bond length is 2.15 Å. Both Li(1)-O(2) bond lengths are 2.09 Å. Both Li(1)-O(4) bond lengths are 2.03 Å. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-18°. The Ti(1)-O(1) bond length is 1.96 Å. The Ti(1)-O(3) bond length is 1.93 Å. Both Ti(1)-O(2) bond lengths are 2.03 Å. Both Ti(1)-O(4) bond lengths are 1.98 Å. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with four equivalent Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-28°. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(4) bond length is 2.12 Å. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(3) bond lengths are 2.02 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Li(1), one Ti(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Ti2Fe trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Ti2Fe square pyramids.