LiFeTiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(4) atoms. 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 three equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Fe(1) atoms to form OTiFe3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti2Fe square pyramid, corners with two equivalent O(1)TiFe3 trigonal pyramids, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar 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 distorted OLi2Ti2Fe square pyramids that share  a cornercorner with one O(1)TiFe3 trigonal pyramid, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids.
LiFeTiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(4) atoms. The Li(1)-O(2) bond length is 1.93 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 three equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. The Ti(1)-O(1) bond length is 2.00 Å. The Ti(1)-O(3) bond length is 1.91 Å. Both Ti(1)-O(2) bond lengths are 1.91 Å. Both Ti(1)-O(4) bond lengths are 2.14 Å. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. The Fe(1)-O(4) bond length is 2.05 Å. Both Fe(1)-O(3) bond lengths are 1.99 Å. There is one shorter (2.04 Å) and two longer (2.08 Å) Fe(1)-O(1) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Fe(1) atoms to form OTiFe3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti2Fe square pyramid, corners with two equivalent O(1)TiFe3 trigonal pyramids, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar 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 distorted OLi2Ti2Fe square pyramids that share  a cornercorner with one O(1)TiFe3 trigonal pyramid, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids.