LiFeTiO4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, 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 2-78°. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-17°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-24°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2TiFe2 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Li(1), two equivalent Ti(1), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2TiFe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom.
LiFeTiO4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, 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 2-78°. The Li(1)-O(2) bond length is 2.33 Å. There is one shorter (2.05 Å) and one longer (2.07 Å) Li(1)-O(1) bond length. Both Li(1)-O(3) bond lengths are 2.00 Å. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-17°. The Ti(1)-O(1) bond length is 1.98 Å. The Ti(1)-O(3) bond length is 1.99 Å. There is one shorter (1.97 Å) and one longer (2.05 Å) Ti(1)-O(2) bond length. There is one shorter (1.83 Å) and one longer (2.16 Å) Ti(1)-O(4) bond length. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-24°. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 2.10 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Fe(1)-O(1) bond length. 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 to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2TiFe2 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Li(1), two equivalent Ti(1), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi2TiFe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom.