The compound described by Li2FeTiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with four equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-20°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, 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 11-81°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form OLi3TiFe2 octahedra that share corners with four equivalent O(1)Li3TiFe2 octahedra,  a cornercorner with one O(2)Li2TiFe2 trigonal bipyramid, edges with four equivalent O(3)Li3Ti2Fe octahedra, edges with four equivalent O(4)Li3Ti2Fe octahedra, and edges with four equivalent O(2)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-13°. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(1)Li3TiFe2 octahedra, corners with two equivalent O(3)Li3Ti2Fe octahedra, corners with two equivalent O(4)Li3Ti2Fe octahedra, corners with four equivalent O(2)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(3)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3Ti2Fe octahedra, and edges with four equivalent O(1)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share corners with two equivalent O(4)Li3Ti2Fe octahedra, corners with four equivalent O(3)Li3Ti2Fe octahedra, corners with two equivalent O(2)Li2TiFe2 trigonal bipyramids, edges with four equivalent O(4)Li3Ti2Fe octahedra, edges with four equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(2)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share corners with two equivalent O(3)Li3Ti2Fe octahedra, corners with four equivalent O(4)Li3Ti2Fe octahedra, corners with two equivalent O(2)Li2TiFe2 trigonal bipyramids, edges with four equivalent O(3)Li3Ti2Fe octahedra, edges with four equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(2)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-19°. is represented by the CIF file [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.010
_cell_length_b   4.309
_cell_length_c   5.348
_cell_angle_alpha   113.555
_cell_angle_beta   111.979
_cell_angle_gamma   90.142
_symmetry_Int_Tables_number   1
_cell_volume   77.271
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.255  0.746  0.505  1.0
  Li  Li1  1  0.750  0.243  0.497  1.0
  Li  Li2  1  0.034  0.055  0.073  1.0
  O  O3  1  0.278  0.263  0.549  1.0
  O  O4  1  0.711  0.691  0.414  1.0
  O  O5  1  0.496  0.972  0.992  1.0
  O  O6  1  1.000  0.494  0.991  1.0
  Ti  Ti7  1  0.476  0.537  0.979  1.0
[/CIF]
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The compound described by Li2FeTiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with four equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-20°. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, 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 11-81°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-12°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form OLi3TiFe2 octahedra that share corners with four equivalent O(1)Li3TiFe2 octahedra,  a cornercorner with one O(2)Li2TiFe2 trigonal bipyramid, edges with four equivalent O(3)Li3Ti2Fe octahedra, edges with four equivalent O(4)Li3Ti2Fe octahedra, and edges with four equivalent O(2)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-13°. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(1)Li3TiFe2 octahedra, corners with two equivalent O(3)Li3Ti2Fe octahedra, corners with two equivalent O(4)Li3Ti2Fe octahedra, corners with four equivalent O(2)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(3)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3Ti2Fe octahedra, and edges with four equivalent O(1)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share corners with two equivalent O(4)Li3Ti2Fe octahedra, corners with four equivalent O(3)Li3Ti2Fe octahedra, corners with two equivalent O(2)Li2TiFe2 trigonal bipyramids, edges with four equivalent O(4)Li3Ti2Fe octahedra, edges with four equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(2)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share corners with two equivalent O(3)Li3Ti2Fe octahedra, corners with four equivalent O(4)Li3Ti2Fe octahedra, corners with two equivalent O(2)Li2TiFe2 trigonal bipyramids, edges with four equivalent O(3)Li3Ti2Fe octahedra, edges with four equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(2)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-19°. is represented by the CIF file [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.010
_cell_length_b   4.309
_cell_length_c   5.348
_cell_angle_alpha   113.555
_cell_angle_beta   111.979
_cell_angle_gamma   90.142
_symmetry_Int_Tables_number   1
_cell_volume   77.271
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.255  0.746  0.505  1.0
  Li  Li1  1  0.750  0.243  0.497  1.0
  Li  Li2  1  0.034  0.055  0.073  1.0
  O  O3  1  0.278  0.263  0.549  1.0
  O  O4  1  0.711  0.691  0.414  1.0
  O  O5  1  0.496  0.972  0.992  1.0
  O  O6  1  1.000  0.494  0.991  1.0
  Ti  Ti7  1  0.476  0.537  0.979  1.0
[/CIF]
.