The material described by LiFeTiO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, 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 9-11°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, 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 9-11°. There are two 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 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.981
_cell_length_c   5.981
_cell_angle_alpha   90.412
_cell_angle_beta   119.707
_cell_angle_gamma   119.707
_symmetry_Int_Tables_number   1
_cell_volume   151.740
_cell_formula_units_Z   2
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  0.500  1.000  0.500  1.0
  Fe  Fe1  1  1.000  0.500  1.000  1.0
  Li  Li2  1  0.000  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.483  0.767  0.231  1.0
  O  O5  1  0.017  0.769  0.233  1.0
  O  O6  1  0.983  0.231  0.767  1.0
  O  O7  1  0.517  0.233  0.769  1.0
  O  O8  1  0.966  0.223  0.212  1.0
  O  O9  1  0.534  0.788  0.777  1.0
  O  O10  1  0.466  0.212  0.223  1.0
  O  O11  1  0.034  0.777  0.788  1.0
  Ti  Ti12  1  0.500  1.000  1.000  1.0
  Ti  Ti13  1  0.000  1.000  0.000  1.0
[/CIF]
.
The material described by LiFeTiO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, 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 9-11°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, 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 9-11°. There are two 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 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.981
_cell_length_c   5.981
_cell_angle_alpha   90.412
_cell_angle_beta   119.707
_cell_angle_gamma   119.707
_symmetry_Int_Tables_number   1
_cell_volume   151.740
_cell_formula_units_Z   2
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  0.500  1.000  0.500  1.0
  Fe  Fe1  1  1.000  0.500  1.000  1.0
  Li  Li2  1  0.000  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.483  0.767  0.231  1.0
  O  O5  1  0.017  0.769  0.233  1.0
  O  O6  1  0.983  0.231  0.767  1.0
  O  O7  1  0.517  0.233  0.769  1.0
  O  O8  1  0.966  0.223  0.212  1.0
  O  O9  1  0.534  0.788  0.777  1.0
  O  O10  1  0.466  0.212  0.223  1.0
  O  O11  1  0.034  0.777  0.788  1.0
  Ti  Ti12  1  0.500  1.000  1.000  1.0
  Ti  Ti13  1  0.000  1.000  0.000  1.0
[/CIF]
.