The structure described by 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. is represented by the CIF card [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.433
_cell_length_c   5.433
_cell_angle_alpha   137.775
_cell_angle_beta   136.377
_cell_angle_gamma   62.328
_symmetry_Int_Tables_number   1
_cell_volume   73.470
_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
  Li  Li0  1  0.308  0.808  0.500  1.0
  Ti  Ti1  1  0.749  0.249  0.500  1.0
  Fe  Fe2  1  0.009  0.009  0.000  1.0
  O  O3  1  0.539  0.039  0.500  1.0
  O  O4  1  0.228  0.228  0.000  1.0
  O  O5  1  0.957  0.457  0.500  1.0
  O  O6  1  0.782  0.782  0.000  1.0
[/CIF]
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The structure described by 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. is represented by the CIF card [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.433
_cell_length_b   5.433
_cell_length_c   5.433
_cell_angle_alpha   137.775
_cell_angle_beta   136.377
_cell_angle_gamma   62.328
_symmetry_Int_Tables_number   1
_cell_volume   73.470
_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
  Li  Li0  1  0.308  0.808  0.500  1.0
  Ti  Ti1  1  0.749  0.249  0.500  1.0
  Fe  Fe2  1  0.009  0.009  0.000  1.0
  O  O3  1  0.539  0.039  0.500  1.0
  O  O4  1  0.228  0.228  0.000  1.0
  O  O5  1  0.957  0.457  0.500  1.0
  O  O6  1  0.782  0.782  0.000  1.0
[/CIF]
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