The material structure described by Li2FeTiO4 is beta Polonium-derived structured and crystallizes in the tetragonal I4/mmm 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 Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1), one Ti(1), and one Fe(1) atom to form OLi4TiFe octahedra that share corners with six equivalent O(1)Li4TiFe octahedra, edges with four equivalent O(1)Li4TiFe octahedra, and edges with eight equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Ti(1), and two equivalent Fe(1) atoms to form OLi2Ti2Fe2 octahedra that share corners with six equivalent O(2)Li2Ti2Fe2 octahedra, edges with four equivalent O(2)Li2Ti2Fe2 octahedra, and edges with eight equivalent O(1)Li4TiFe octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.244
_cell_length_b   4.244
_cell_length_c   5.012
_cell_angle_alpha   115.035
_cell_angle_beta   115.037
_cell_angle_gamma   90.023
_symmetry_Int_Tables_number   1
_cell_volume   72.318
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  1.000  1.000  0.000  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  O  O3  1  0.985  0.485  0.970  1.0
  O  O4  1  0.515  0.015  0.030  1.0
  O  O5  1  0.750  0.750  0.500  1.0
  O  O6  1  0.250  0.250  0.500  1.0
  Ti  Ti7  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by Li2FeTiO4 is beta Polonium-derived structured and crystallizes in the tetragonal I4/mmm 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 Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1), one Ti(1), and one Fe(1) atom to form OLi4TiFe octahedra that share corners with six equivalent O(1)Li4TiFe octahedra, edges with four equivalent O(1)Li4TiFe octahedra, and edges with eight equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Ti(1), and two equivalent Fe(1) atoms to form OLi2Ti2Fe2 octahedra that share corners with six equivalent O(2)Li2Ti2Fe2 octahedra, edges with four equivalent O(2)Li2Ti2Fe2 octahedra, and edges with eight equivalent O(1)Li4TiFe octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.244
_cell_length_b   4.244
_cell_length_c   5.012
_cell_angle_alpha   115.035
_cell_angle_beta   115.037
_cell_angle_gamma   90.023
_symmetry_Int_Tables_number   1
_cell_volume   72.318
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  1.000  1.000  0.000  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  O  O3  1  0.985  0.485  0.970  1.0
  O  O4  1  0.515  0.015  0.030  1.0
  O  O5  1  0.750  0.750  0.500  1.0
  O  O6  1  0.250  0.250  0.500  1.0
  Ti  Ti7  1  0.750  0.250  0.500  1.0
[/CIF]
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