The material structure described by LiFeTiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(4) atoms. 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 three equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, 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 29-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Fe(1) atoms to form OTiFe3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti2Fe square pyramid, corners with two equivalent O(1)TiFe3 trigonal pyramids, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar 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 distorted OLi2Ti2Fe square pyramids that share  a cornercorner with one O(1)TiFe3 trigonal pyramid, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.000
_cell_length_b   9.962
_cell_length_c   10.415
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.223
_cell_formula_units_Z   4
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  0.250  0.128  0.125  1.0
  Li  Li1  1  0.750  0.372  0.625  1.0
  Li  Li2  1  0.250  0.628  0.375  1.0
  Li  Li3  1  0.750  0.872  0.875  1.0
  Ti  Ti4  1  0.750  0.229  0.854  1.0
  Ti  Ti5  1  0.250  0.271  0.354  1.0
  Ti  Ti6  1  0.750  0.729  0.646  1.0
  Ti  Ti7  1  0.250  0.771  0.146  1.0
  Fe  Fe8  1  0.250  0.006  0.631  1.0
  Fe  Fe9  1  0.750  0.494  0.131  1.0
  Fe  Fe10  1  0.250  0.506  0.869  1.0
  Fe  Fe11  1  0.750  0.994  0.369  1.0
  O  O12  1  0.250  0.103  0.459  1.0
  O  O13  1  0.250  0.154  0.941  1.0
  O  O14  1  0.750  0.103  0.715  1.0
  O  O15  1  0.750  0.160  0.252  1.0
  O  O16  1  0.250  0.340  0.752  1.0
  O  O17  1  0.250  0.397  0.215  1.0
  O  O18  1  0.750  0.346  0.441  1.0
  O  O19  1  0.750  0.397  0.959  1.0
  O  O20  1  0.250  0.603  0.041  1.0
  O  O21  1  0.250  0.654  0.559  1.0
  O  O22  1  0.750  0.603  0.785  1.0
  O  O23  1  0.750  0.660  0.248  1.0
  O  O24  1  0.250  0.840  0.748  1.0
  O  O25  1  0.250  0.897  0.285  1.0
  O  O26  1  0.750  0.846  0.059  1.0
  O  O27  1  0.750  0.897  0.541  1.0
[/CIF]
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The material structure described by LiFeTiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(4) atoms. 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 three equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, 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 29-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Fe(1) atoms to form OTiFe3 trigonal pyramids that share  a cornercorner with one O(4)Li2Ti2Fe square pyramid, corners with two equivalent O(1)TiFe3 trigonal pyramids, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar 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 distorted OLi2Ti2Fe square pyramids that share  a cornercorner with one O(1)TiFe3 trigonal pyramid, edges with two equivalent O(4)Li2Ti2Fe square pyramids, and edges with two equivalent O(1)TiFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.000
_cell_length_b   9.962
_cell_length_c   10.415
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.223
_cell_formula_units_Z   4
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  0.250  0.128  0.125  1.0
  Li  Li1  1  0.750  0.372  0.625  1.0
  Li  Li2  1  0.250  0.628  0.375  1.0
  Li  Li3  1  0.750  0.872  0.875  1.0
  Ti  Ti4  1  0.750  0.229  0.854  1.0
  Ti  Ti5  1  0.250  0.271  0.354  1.0
  Ti  Ti6  1  0.750  0.729  0.646  1.0
  Ti  Ti7  1  0.250  0.771  0.146  1.0
  Fe  Fe8  1  0.250  0.006  0.631  1.0
  Fe  Fe9  1  0.750  0.494  0.131  1.0
  Fe  Fe10  1  0.250  0.506  0.869  1.0
  Fe  Fe11  1  0.750  0.994  0.369  1.0
  O  O12  1  0.250  0.103  0.459  1.0
  O  O13  1  0.250  0.154  0.941  1.0
  O  O14  1  0.750  0.103  0.715  1.0
  O  O15  1  0.750  0.160  0.252  1.0
  O  O16  1  0.250  0.340  0.752  1.0
  O  O17  1  0.250  0.397  0.215  1.0
  O  O18  1  0.750  0.346  0.441  1.0
  O  O19  1  0.750  0.397  0.959  1.0
  O  O20  1  0.250  0.603  0.041  1.0
  O  O21  1  0.250  0.654  0.559  1.0
  O  O22  1  0.750  0.603  0.785  1.0
  O  O23  1  0.750  0.660  0.248  1.0
  O  O24  1  0.250  0.840  0.748  1.0
  O  O25  1  0.250  0.897  0.285  1.0
  O  O26  1  0.750  0.846  0.059  1.0
  O  O27  1  0.750  0.897  0.541  1.0
[/CIF]
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