The compound described by Li2TiFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids, and edges with three equivalent O(2)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Fe(1) atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiTiFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   5.986
_cell_angle_alpha   60.007
_cell_angle_beta   60.022
_cell_angle_gamma   60.025
_symmetry_Int_Tables_number   1
_cell_volume   151.669
_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  0.126  0.126  0.126  1.0
  Li  Li1  1  0.874  0.874  0.874  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  1.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.266  0.266  0.714  1.0
  O  O8  1  0.266  0.714  0.266  1.0
  O  O9  1  0.714  0.266  0.266  1.0
  O  O10  1  0.286  0.734  0.734  1.0
  O  O11  1  0.734  0.286  0.734  1.0
  O  O12  1  0.734  0.734  0.286  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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The compound described by Li2TiFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids, and edges with three equivalent O(2)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Fe(1) atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiTiFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   5.986
_cell_angle_alpha   60.007
_cell_angle_beta   60.022
_cell_angle_gamma   60.025
_symmetry_Int_Tables_number   1
_cell_volume   151.669
_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  0.126  0.126  0.126  1.0
  Li  Li1  1  0.874  0.874  0.874  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  1.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.266  0.266  0.714  1.0
  O  O8  1  0.266  0.714  0.266  1.0
  O  O9  1  0.714  0.266  0.266  1.0
  O  O10  1  0.286  0.734  0.734  1.0
  O  O11  1  0.734  0.286  0.734  1.0
  O  O12  1  0.734  0.734  0.286  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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