The compound described by Li3FeO4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)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(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)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 two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with eight equivalent O(2)Li5Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), four equivalent Li(1), and one Fe(1) atom to form distorted OLi5Fe octahedra that share corners with six equivalent O(2)Li5Fe octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with eight equivalent O(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the CIF file [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   5.177
_cell_length_c   5.177
_cell_angle_alpha   134.106
_cell_angle_beta   134.106
_cell_angle_gamma   66.922
_symmetry_Int_Tables_number   1
_cell_volume   70.395
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.212  0.212  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.788  0.788  0.000  1.0
[/CIF]
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The compound described by Li3FeO4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)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(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)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 two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with eight equivalent O(2)Li5Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), four equivalent Li(1), and one Fe(1) atom to form distorted OLi5Fe octahedra that share corners with six equivalent O(2)Li5Fe octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with eight equivalent O(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the CIF file [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   5.177
_cell_length_c   5.177
_cell_angle_alpha   134.106
_cell_angle_beta   134.106
_cell_angle_gamma   66.922
_symmetry_Int_Tables_number   1
_cell_volume   70.395
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.212  0.212  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.788  0.788  0.000  1.0
[/CIF]
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