The material structure described by LiFeO3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one O(1)Li2FeO tetrahedra and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one O(1) atom to form distorted OLi2FeO tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent O(1)Li2FeO tetrahedra, and corners with five equivalent O(2)LiFe3 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 trigonal pyramids that share corners with five equivalent O(1)Li2FeO tetrahedra, corners with two equivalent O(2)LiFe3 trigonal pyramids, and edges with two equivalent O(2)LiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.799
_cell_length_c   6.195
_cell_angle_alpha   72.884
_cell_angle_beta   72.884
_cell_angle_gamma   29.072
_symmetry_Int_Tables_number   1
_cell_volume   96.444
_cell_formula_units_Z   2
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  0.111  0.111  0.679  1.0
  Li  Li1  1  0.889  0.889  0.321  1.0
  Fe  Fe2  1  0.326  0.326  0.804  1.0
  Fe  Fe3  1  0.674  0.674  0.196  1.0
  O  O4  1  0.496  0.496  0.620  1.0
  O  O5  1  0.504  0.504  0.380  1.0
  O  O6  1  0.849  0.849  0.001  1.0
  O  O7  1  0.786  0.786  0.646  1.0
  O  O8  1  0.151  0.151  0.999  1.0
  O  O9  1  0.214  0.214  0.354  1.0
[/CIF]
.
The material structure described by LiFeO3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one O(1)Li2FeO tetrahedra and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one O(1) atom to form distorted OLi2FeO tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent O(1)Li2FeO tetrahedra, and corners with five equivalent O(2)LiFe3 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 trigonal pyramids that share corners with five equivalent O(1)Li2FeO tetrahedra, corners with two equivalent O(2)LiFe3 trigonal pyramids, and edges with two equivalent O(2)LiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.799
_cell_length_c   6.195
_cell_angle_alpha   72.884
_cell_angle_beta   72.884
_cell_angle_gamma   29.072
_symmetry_Int_Tables_number   1
_cell_volume   96.444
_cell_formula_units_Z   2
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  0.111  0.111  0.679  1.0
  Li  Li1  1  0.889  0.889  0.321  1.0
  Fe  Fe2  1  0.326  0.326  0.804  1.0
  Fe  Fe3  1  0.674  0.674  0.196  1.0
  O  O4  1  0.496  0.496  0.620  1.0
  O  O5  1  0.504  0.504  0.380  1.0
  O  O6  1  0.849  0.849  0.001  1.0
  O  O7  1  0.786  0.786  0.646  1.0
  O  O8  1  0.151  0.151  0.999  1.0
  O  O9  1  0.214  0.214  0.354  1.0
[/CIF]
.