The crystal structure described by LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_LiFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.259
_cell_length_c   5.259
_cell_angle_alpha   133.848
_cell_angle_beta   133.848
_cell_angle_gamma   67.326
_symmetry_Int_Tables_number   1
_cell_volume   74.388
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.750  0.250  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.768  0.768  0.000  1.0
  O  O5  1  0.518  0.018  0.500  1.0
  O  O6  1  0.982  0.482  0.500  1.0
  O  O7  1  0.232  0.232  0.000  1.0
[/CIF]
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The crystal structure described by LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_LiFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.259
_cell_length_c   5.259
_cell_angle_alpha   133.848
_cell_angle_beta   133.848
_cell_angle_gamma   67.326
_symmetry_Int_Tables_number   1
_cell_volume   74.388
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.750  0.250  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.768  0.768  0.000  1.0
  O  O5  1  0.518  0.018  0.500  1.0
  O  O6  1  0.982  0.482  0.500  1.0
  O  O7  1  0.232  0.232  0.000  1.0
[/CIF]
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