The compound described by LiFeO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-47°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with nine equivalent Li(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with six equivalent Fe(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form edge-sharing OLi3Fe3 octahedra. is represented by the CIF card [CIF]
data_LiFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.976
_cell_length_b   2.976
_cell_length_c   10.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   77.297
_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  0.333  0.667  0.240  1.0
  Li  Li1  1  0.667  0.333  0.740  1.0
  Fe  Fe2  1  0.333  0.667  0.500  1.0
  Fe  Fe3  1  0.667  0.333  1.000  1.0
  O  O4  1  0.333  0.667  0.887  1.0
  O  O5  1  0.000  0.000  0.114  1.0
  O  O6  1  0.000  0.000  0.614  1.0
  O  O7  1  0.667  0.333  0.387  1.0
[/CIF]
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The compound described by LiFeO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-47°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with nine equivalent Li(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with six equivalent Fe(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form edge-sharing OLi3Fe3 octahedra. is represented by the CIF card [CIF]
data_LiFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.976
_cell_length_b   2.976
_cell_length_c   10.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   77.297
_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  0.333  0.667  0.240  1.0
  Li  Li1  1  0.667  0.333  0.740  1.0
  Fe  Fe2  1  0.333  0.667  0.500  1.0
  Fe  Fe3  1  0.667  0.333  1.000  1.0
  O  O4  1  0.333  0.667  0.887  1.0
  O  O5  1  0.000  0.000  0.114  1.0
  O  O6  1  0.000  0.000  0.614  1.0
  O  O7  1  0.667  0.333  0.387  1.0
[/CIF]
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