The compound described by LiFeO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three 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(2) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(2)Li3Fe3 octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with four equivalent O(1)Li4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with eight equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.957
_cell_length_b   5.957
_cell_length_c   5.957
_cell_angle_alpha   120.733
_cell_angle_beta   120.682
_cell_angle_gamma   88.779
_symmetry_Int_Tables_number   1
_cell_volume   147.807
_cell_formula_units_Z   4
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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.727  0.250  0.477  1.0
  O  O9  1  0.259  0.259  0.500  1.0
  O  O10  1  0.259  0.759  0.000  1.0
  O  O11  1  0.273  0.750  0.523  1.0
  O  O12  1  0.748  0.750  0.998  1.0
  O  O13  1  0.741  0.741  0.500  1.0
  O  O14  1  0.741  0.241  0.000  1.0
  O  O15  1  0.252  0.250  0.002  1.0
[/CIF]
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The compound described by LiFeO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three 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(2) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(2)Li3Fe3 octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with four equivalent O(1)Li4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with eight equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.957
_cell_length_b   5.957
_cell_length_c   5.957
_cell_angle_alpha   120.733
_cell_angle_beta   120.682
_cell_angle_gamma   88.779
_symmetry_Int_Tables_number   1
_cell_volume   147.807
_cell_formula_units_Z   4
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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.727  0.250  0.477  1.0
  O  O9  1  0.259  0.259  0.500  1.0
  O  O10  1  0.259  0.759  0.000  1.0
  O  O11  1  0.273  0.750  0.523  1.0
  O  O12  1  0.748  0.750  0.998  1.0
  O  O13  1  0.741  0.741  0.500  1.0
  O  O14  1  0.741  0.241  0.000  1.0
  O  O15  1  0.252  0.250  0.002  1.0
[/CIF]
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