The crystal structure described by Li(FeO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and edges with six equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.924
_cell_length_b   5.924
_cell_length_c   5.924
_cell_angle_alpha   60.468
_cell_angle_beta   60.468
_cell_angle_gamma   60.468
_symmetry_Int_Tables_number   1
_cell_volume   148.562
_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  0.881  0.881  0.881  1.0
  Li  Li1  1  0.502  0.502  0.502  1.0
  Fe  Fe2  1  0.988  0.504  0.504  1.0
  Fe  Fe3  1  0.504  0.504  0.988  1.0
  Fe  Fe4  1  0.504  0.988  0.504  1.0
  Fe  Fe5  1  0.117  0.117  0.117  1.0
  O  O6  1  0.745  0.745  0.745  1.0
  O  O7  1  0.748  0.288  0.748  1.0
  O  O8  1  0.748  0.748  0.288  1.0
  O  O9  1  0.288  0.748  0.748  1.0
  O  O10  1  0.722  0.251  0.251  1.0
  O  O11  1  0.251  0.251  0.722  1.0
  O  O12  1  0.251  0.722  0.251  1.0
  O  O13  1  0.252  0.252  0.252  1.0
[/CIF]
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The crystal structure described by Li(FeO2)2 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and edges with six equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.924
_cell_length_b   5.924
_cell_length_c   5.924
_cell_angle_alpha   60.468
_cell_angle_beta   60.468
_cell_angle_gamma   60.468
_symmetry_Int_Tables_number   1
_cell_volume   148.562
_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  0.881  0.881  0.881  1.0
  Li  Li1  1  0.502  0.502  0.502  1.0
  Fe  Fe2  1  0.988  0.504  0.504  1.0
  Fe  Fe3  1  0.504  0.504  0.988  1.0
  Fe  Fe4  1  0.504  0.988  0.504  1.0
  Fe  Fe5  1  0.117  0.117  0.117  1.0
  O  O6  1  0.745  0.745  0.745  1.0
  O  O7  1  0.748  0.288  0.748  1.0
  O  O8  1  0.748  0.748  0.288  1.0
  O  O9  1  0.288  0.748  0.748  1.0
  O  O10  1  0.722  0.251  0.251  1.0
  O  O11  1  0.251  0.251  0.722  1.0
  O  O12  1  0.251  0.722  0.251  1.0
  O  O13  1  0.252  0.252  0.252  1.0
[/CIF]
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