The compound described by Li2(FeO2)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. is represented by the CIF file [CIF]
data_Li2(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.988
_cell_length_c   5.137
_cell_angle_alpha   81.029
_cell_angle_beta   81.029
_cell_angle_gamma   120.279
_symmetry_Int_Tables_number   1
_cell_volume   104.811
_cell_formula_units_Z   1
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  0.668  0.332  0.000  1.0
  Li  Li1  1  0.332  0.668  0.000  1.0
  Fe  Fe2  1  0.835  0.165  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.165  0.835  0.500  1.0
  O  O5  1  0.748  0.748  0.712  1.0
  O  O6  1  0.441  0.102  0.710  1.0
  O  O7  1  0.102  0.441  0.710  1.0
  O  O8  1  0.898  0.559  0.290  1.0
  O  O9  1  0.559  0.898  0.290  1.0
  O  O10  1  0.252  0.252  0.288  1.0
[/CIF]
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The compound described by Li2(FeO2)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. is represented by the CIF file [CIF]
data_Li2(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.988
_cell_length_c   5.137
_cell_angle_alpha   81.029
_cell_angle_beta   81.029
_cell_angle_gamma   120.279
_symmetry_Int_Tables_number   1
_cell_volume   104.811
_cell_formula_units_Z   1
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  0.668  0.332  0.000  1.0
  Li  Li1  1  0.332  0.668  0.000  1.0
  Fe  Fe2  1  0.835  0.165  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.165  0.835  0.500  1.0
  O  O5  1  0.748  0.748  0.712  1.0
  O  O6  1  0.441  0.102  0.710  1.0
  O  O7  1  0.102  0.441  0.710  1.0
  O  O8  1  0.898  0.559  0.290  1.0
  O  O9  1  0.559  0.898  0.290  1.0
  O  O10  1  0.252  0.252  0.288  1.0
[/CIF]
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