The compound described by LiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with six equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.829
_cell_length_b   5.829
_cell_length_c   5.829
_cell_angle_alpha   60.113
_cell_angle_beta   60.113
_cell_angle_gamma   60.113
_symmetry_Int_Tables_number   1
_cell_volume   140.400
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.620  0.620  0.620  1.0
  Fe  Fe2  1  0.380  0.380  0.380  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.249  0.779  0.249  1.0
  O  O7  1  0.779  0.249  0.249  1.0
  O  O8  1  0.249  0.249  0.779  1.0
  O  O9  1  0.244  0.244  0.244  1.0
  O  O10  1  0.756  0.756  0.756  1.0
  O  O11  1  0.221  0.751  0.751  1.0
  O  O12  1  0.751  0.751  0.221  1.0
  O  O13  1  0.751  0.221  0.751  1.0
[/CIF]
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The compound described by LiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with six equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.829
_cell_length_b   5.829
_cell_length_c   5.829
_cell_angle_alpha   60.113
_cell_angle_beta   60.113
_cell_angle_gamma   60.113
_symmetry_Int_Tables_number   1
_cell_volume   140.400
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.620  0.620  0.620  1.0
  Fe  Fe2  1  0.380  0.380  0.380  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.249  0.779  0.249  1.0
  O  O7  1  0.779  0.249  0.249  1.0
  O  O8  1  0.249  0.249  0.779  1.0
  O  O9  1  0.244  0.244  0.244  1.0
  O  O10  1  0.756  0.756  0.756  1.0
  O  O11  1  0.221  0.751  0.751  1.0
  O  O12  1  0.751  0.751  0.221  1.0
  O  O13  1  0.751  0.221  0.751  1.0
[/CIF]
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