The material structure described by Li4Fe3O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share edges with six equivalent Li(2)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li3Fe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share corners with nine equivalent O(2)Li3Fe2 square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li3Fe2 square pyramids. is represented by the CIF file [CIF]
data_Li4Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   10.321
_cell_length_c   14.638
_cell_angle_alpha   18.999
_cell_angle_beta   18.999
_cell_angle_gamma   32.751
_symmetry_Int_Tables_number   1
_cell_volume   143.107
_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  1.000  0.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  1.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  1.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.000  0.000  0.248  1.0
  O  O8  1  0.000  0.474  0.282  1.0
  O  O9  1  0.474  0.000  0.282  1.0
  O  O10  1  1.000  1.000  0.752  1.0
  O  O11  1  0.526  0.526  0.230  1.0
  O  O12  1  1.000  0.526  0.718  1.0
  O  O13  1  0.526  1.000  0.718  1.0
  O  O14  1  0.474  0.474  0.770  1.0
[/CIF]
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The material structure described by Li4Fe3O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share edges with six equivalent Li(2)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li3Fe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share corners with nine equivalent O(2)Li3Fe2 square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li3Fe2 square pyramids. is represented by the CIF file [CIF]
data_Li4Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   10.321
_cell_length_c   14.638
_cell_angle_alpha   18.999
_cell_angle_beta   18.999
_cell_angle_gamma   32.751
_symmetry_Int_Tables_number   1
_cell_volume   143.107
_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  1.000  0.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  1.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  1.000  0.000  1.0
  Fe  Fe6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.000  0.000  0.248  1.0
  O  O8  1  0.000  0.474  0.282  1.0
  O  O9  1  0.474  0.000  0.282  1.0
  O  O10  1  1.000  1.000  0.752  1.0
  O  O11  1  0.526  0.526  0.230  1.0
  O  O12  1  1.000  0.526  0.718  1.0
  O  O13  1  0.526  1.000  0.718  1.0
  O  O14  1  0.474  0.474  0.770  1.0
[/CIF]
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