The crystal structure described by Li4Fe3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Li4Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   6.142
_cell_length_c   6.142
_cell_angle_alpha   56.653
_cell_angle_beta   56.653
_cell_angle_gamma   56.653
_symmetry_Int_Tables_number   1
_cell_volume   151.164
_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
  Li  Li1  1  0.640  0.640  0.640  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.360  0.360  0.360  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.761  0.761  0.761  1.0
  O  O8  1  0.255  0.255  0.781  1.0
  O  O9  1  0.781  0.255  0.255  1.0
  O  O10  1  0.255  0.781  0.255  1.0
  O  O11  1  0.239  0.239  0.239  1.0
  O  O12  1  0.745  0.745  0.219  1.0
  O  O13  1  0.219  0.745  0.745  1.0
  O  O14  1  0.745  0.219  0.745  1.0
[/CIF]
.
The crystal structure described by Li4Fe3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Li4Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   6.142
_cell_length_c   6.142
_cell_angle_alpha   56.653
_cell_angle_beta   56.653
_cell_angle_gamma   56.653
_symmetry_Int_Tables_number   1
_cell_volume   151.164
_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
  Li  Li1  1  0.640  0.640  0.640  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.360  0.360  0.360  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.761  0.761  0.761  1.0
  O  O8  1  0.255  0.255  0.781  1.0
  O  O9  1  0.781  0.255  0.255  1.0
  O  O10  1  0.255  0.781  0.255  1.0
  O  O11  1  0.239  0.239  0.239  1.0
  O  O12  1  0.745  0.745  0.219  1.0
  O  O13  1  0.219  0.745  0.745  1.0
  O  O14  1  0.745  0.219  0.745  1.0
[/CIF]
.