The structure described by Li3Fe3O8 is Spinel-like structured and 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(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)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 to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   5.898
_cell_angle_alpha   59.581
_cell_angle_beta   59.581
_cell_angle_gamma   59.581
_symmetry_Int_Tables_number   1
_cell_volume   143.679
_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  0.382  0.382  0.382  1.0
  Li  Li2  1  0.618  0.618  0.618  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.248  0.248  0.795  1.0
  O  O7  1  0.795  0.248  0.248  1.0
  O  O8  1  0.248  0.795  0.248  1.0
  O  O9  1  0.756  0.756  0.756  1.0
  O  O10  1  0.752  0.752  0.205  1.0
  O  O11  1  0.205  0.752  0.752  1.0
  O  O12  1  0.752  0.205  0.752  1.0
  O  O13  1  0.244  0.244  0.244  1.0
[/CIF]
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The structure described by Li3Fe3O8 is Spinel-like structured and 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(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)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 to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   5.898
_cell_angle_alpha   59.581
_cell_angle_beta   59.581
_cell_angle_gamma   59.581
_symmetry_Int_Tables_number   1
_cell_volume   143.679
_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  0.382  0.382  0.382  1.0
  Li  Li2  1  0.618  0.618  0.618  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.248  0.248  0.795  1.0
  O  O7  1  0.795  0.248  0.248  1.0
  O  O8  1  0.248  0.795  0.248  1.0
  O  O9  1  0.756  0.756  0.756  1.0
  O  O10  1  0.752  0.752  0.205  1.0
  O  O11  1  0.205  0.752  0.752  1.0
  O  O12  1  0.752  0.205  0.752  1.0
  O  O13  1  0.244  0.244  0.244  1.0
[/CIF]
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