The material described by Li3Fe3O8 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) 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 56-69°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form OLi2Fe2 trigonal pyramids that share corners with seven equivalent O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids,  an edgeedge with one O(4)LiFe3 trigonal pyramid, and edges with two equivalent O(1)Li2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(2)Li2Fe2 tetrahedra, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with seven equivalent O(1)Li2Fe2 trigonal pyramids, and edges with two equivalent O(2)Li2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   9.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   294.747
_cell_formula_units_Z   2
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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.333  0.667  0.888  1.0
  Li  Li2  1  0.000  0.000  0.001  1.0
  Li  Li3  1  0.000  0.000  0.501  1.0
  Li  Li4  1  0.667  0.333  1.000  1.0
  Li  Li5  1  0.667  0.333  0.388  1.0
  Fe  Fe6  1  0.169  0.831  0.215  1.0
  Fe  Fe7  1  0.169  0.337  0.215  1.0
  Fe  Fe8  1  0.663  0.831  0.215  1.0
  Fe  Fe9  1  0.337  0.169  0.715  1.0
  Fe  Fe10  1  0.831  0.663  0.715  1.0
  Fe  Fe11  1  0.831  0.169  0.715  1.0
  O  O12  1  0.154  0.846  0.613  1.0
  O  O13  1  0.034  0.517  0.321  1.0
  O  O14  1  0.333  0.667  0.100  1.0
  O  O15  1  0.000  0.000  0.320  1.0
  O  O16  1  0.000  0.000  0.820  1.0
  O  O17  1  0.154  0.308  0.613  1.0
  O  O18  1  0.483  0.966  0.321  1.0
  O  O19  1  0.483  0.517  0.321  1.0
  O  O20  1  0.308  0.154  0.113  1.0
  O  O21  1  0.692  0.846  0.613  1.0
  O  O22  1  0.517  0.483  0.821  1.0
  O  O23  1  0.517  0.034  0.821  1.0
  O  O24  1  0.667  0.333  0.600  1.0
  O  O25  1  0.846  0.692  0.113  1.0
  O  O26  1  0.966  0.483  0.821  1.0
  O  O27  1  0.846  0.154  0.113  1.0
[/CIF]
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The material described by Li3Fe3O8 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) 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 56-69°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form OLi2Fe2 trigonal pyramids that share corners with seven equivalent O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids,  an edgeedge with one O(4)LiFe3 trigonal pyramid, and edges with two equivalent O(1)Li2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(2)Li2Fe2 tetrahedra, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with seven equivalent O(1)Li2Fe2 trigonal pyramids, and edges with two equivalent O(2)Li2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   9.907
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   294.747
_cell_formula_units_Z   2
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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.333  0.667  0.888  1.0
  Li  Li2  1  0.000  0.000  0.001  1.0
  Li  Li3  1  0.000  0.000  0.501  1.0
  Li  Li4  1  0.667  0.333  1.000  1.0
  Li  Li5  1  0.667  0.333  0.388  1.0
  Fe  Fe6  1  0.169  0.831  0.215  1.0
  Fe  Fe7  1  0.169  0.337  0.215  1.0
  Fe  Fe8  1  0.663  0.831  0.215  1.0
  Fe  Fe9  1  0.337  0.169  0.715  1.0
  Fe  Fe10  1  0.831  0.663  0.715  1.0
  Fe  Fe11  1  0.831  0.169  0.715  1.0
  O  O12  1  0.154  0.846  0.613  1.0
  O  O13  1  0.034  0.517  0.321  1.0
  O  O14  1  0.333  0.667  0.100  1.0
  O  O15  1  0.000  0.000  0.320  1.0
  O  O16  1  0.000  0.000  0.820  1.0
  O  O17  1  0.154  0.308  0.613  1.0
  O  O18  1  0.483  0.966  0.321  1.0
  O  O19  1  0.483  0.517  0.321  1.0
  O  O20  1  0.308  0.154  0.113  1.0
  O  O21  1  0.692  0.846  0.613  1.0
  O  O22  1  0.517  0.483  0.821  1.0
  O  O23  1  0.517  0.034  0.821  1.0
  O  O24  1  0.667  0.333  0.600  1.0
  O  O25  1  0.846  0.692  0.113  1.0
  O  O26  1  0.966  0.483  0.821  1.0
  O  O27  1  0.846  0.154  0.113  1.0
[/CIF]
.