The crystal structure described by Li3Fe3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) 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 three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 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 a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.852
_cell_length_b   5.935
_cell_length_c   5.850
_cell_angle_alpha   59.489
_cell_angle_beta   88.263
_cell_angle_gamma   59.572
_symmetry_Int_Tables_number   1
_cell_volume   143.716
_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  0.999  0.001  1.000  1.0
  Li  Li1  1  0.155  0.222  0.400  1.0
  Li  Li2  1  0.843  0.779  0.600  1.0
  Fe  Fe3  1  0.499  0.001  1.000  1.0
  Fe  Fe4  1  0.499  0.501  0.500  1.0
  Fe  Fe5  1  0.499  0.501  1.000  1.0
  O  O6  1  0.287  0.952  0.254  1.0
  O  O7  1  0.301  0.948  0.802  1.0
  O  O8  1  0.286  0.507  0.254  1.0
  O  O9  1  0.263  0.503  0.731  1.0
  O  O10  1  0.711  0.049  0.745  1.0
  O  O11  1  0.697  0.053  0.198  1.0
  O  O12  1  0.712  0.494  0.746  1.0
  O  O13  1  0.735  0.498  0.268  1.0
[/CIF]
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The crystal structure described by Li3Fe3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) 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 three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 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 a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.852
_cell_length_b   5.935
_cell_length_c   5.850
_cell_angle_alpha   59.489
_cell_angle_beta   88.263
_cell_angle_gamma   59.572
_symmetry_Int_Tables_number   1
_cell_volume   143.716
_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  0.999  0.001  1.000  1.0
  Li  Li1  1  0.155  0.222  0.400  1.0
  Li  Li2  1  0.843  0.779  0.600  1.0
  Fe  Fe3  1  0.499  0.001  1.000  1.0
  Fe  Fe4  1  0.499  0.501  0.500  1.0
  Fe  Fe5  1  0.499  0.501  1.000  1.0
  O  O6  1  0.287  0.952  0.254  1.0
  O  O7  1  0.301  0.948  0.802  1.0
  O  O8  1  0.286  0.507  0.254  1.0
  O  O9  1  0.263  0.503  0.731  1.0
  O  O10  1  0.711  0.049  0.745  1.0
  O  O11  1  0.697  0.053  0.198  1.0
  O  O12  1  0.712  0.494  0.746  1.0
  O  O13  1  0.735  0.498  0.268  1.0
[/CIF]
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