The material described by Li3FeO4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one O(2) and five equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Li(1) and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent O(1)Li5Fe octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, and edges with nine equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li5Fe octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, and edges with nine equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-11°. is represented by the CIF file [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.947
_cell_length_b   6.947
_cell_length_c   6.947
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   258.102
_cell_formula_units_Z   4
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  0.254  0.507  0.507  1.0
  Li  Li1  1  0.253  0.253  0.746  1.0
  Li  Li2  1  0.000  0.747  0.493  1.0
  Li  Li3  1  0.493  0.747  0.000  1.0
  Li  Li4  1  0.507  0.254  0.507  1.0
  Li  Li5  1  0.253  0.746  0.253  1.0
  Li  Li6  1  0.493  0.000  0.747  1.0
  Li  Li7  1  0.747  0.000  0.493  1.0
  Li  Li8  1  0.507  0.507  0.254  1.0
  Li  Li9  1  0.746  0.253  0.253  1.0
  Li  Li10  1  0.747  0.493  0.000  1.0
  Li  Li11  1  0.000  0.493  0.747  1.0
  Fe  Fe12  1  0.000  0.000  0.267  1.0
  Fe  Fe13  1  0.000  0.267  0.000  1.0
  Fe  Fe14  1  0.267  0.000  0.000  1.0
  Fe  Fe15  1  0.733  0.733  0.733  1.0
  O  O16  1  0.000  0.229  0.474  1.0
  O  O17  1  0.229  0.000  0.474  1.0
  O  O18  1  0.229  0.474  0.000  1.0
  O  O19  1  0.526  0.755  0.526  1.0
  O  O20  1  0.245  0.771  0.771  1.0
  O  O21  1  0.000  0.000  0.775  1.0
  O  O22  1  0.000  0.775  0.000  1.0
  O  O23  1  0.225  0.225  0.225  1.0
  O  O24  1  0.474  0.229  0.000  1.0
  O  O25  1  0.474  0.000  0.229  1.0
  O  O26  1  0.526  0.526  0.755  1.0
  O  O27  1  0.771  0.771  0.245  1.0
  O  O28  1  0.775  0.000  0.000  1.0
  O  O29  1  0.000  0.474  0.229  1.0
  O  O30  1  0.755  0.526  0.526  1.0
  O  O31  1  0.771  0.245  0.771  1.0
[/CIF]
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The material described by Li3FeO4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one O(2) and five equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Li(1) and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent O(1)Li5Fe octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, and edges with nine equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li5Fe octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, and edges with nine equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-11°. is represented by the CIF file [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.947
_cell_length_b   6.947
_cell_length_c   6.947
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   258.102
_cell_formula_units_Z   4
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  0.254  0.507  0.507  1.0
  Li  Li1  1  0.253  0.253  0.746  1.0
  Li  Li2  1  0.000  0.747  0.493  1.0
  Li  Li3  1  0.493  0.747  0.000  1.0
  Li  Li4  1  0.507  0.254  0.507  1.0
  Li  Li5  1  0.253  0.746  0.253  1.0
  Li  Li6  1  0.493  0.000  0.747  1.0
  Li  Li7  1  0.747  0.000  0.493  1.0
  Li  Li8  1  0.507  0.507  0.254  1.0
  Li  Li9  1  0.746  0.253  0.253  1.0
  Li  Li10  1  0.747  0.493  0.000  1.0
  Li  Li11  1  0.000  0.493  0.747  1.0
  Fe  Fe12  1  0.000  0.000  0.267  1.0
  Fe  Fe13  1  0.000  0.267  0.000  1.0
  Fe  Fe14  1  0.267  0.000  0.000  1.0
  Fe  Fe15  1  0.733  0.733  0.733  1.0
  O  O16  1  0.000  0.229  0.474  1.0
  O  O17  1  0.229  0.000  0.474  1.0
  O  O18  1  0.229  0.474  0.000  1.0
  O  O19  1  0.526  0.755  0.526  1.0
  O  O20  1  0.245  0.771  0.771  1.0
  O  O21  1  0.000  0.000  0.775  1.0
  O  O22  1  0.000  0.775  0.000  1.0
  O  O23  1  0.225  0.225  0.225  1.0
  O  O24  1  0.474  0.229  0.000  1.0
  O  O25  1  0.474  0.000  0.229  1.0
  O  O26  1  0.526  0.526  0.755  1.0
  O  O27  1  0.771  0.771  0.245  1.0
  O  O28  1  0.775  0.000  0.000  1.0
  O  O29  1  0.000  0.474  0.229  1.0
  O  O30  1  0.755  0.526  0.526  1.0
  O  O31  1  0.771  0.245  0.771  1.0
[/CIF]
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