The material described by Li3FeO4 crystallizes in the orthorhombic Aea2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2) and four equivalent O(1) atoms to form LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-85°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 10-24°. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, edges with eight equivalent Li(2)O6 octahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe square pyramids, edges with four equivalent O(1)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with two equivalent O(3)Li4Fe square pyramids. The corner-sharing octahedral tilt angles range from 7-14°. In the second O site, O(2) is bonded to one Li(1), four equivalent Li(2), and one Fe(1) atom to form OLi5Fe octahedra that share corners with four equivalent O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li4Fe square pyramid, edges with eight equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe square pyramids. The corner-sharing octahedral tilt angles are 14°. In the third O site, O(3) is bonded to four equivalent Li(2) and one Fe(1) atom to form distorted OLi4Fe square pyramids that share  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(1)Li4Fe2 octahedra, corners with four equivalent O(3)Li4Fe square pyramids, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.207
_cell_length_b   5.770
_cell_length_c   5.207
_cell_angle_alpha   89.985
_cell_angle_beta   67.396
_cell_angle_gamma   90.040
_symmetry_Int_Tables_number   1
_cell_volume   144.459
_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  0.469  0.000  0.469  1.0
  Li  Li1  1  0.969  0.500  0.969  1.0
  Li  Li2  1  0.506  0.241  0.996  1.0
  Li  Li3  1  0.996  0.759  0.506  1.0
  Li  Li4  1  0.006  0.260  0.496  1.0
  Li  Li5  1  0.496  0.740  0.007  1.0
  Fe  Fe6  1  0.513  0.500  0.512  1.0
  Fe  Fe7  1  0.012  1.000  0.012  1.0
  O  O8  1  0.728  0.270  0.268  1.0
  O  O9  1  0.268  0.730  0.728  1.0
  O  O10  1  0.227  0.231  0.767  1.0
  O  O11  1  0.767  0.769  0.227  1.0
  O  O12  1  0.222  0.000  0.222  1.0
  O  O13  1  0.722  0.500  0.722  1.0
  O  O14  1  0.299  0.500  0.300  1.0
  O  O15  1  0.800  0.000  0.799  1.0
[/CIF]
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The material described by Li3FeO4 crystallizes in the orthorhombic Aea2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2) and four equivalent O(1) atoms to form LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-85°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 10-24°. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, edges with eight equivalent Li(2)O6 octahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe square pyramids, edges with four equivalent O(1)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with two equivalent O(3)Li4Fe square pyramids. The corner-sharing octahedral tilt angles range from 7-14°. In the second O site, O(2) is bonded to one Li(1), four equivalent Li(2), and one Fe(1) atom to form OLi5Fe octahedra that share corners with four equivalent O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li4Fe square pyramid, edges with eight equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe square pyramids. The corner-sharing octahedral tilt angles are 14°. In the third O site, O(3) is bonded to four equivalent Li(2) and one Fe(1) atom to form distorted OLi4Fe square pyramids that share  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(1)Li4Fe2 octahedra, corners with four equivalent O(3)Li4Fe square pyramids, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.207
_cell_length_b   5.770
_cell_length_c   5.207
_cell_angle_alpha   89.985
_cell_angle_beta   67.396
_cell_angle_gamma   90.040
_symmetry_Int_Tables_number   1
_cell_volume   144.459
_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  0.469  0.000  0.469  1.0
  Li  Li1  1  0.969  0.500  0.969  1.0
  Li  Li2  1  0.506  0.241  0.996  1.0
  Li  Li3  1  0.996  0.759  0.506  1.0
  Li  Li4  1  0.006  0.260  0.496  1.0
  Li  Li5  1  0.496  0.740  0.007  1.0
  Fe  Fe6  1  0.513  0.500  0.512  1.0
  Fe  Fe7  1  0.012  1.000  0.012  1.0
  O  O8  1  0.728  0.270  0.268  1.0
  O  O9  1  0.268  0.730  0.728  1.0
  O  O10  1  0.227  0.231  0.767  1.0
  O  O11  1  0.767  0.769  0.227  1.0
  O  O12  1  0.222  0.000  0.222  1.0
  O  O13  1  0.722  0.500  0.722  1.0
  O  O14  1  0.299  0.500  0.300  1.0
  O  O15  1  0.800  0.000  0.799  1.0
[/CIF]
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