The crystal structure described by Li3FeO3 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted corner-sharing FeO4 tetrahedra. 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(2)Li3Fe tetrahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li5Fe octahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form OLi3Fe tetrahedra that share corners with six equivalent O(1)Li4Fe2 octahedra and corners with six equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the third O site, O(3) is bonded to one Li(2), four equivalent Li(1), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(2)Li3Fe tetrahedra, edges with two equivalent O(3)Li5Fe octahedra, and edges with four equivalent O(1)Li4Fe2 octahedra. is represented by the CIF file [CIF]
data_Li3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.886
_cell_length_b   5.905
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.971
_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  0.483  0.994  0.751  1.0
  Li  Li1  1  0.017  0.994  0.751  1.0
  Li  Li2  1  0.750  0.256  0.476  1.0
  Li  Li3  1  0.250  0.244  0.976  1.0
  Li  Li4  1  0.517  0.506  0.251  1.0
  Li  Li5  1  0.983  0.506  0.251  1.0
  Li  Li6  1  0.483  0.494  0.749  1.0
  Li  Li7  1  0.017  0.494  0.749  1.0
  Li  Li8  1  0.750  0.756  0.024  1.0
  Li  Li9  1  0.250  0.744  0.524  1.0
  Li  Li10  1  0.983  0.006  0.249  1.0
  Li  Li11  1  0.517  0.006  0.249  1.0
  Fe  Fe12  1  0.750  0.219  0.017  1.0
  Fe  Fe13  1  0.250  0.281  0.517  1.0
  Fe  Fe14  1  0.750  0.719  0.483  1.0
  Fe  Fe15  1  0.250  0.781  0.983  1.0
  O  O16  1  0.000  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  O  O18  1  0.250  0.023  0.390  1.0
  O  O19  1  0.250  0.240  0.738  1.0
  O  O20  1  0.750  0.260  0.238  1.0
  O  O21  1  0.750  0.477  0.890  1.0
  O  O22  1  0.500  0.500  0.500  1.0
  O  O23  1  0.000  0.500  0.500  1.0
  O  O24  1  0.250  0.523  0.110  1.0
  O  O25  1  0.250  0.740  0.762  1.0
  O  O26  1  0.750  0.760  0.262  1.0
  O  O27  1  0.750  0.977  0.610  1.0
[/CIF]
.
The crystal structure described by Li3FeO3 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted corner-sharing FeO4 tetrahedra. 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(2)Li3Fe tetrahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li5Fe octahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form OLi3Fe tetrahedra that share corners with six equivalent O(1)Li4Fe2 octahedra and corners with six equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the third O site, O(3) is bonded to one Li(2), four equivalent Li(1), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(2)Li3Fe tetrahedra, edges with two equivalent O(3)Li5Fe octahedra, and edges with four equivalent O(1)Li4Fe2 octahedra. is represented by the CIF file [CIF]
data_Li3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.886
_cell_length_b   5.905
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.971
_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  0.483  0.994  0.751  1.0
  Li  Li1  1  0.017  0.994  0.751  1.0
  Li  Li2  1  0.750  0.256  0.476  1.0
  Li  Li3  1  0.250  0.244  0.976  1.0
  Li  Li4  1  0.517  0.506  0.251  1.0
  Li  Li5  1  0.983  0.506  0.251  1.0
  Li  Li6  1  0.483  0.494  0.749  1.0
  Li  Li7  1  0.017  0.494  0.749  1.0
  Li  Li8  1  0.750  0.756  0.024  1.0
  Li  Li9  1  0.250  0.744  0.524  1.0
  Li  Li10  1  0.983  0.006  0.249  1.0
  Li  Li11  1  0.517  0.006  0.249  1.0
  Fe  Fe12  1  0.750  0.219  0.017  1.0
  Fe  Fe13  1  0.250  0.281  0.517  1.0
  Fe  Fe14  1  0.750  0.719  0.483  1.0
  Fe  Fe15  1  0.250  0.781  0.983  1.0
  O  O16  1  0.000  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  O  O18  1  0.250  0.023  0.390  1.0
  O  O19  1  0.250  0.240  0.738  1.0
  O  O20  1  0.750  0.260  0.238  1.0
  O  O21  1  0.750  0.477  0.890  1.0
  O  O22  1  0.500  0.500  0.500  1.0
  O  O23  1  0.000  0.500  0.500  1.0
  O  O24  1  0.250  0.523  0.110  1.0
  O  O25  1  0.250  0.740  0.762  1.0
  O  O26  1  0.750  0.760  0.262  1.0
  O  O27  1  0.750  0.977  0.610  1.0
[/CIF]
.