The structure described by Li3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Li(2)O4 tetrahedra. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with six equivalent O(2)Li3Fe tetrahedra, corners with two equivalent O(3)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(1)Li5Fe octahedra, and edges with two equivalent O(3)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), and one Fe(1) atom to form OLi3Fe tetrahedra that share corners with six equivalent O(1)Li5Fe octahedra, corners with four equivalent O(3)Li3Fe2 trigonal bipyramids, and  an edgeedge with one O(2)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 50-67°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), and two equivalent Fe(1) atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two equivalent O(1)Li5Fe octahedra, corners with four equivalent O(2)Li3Fe tetrahedra, edges with two equivalent O(1)Li5Fe octahedra, and edges with two equivalent O(3)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 73-77°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.276
_cell_length_b   5.415
_cell_length_c   5.724
_cell_angle_alpha   58.475
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.946
_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  0.240  0.454  0.711  1.0
  Li  Li1  1  0.494  0.506  0.765  1.0
  Li  Li2  1  0.994  0.494  0.735  1.0
  Li  Li3  1  0.740  0.546  0.789  1.0
  Li  Li4  1  0.624  0.919  0.339  1.0
  Li  Li5  1  0.124  0.081  0.161  1.0
  Li  Li6  1  0.876  0.919  0.839  1.0
  Li  Li7  1  0.376  0.081  0.661  1.0
  Li  Li8  1  0.260  0.454  0.211  1.0
  Li  Li9  1  0.006  0.506  0.265  1.0
  Li  Li10  1  0.506  0.494  0.235  1.0
  Li  Li11  1  0.760  0.546  0.289  1.0
  Fe  Fe12  1  0.360  0.931  0.235  1.0
  Fe  Fe13  1  0.860  0.069  0.265  1.0
  Fe  Fe14  1  0.140  0.931  0.735  1.0
  Fe  Fe15  1  0.640  0.069  0.765  1.0
  O  O16  1  0.369  0.521  0.451  1.0
  O  O17  1  0.989  0.822  0.345  1.0
  O  O18  1  0.749  0.975  0.062  1.0
  O  O19  1  0.131  0.521  0.951  1.0
  O  O20  1  0.249  0.025  0.438  1.0
  O  O21  1  0.511  0.822  0.845  1.0
  O  O22  1  0.489  0.178  0.155  1.0
  O  O23  1  0.751  0.975  0.562  1.0
  O  O24  1  0.869  0.479  0.049  1.0
  O  O25  1  0.251  0.025  0.938  1.0
  O  O26  1  0.011  0.178  0.655  1.0
  O  O27  1  0.631  0.479  0.549  1.0
[/CIF]
.
The structure described by Li3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Li(2)O4 tetrahedra. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with six equivalent O(2)Li3Fe tetrahedra, corners with two equivalent O(3)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(1)Li5Fe octahedra, and edges with two equivalent O(3)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), and one Fe(1) atom to form OLi3Fe tetrahedra that share corners with six equivalent O(1)Li5Fe octahedra, corners with four equivalent O(3)Li3Fe2 trigonal bipyramids, and  an edgeedge with one O(2)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 50-67°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), and two equivalent Fe(1) atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two equivalent O(1)Li5Fe octahedra, corners with four equivalent O(2)Li3Fe tetrahedra, edges with two equivalent O(1)Li5Fe octahedra, and edges with two equivalent O(3)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 73-77°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.276
_cell_length_b   5.415
_cell_length_c   5.724
_cell_angle_alpha   58.475
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.946
_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  0.240  0.454  0.711  1.0
  Li  Li1  1  0.494  0.506  0.765  1.0
  Li  Li2  1  0.994  0.494  0.735  1.0
  Li  Li3  1  0.740  0.546  0.789  1.0
  Li  Li4  1  0.624  0.919  0.339  1.0
  Li  Li5  1  0.124  0.081  0.161  1.0
  Li  Li6  1  0.876  0.919  0.839  1.0
  Li  Li7  1  0.376  0.081  0.661  1.0
  Li  Li8  1  0.260  0.454  0.211  1.0
  Li  Li9  1  0.006  0.506  0.265  1.0
  Li  Li10  1  0.506  0.494  0.235  1.0
  Li  Li11  1  0.760  0.546  0.289  1.0
  Fe  Fe12  1  0.360  0.931  0.235  1.0
  Fe  Fe13  1  0.860  0.069  0.265  1.0
  Fe  Fe14  1  0.140  0.931  0.735  1.0
  Fe  Fe15  1  0.640  0.069  0.765  1.0
  O  O16  1  0.369  0.521  0.451  1.0
  O  O17  1  0.989  0.822  0.345  1.0
  O  O18  1  0.749  0.975  0.062  1.0
  O  O19  1  0.131  0.521  0.951  1.0
  O  O20  1  0.249  0.025  0.438  1.0
  O  O21  1  0.511  0.822  0.845  1.0
  O  O22  1  0.489  0.178  0.155  1.0
  O  O23  1  0.751  0.975  0.562  1.0
  O  O24  1  0.869  0.479  0.049  1.0
  O  O25  1  0.251  0.025  0.938  1.0
  O  O26  1  0.011  0.178  0.655  1.0
  O  O27  1  0.631  0.479  0.549  1.0
[/CIF]
.