The crystal structure described by Li2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with four equivalent O(2)Li5Fe octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(3), three equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.389
_cell_length_b   6.389
_cell_length_c   5.866
_cell_angle_alpha   76.112
_cell_angle_beta   76.112
_cell_angle_gamma   26.193
_symmetry_Int_Tables_number   1
_cell_volume   102.429
_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  0.840  0.840  0.840  1.0
  Li  Li1  1  0.160  0.160  0.160  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.839  0.839  0.327  1.0
  Fe  Fe5  1  0.161  0.161  0.673  1.0
  O  O6  1  0.674  0.674  0.436  1.0
  O  O7  1  0.986  0.986  0.260  1.0
  O  O8  1  0.014  0.014  0.740  1.0
  O  O9  1  0.670  0.670  0.885  1.0
  O  O10  1  0.326  0.326  0.564  1.0
  O  O11  1  0.330  0.330  0.115  1.0
[/CIF]
.
The crystal structure described by Li2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with four equivalent O(2)Li5Fe octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(3), three equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.389
_cell_length_b   6.389
_cell_length_c   5.866
_cell_angle_alpha   76.112
_cell_angle_beta   76.112
_cell_angle_gamma   26.193
_symmetry_Int_Tables_number   1
_cell_volume   102.429
_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  0.840  0.840  0.840  1.0
  Li  Li1  1  0.160  0.160  0.160  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.839  0.839  0.327  1.0
  Fe  Fe5  1  0.161  0.161  0.673  1.0
  O  O6  1  0.674  0.674  0.436  1.0
  O  O7  1  0.986  0.986  0.260  1.0
  O  O8  1  0.014  0.014  0.740  1.0
  O  O9  1  0.670  0.670  0.885  1.0
  O  O10  1  0.326  0.326  0.564  1.0
  O  O11  1  0.330  0.330  0.115  1.0
[/CIF]
.