The crystal structure described by LiFe2O3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. In the second Li site, Li(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(2) and three equivalent Fe(3) atoms to form OFe6 octahedra that share corners with three equivalent O(4)Li3Fe3 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra, edges with three equivalent O(4)Li3Fe3 octahedra, edges with three equivalent O(5)Li3Fe3 octahedra, and edges with six equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second O site, O(2) is bonded to three equivalent Fe(1) and three equivalent Fe(4) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(6)Li3Fe3 octahedra, and edges with six equivalent O(2)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(4) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra, edges with three equivalent O(2)Fe6 octahedra, edges with three equivalent O(5)Li3Fe3 octahedra, and edges with six equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fourth O site, O(4) is bonded to three equivalent Li(2) and three equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with three equivalent O(6)Li3Fe3 octahedra, and edges with six equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fifth O site, O(5) is bonded to three equivalent Li(1) and three equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(4)Li3Fe3 octahedra, edges with three equivalent O(2)Fe6 octahedra, edges with three equivalent O(4)Li3Fe3 octahedra, and edges with six equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.044
_cell_length_b   3.046
_cell_length_c   7.499
_cell_angle_alpha   92.189
_cell_angle_beta   91.020
_cell_angle_gamma   60.355
_symmetry_Int_Tables_number   1
_cell_volume   60.385
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.324  0.334  0.175  1.0
  Fe  Fe1  1  0.675  0.671  0.810  1.0
  Li  Li2  1  0.008  0.988  0.520  1.0
  O  O3  1  0.991  0.980  0.017  1.0
  O  O4  1  0.347  0.346  0.669  1.0
  O  O5  1  0.655  0.681  0.309  1.0
[/CIF]
.
The crystal structure described by LiFe2O3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. In the second Li site, Li(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(2) and three equivalent Fe(3) atoms to form OFe6 octahedra that share corners with three equivalent O(4)Li3Fe3 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra, edges with three equivalent O(4)Li3Fe3 octahedra, edges with three equivalent O(5)Li3Fe3 octahedra, and edges with six equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second O site, O(2) is bonded to three equivalent Fe(1) and three equivalent Fe(4) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(6)Li3Fe3 octahedra, and edges with six equivalent O(2)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(4) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra, edges with three equivalent O(2)Fe6 octahedra, edges with three equivalent O(5)Li3Fe3 octahedra, and edges with six equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fourth O site, O(4) is bonded to three equivalent Li(2) and three equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with three equivalent O(6)Li3Fe3 octahedra, and edges with six equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fifth O site, O(5) is bonded to three equivalent Li(1) and three equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(4)Li3Fe3 octahedra, edges with three equivalent O(2)Fe6 octahedra, edges with three equivalent O(4)Li3Fe3 octahedra, and edges with six equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.044
_cell_length_b   3.046
_cell_length_c   7.499
_cell_angle_alpha   92.189
_cell_angle_beta   91.020
_cell_angle_gamma   60.355
_symmetry_Int_Tables_number   1
_cell_volume   60.385
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.324  0.334  0.175  1.0
  Fe  Fe1  1  0.675  0.671  0.810  1.0
  Li  Li2  1  0.008  0.988  0.520  1.0
  O  O3  1  0.991  0.980  0.017  1.0
  O  O4  1  0.347  0.346  0.669  1.0
  O  O5  1  0.655  0.681  0.309  1.0
[/CIF]
.