The compound described by LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(6), two equivalent O(2), and two 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,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent O(1), and two 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,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form OFe6 octahedra that share corners with three equivalent O(4)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(2)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second O site, O(2) is bonded to one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(4) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(3), and two 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,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two 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,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.045
_cell_length_b   3.059
_cell_length_c   7.403
_cell_angle_alpha   89.032
_cell_angle_beta   89.999
_cell_angle_gamma   60.170
_symmetry_Int_Tables_number   1
_cell_volume   59.815
_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  0.335  0.329  0.181  1.0
  Fe  Fe1  1  0.664  0.671  0.819  1.0
  Li  Li2  1  0.001  0.999  0.500  1.0
  O  O3  1  0.999  1.000  0.000  1.0
  O  O4  1  0.340  0.321  0.680  1.0
  O  O5  1  0.661  0.680  0.320  1.0
[/CIF]
.
The compound described by LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(6), two equivalent O(2), and two 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,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent O(1), and two 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,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form OFe6 octahedra that share corners with three equivalent O(4)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(2)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second O site, O(2) is bonded to one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Li3Fe3 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Fe(4), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Fe6 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(4) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Fe(3), and two 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,  an edgeedge with one O(2)Fe6 octahedra,  an edgeedge with one O(4)Li3Fe3 octahedra, edges with two equivalent O(1)Fe6 octahedra, edges with two equivalent O(3)Li3Fe3 octahedra, edges with two equivalent O(5)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two 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,  an edgeedge with one O(1)Fe6 octahedra,  an edgeedge with one O(3)Li3Fe3 octahedra, edges with two equivalent O(2)Fe6 octahedra, edges with two equivalent O(4)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, and edges with four equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.045
_cell_length_b   3.059
_cell_length_c   7.403
_cell_angle_alpha   89.032
_cell_angle_beta   89.999
_cell_angle_gamma   60.170
_symmetry_Int_Tables_number   1
_cell_volume   59.815
_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  0.335  0.329  0.181  1.0
  Fe  Fe1  1  0.664  0.671  0.819  1.0
  Li  Li2  1  0.001  0.999  0.500  1.0
  O  O3  1  0.999  1.000  0.000  1.0
  O  O4  1  0.340  0.321  0.680  1.0
  O  O5  1  0.661  0.680  0.320  1.0
[/CIF]
.