The crystal structure described by LiFe2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Fe(1)OF3 trigonal pyramids, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent Fe(2)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)OF3 trigonal pyramids, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Fe(2)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form distorted FeOF3 trigonal pyramids that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(1)O2F4 octahedra, and corners with six equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-67°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Fe(1)OF3 trigonal pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. O(1) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.943
_cell_length_c   6.087
_cell_angle_alpha   63.457
_cell_angle_beta   63.457
_cell_angle_gamma   64.725
_symmetry_Int_Tables_number   1
_cell_volume   164.954
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.894  0.894  0.441  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.106  0.106  0.559  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.744  0.744  0.805  1.0
  O  O7  1  0.256  0.256  0.195  1.0
  F  F8  1  0.279  0.732  0.743  1.0
  F  F9  1  0.752  0.752  0.262  1.0
  F  F10  1  0.732  0.279  0.743  1.0
  F  F11  1  0.268  0.721  0.257  1.0
  F  F12  1  0.721  0.268  0.257  1.0
  F  F13  1  0.248  0.248  0.738  1.0
[/CIF]
.
The crystal structure described by LiFe2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Fe(1)OF3 trigonal pyramids, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent Fe(2)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)OF3 trigonal pyramids, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Fe(2)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form distorted FeOF3 trigonal pyramids that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(1)O2F4 octahedra, and corners with six equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-67°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Fe(1)OF3 trigonal pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. O(1) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.943
_cell_length_c   6.087
_cell_angle_alpha   63.457
_cell_angle_beta   63.457
_cell_angle_gamma   64.725
_symmetry_Int_Tables_number   1
_cell_volume   164.954
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.894  0.894  0.441  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.106  0.106  0.559  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.744  0.744  0.805  1.0
  O  O7  1  0.256  0.256  0.195  1.0
  F  F8  1  0.279  0.732  0.743  1.0
  F  F9  1  0.752  0.752  0.262  1.0
  F  F10  1  0.732  0.279  0.743  1.0
  F  F11  1  0.268  0.721  0.257  1.0
  F  F12  1  0.721  0.268  0.257  1.0
  F  F13  1  0.248  0.248  0.738  1.0
[/CIF]
.