The material described by LiFe2O2F3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with six equivalent Fe(1)O3F3 octahedra, and edges with four equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. Fe(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and  a faceface with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 trigonal pyramids that share  a cornercorner with one F(2)Li2Fe2 trigonal pyramid, corners with three equivalent O(1)LiFe3 trigonal pyramids, edges with two equivalent O(1)LiFe3 trigonal pyramids, and edges with two equivalent F(2)Li2Fe2 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent O(1)LiFe3 trigonal pyramids, corners with two equivalent F(2)Li2Fe2 trigonal pyramids, and edges with four equivalent O(1)LiFe3 trigonal pyramids. is represented by the CIF file [CIF]
data_LiFe2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   5.627
_cell_length_c   7.041
_cell_angle_alpha   70.096
_cell_angle_beta   70.096
_cell_angle_gamma   54.786
_symmetry_Int_Tables_number   1
_cell_volume   168.231
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.377  0.396  0.700  1.0
  Fe  Fe3  1  0.396  0.377  0.200  1.0
  Fe  Fe4  1  0.604  0.623  0.800  1.0
  Fe  Fe5  1  0.623  0.604  0.300  1.0
  O  O6  1  0.280  0.559  0.937  1.0
  O  O7  1  0.559  0.280  0.437  1.0
  O  O8  1  0.441  0.720  0.563  1.0
  O  O9  1  0.720  0.441  0.063  1.0
  F  F10  1  0.954  0.649  0.659  1.0
  F  F11  1  0.351  0.046  0.841  1.0
  F  F12  1  0.649  0.954  0.159  1.0
  F  F13  1  0.046  0.351  0.341  1.0
  F  F14  1  0.795  0.205  0.750  1.0
  F  F15  1  0.205  0.795  0.250  1.0
[/CIF]
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The material described by LiFe2O2F3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with six equivalent Fe(1)O3F3 octahedra, and edges with four equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. Fe(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and  a faceface with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 trigonal pyramids that share  a cornercorner with one F(2)Li2Fe2 trigonal pyramid, corners with three equivalent O(1)LiFe3 trigonal pyramids, edges with two equivalent O(1)LiFe3 trigonal pyramids, and edges with two equivalent F(2)Li2Fe2 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent O(1)LiFe3 trigonal pyramids, corners with two equivalent F(2)Li2Fe2 trigonal pyramids, and edges with four equivalent O(1)LiFe3 trigonal pyramids. is represented by the CIF file [CIF]
data_LiFe2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   5.627
_cell_length_c   7.041
_cell_angle_alpha   70.096
_cell_angle_beta   70.096
_cell_angle_gamma   54.786
_symmetry_Int_Tables_number   1
_cell_volume   168.231
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.377  0.396  0.700  1.0
  Fe  Fe3  1  0.396  0.377  0.200  1.0
  Fe  Fe4  1  0.604  0.623  0.800  1.0
  Fe  Fe5  1  0.623  0.604  0.300  1.0
  O  O6  1  0.280  0.559  0.937  1.0
  O  O7  1  0.559  0.280  0.437  1.0
  O  O8  1  0.441  0.720  0.563  1.0
  O  O9  1  0.720  0.441  0.063  1.0
  F  F10  1  0.954  0.649  0.659  1.0
  F  F11  1  0.351  0.046  0.841  1.0
  F  F12  1  0.649  0.954  0.159  1.0
  F  F13  1  0.046  0.351  0.341  1.0
  F  F14  1  0.795  0.205  0.750  1.0
  F  F15  1  0.205  0.795  0.250  1.0
[/CIF]
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