The structure described by LiFe2O2F3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. Fe(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted 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   5.324
_cell_length_b   5.324
_cell_length_c   10.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.763
_symmetry_Int_Tables_number   1
_cell_volume   194.784
_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  0.815  0.185  0.250  1.0
  Li  Li1  1  0.185  0.815  0.750  1.0
  Fe  Fe2  1  0.848  0.152  0.557  1.0
  Fe  Fe3  1  0.848  0.152  0.943  1.0
  Fe  Fe4  1  0.152  0.848  0.057  1.0
  Fe  Fe5  1  0.152  0.848  0.443  1.0
  O  O6  1  0.687  0.313  0.436  1.0
  O  O7  1  0.687  0.313  0.064  1.0
  O  O8  1  0.313  0.687  0.936  1.0
  O  O9  1  0.313  0.687  0.564  1.0
  F  F10  1  0.959  0.041  0.116  1.0
  F  F11  1  0.959  0.041  0.384  1.0
  F  F12  1  0.765  0.235  0.750  1.0
  F  F13  1  0.235  0.765  0.250  1.0
  F  F14  1  0.041  0.959  0.616  1.0
  F  F15  1  0.041  0.959  0.884  1.0
[/CIF]
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The structure described by LiFe2O2F3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. Fe(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted 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   5.324
_cell_length_b   5.324
_cell_length_c   10.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.763
_symmetry_Int_Tables_number   1
_cell_volume   194.784
_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  0.815  0.185  0.250  1.0
  Li  Li1  1  0.185  0.815  0.750  1.0
  Fe  Fe2  1  0.848  0.152  0.557  1.0
  Fe  Fe3  1  0.848  0.152  0.943  1.0
  Fe  Fe4  1  0.152  0.848  0.057  1.0
  Fe  Fe5  1  0.152  0.848  0.443  1.0
  O  O6  1  0.687  0.313  0.436  1.0
  O  O7  1  0.687  0.313  0.064  1.0
  O  O8  1  0.313  0.687  0.936  1.0
  O  O9  1  0.313  0.687  0.564  1.0
  F  F10  1  0.959  0.041  0.116  1.0
  F  F11  1  0.959  0.041  0.384  1.0
  F  F12  1  0.765  0.235  0.750  1.0
  F  F13  1  0.235  0.765  0.250  1.0
  F  F14  1  0.041  0.959  0.616  1.0
  F  F15  1  0.041  0.959  0.884  1.0
[/CIF]
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