The compound described by LiFe2O2F3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(3) atom to form distorted FeO5F octahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Fe(1)O5F octahedra, edges with three equivalent Fe(2)O2F4 octahedra, and edges with three equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-39°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form distorted FeO2F4 octahedra that share  a cornercorner with one Fe(1)O5F octahedra, corners with two equivalent Fe(2)O2F4 octahedra, and edges with three equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-33°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form OFe4 trigonal pyramids that share  a cornercorner with one F(3)LiFe3 tetrahedra,  a cornercorner with one F(2)Li3Fe trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, edges with two equivalent F(3)LiFe3 tetrahedra, and edges with two equivalent O(2)Fe4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one Fe(2) atom to form FLi3Fe trigonal pyramids that share  a cornercorner with one F(3)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids, edges with two equivalent F(3)LiFe3 tetrahedra, and edges with two equivalent F(2)Li3Fe trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted FLiFe3 tetrahedra that share corners with two equivalent F(3)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid,  a cornercorner with one F(2)Li3Fe trigonal pyramid, edges with two equivalent O(2)Fe4 trigonal pyramids, and edges with two equivalent F(2)Li3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.379
_cell_length_b   5.379
_cell_length_c   10.215
_cell_angle_alpha   89.230
_cell_angle_beta   89.230
_cell_angle_gamma   41.920
_symmetry_Int_Tables_number   1
_cell_volume   197.473
_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  0.869  0.869  0.057  1.0
  Li  Li1  1  0.131  0.131  0.943  1.0
  Fe  Fe2  1  0.863  0.863  0.452  1.0
  Fe  Fe3  1  0.815  0.815  0.749  1.0
  Fe  Fe4  1  0.185  0.185  0.251  1.0
  Fe  Fe5  1  0.137  0.137  0.548  1.0
  O  O6  1  0.957  0.957  0.620  1.0
  O  O7  1  0.304  0.304  0.418  1.0
  O  O8  1  0.696  0.696  0.582  1.0
  O  O9  1  0.043  0.043  0.380  1.0
  F  F10  1  0.949  0.949  0.883  1.0
  F  F11  1  0.309  0.309  0.096  1.0
  F  F12  1  0.741  0.741  0.254  1.0
  F  F13  1  0.259  0.259  0.746  1.0
  F  F14  1  0.691  0.691  0.904  1.0
  F  F15  1  0.051  0.051  0.117  1.0
[/CIF]
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The compound described by LiFe2O2F3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(3) atom to form distorted FeO5F octahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Fe(1)O5F octahedra, edges with three equivalent Fe(2)O2F4 octahedra, and edges with three equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-39°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form distorted FeO2F4 octahedra that share  a cornercorner with one Fe(1)O5F octahedra, corners with two equivalent Fe(2)O2F4 octahedra, and edges with three equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-33°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form OFe4 trigonal pyramids that share  a cornercorner with one F(3)LiFe3 tetrahedra,  a cornercorner with one F(2)Li3Fe trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, edges with two equivalent F(3)LiFe3 tetrahedra, and edges with two equivalent O(2)Fe4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one Fe(2) atom to form FLi3Fe trigonal pyramids that share  a cornercorner with one F(3)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid, corners with two equivalent F(2)Li3Fe trigonal pyramids, edges with two equivalent F(3)LiFe3 tetrahedra, and edges with two equivalent F(2)Li3Fe trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted FLiFe3 tetrahedra that share corners with two equivalent F(3)LiFe3 tetrahedra,  a cornercorner with one O(2)Fe4 trigonal pyramid,  a cornercorner with one F(2)Li3Fe trigonal pyramid, edges with two equivalent O(2)Fe4 trigonal pyramids, and edges with two equivalent F(2)Li3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.379
_cell_length_b   5.379
_cell_length_c   10.215
_cell_angle_alpha   89.230
_cell_angle_beta   89.230
_cell_angle_gamma   41.920
_symmetry_Int_Tables_number   1
_cell_volume   197.473
_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  0.869  0.869  0.057  1.0
  Li  Li1  1  0.131  0.131  0.943  1.0
  Fe  Fe2  1  0.863  0.863  0.452  1.0
  Fe  Fe3  1  0.815  0.815  0.749  1.0
  Fe  Fe4  1  0.185  0.185  0.251  1.0
  Fe  Fe5  1  0.137  0.137  0.548  1.0
  O  O6  1  0.957  0.957  0.620  1.0
  O  O7  1  0.304  0.304  0.418  1.0
  O  O8  1  0.696  0.696  0.582  1.0
  O  O9  1  0.043  0.043  0.380  1.0
  F  F10  1  0.949  0.949  0.883  1.0
  F  F11  1  0.309  0.309  0.096  1.0
  F  F12  1  0.741  0.741  0.254  1.0
  F  F13  1  0.259  0.259  0.746  1.0
  F  F14  1  0.691  0.691  0.904  1.0
  F  F15  1  0.051  0.051  0.117  1.0
[/CIF]
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