The material described by LiFe2O2F3 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Fe(2)O3F tetrahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)O3F tetrahedra, and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form FeO3F tetrahedra that share corners with four equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, and corners with two equivalent Fe(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFe2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.176
_cell_length_b   8.165
_cell_length_c   8.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.029
_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  0.396  0.172  1.0
  Li  Li1  1  0.000  0.604  0.672  1.0
  Fe  Fe2  1  0.500  0.758  0.992  1.0
  Fe  Fe3  1  0.000  0.899  0.330  1.0
  Fe  Fe4  1  0.000  0.101  0.830  1.0
  Fe  Fe5  1  0.500  0.242  0.492  1.0
  O  O6  1  0.500  0.866  0.209  1.0
  O  O7  1  0.000  0.885  0.917  1.0
  O  O8  1  0.000  0.115  0.417  1.0
  O  O9  1  0.500  0.134  0.709  1.0
  F  F10  1  0.000  0.755  0.503  1.0
  F  F11  1  0.000  0.245  0.003  1.0
  F  F12  1  0.500  0.380  0.299  1.0
  F  F13  1  0.000  0.387  0.578  1.0
  F  F14  1  0.000  0.613  0.078  1.0
  F  F15  1  0.500  0.620  0.799  1.0
[/CIF]
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The material described by LiFe2O2F3 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Fe(2)O3F tetrahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)O3F tetrahedra, and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form FeO3F tetrahedra that share corners with four equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, and corners with two equivalent Fe(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFe2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.176
_cell_length_b   8.165
_cell_length_c   8.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.029
_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  0.396  0.172  1.0
  Li  Li1  1  0.000  0.604  0.672  1.0
  Fe  Fe2  1  0.500  0.758  0.992  1.0
  Fe  Fe3  1  0.000  0.899  0.330  1.0
  Fe  Fe4  1  0.000  0.101  0.830  1.0
  Fe  Fe5  1  0.500  0.242  0.492  1.0
  O  O6  1  0.500  0.866  0.209  1.0
  O  O7  1  0.000  0.885  0.917  1.0
  O  O8  1  0.000  0.115  0.417  1.0
  O  O9  1  0.500  0.134  0.709  1.0
  F  F10  1  0.000  0.755  0.503  1.0
  F  F11  1  0.000  0.245  0.003  1.0
  F  F12  1  0.500  0.380  0.299  1.0
  F  F13  1  0.000  0.387  0.578  1.0
  F  F14  1  0.000  0.613  0.078  1.0
  F  F15  1  0.500  0.620  0.799  1.0
[/CIF]
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