The material structure described by LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Fe(2)O2F4 octahedra. 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 eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Fe(1)O4F2 octahedra. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   6.652
_cell_length_c   5.280
_cell_angle_alpha   83.505
_cell_angle_beta   83.505
_cell_angle_gamma   84.742
_symmetry_Int_Tables_number   1
_cell_volume   229.944
_cell_formula_units_Z   4
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  0.780  0.603  0.677  1.0
  Li  Li1  1  0.603  0.780  0.177  1.0
  Li  Li2  1  0.397  0.220  0.823  1.0
  Li  Li3  1  0.220  0.397  0.323  1.0
  Fe  Fe4  1  0.927  0.073  0.750  1.0
  Fe  Fe5  1  0.258  0.742  0.750  1.0
  Fe  Fe6  1  0.742  0.258  0.250  1.0
  Fe  Fe7  1  0.073  0.927  0.250  1.0
  O  O8  1  0.988  0.804  0.609  1.0
  O  O9  1  0.804  0.988  0.109  1.0
  O  O10  1  0.196  0.012  0.891  1.0
  O  O11  1  0.012  0.196  0.391  1.0
  F  F12  1  0.535  0.713  0.856  1.0
  F  F13  1  0.860  0.360  0.890  1.0
  F  F14  1  0.713  0.535  0.356  1.0
  F  F15  1  0.360  0.860  0.390  1.0
  F  F16  1  0.640  0.140  0.610  1.0
  F  F17  1  0.287  0.465  0.644  1.0
  F  F18  1  0.140  0.640  0.110  1.0
  F  F19  1  0.465  0.287  0.144  1.0
[/CIF]
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The material structure described by LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Fe(2)O2F4 octahedra. 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 eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Fe(1)O4F2 octahedra. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   6.652
_cell_length_c   5.280
_cell_angle_alpha   83.505
_cell_angle_beta   83.505
_cell_angle_gamma   84.742
_symmetry_Int_Tables_number   1
_cell_volume   229.944
_cell_formula_units_Z   4
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  0.780  0.603  0.677  1.0
  Li  Li1  1  0.603  0.780  0.177  1.0
  Li  Li2  1  0.397  0.220  0.823  1.0
  Li  Li3  1  0.220  0.397  0.323  1.0
  Fe  Fe4  1  0.927  0.073  0.750  1.0
  Fe  Fe5  1  0.258  0.742  0.750  1.0
  Fe  Fe6  1  0.742  0.258  0.250  1.0
  Fe  Fe7  1  0.073  0.927  0.250  1.0
  O  O8  1  0.988  0.804  0.609  1.0
  O  O9  1  0.804  0.988  0.109  1.0
  O  O10  1  0.196  0.012  0.891  1.0
  O  O11  1  0.012  0.196  0.391  1.0
  F  F12  1  0.535  0.713  0.856  1.0
  F  F13  1  0.860  0.360  0.890  1.0
  F  F14  1  0.713  0.535  0.356  1.0
  F  F15  1  0.360  0.860  0.390  1.0
  F  F16  1  0.640  0.140  0.610  1.0
  F  F17  1  0.287  0.465  0.644  1.0
  F  F18  1  0.140  0.640  0.110  1.0
  F  F19  1  0.465  0.287  0.144  1.0
[/CIF]
.