The compound described by Fe2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-73°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of distorted corner, face, and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing FFe4 trigonal pyramids. In the second F site, F(2) is bonded to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FFe4 trigonal pyramids. In the third F site, F(3) is bonded to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FFe4 tetrahedra. is represented by the CIF file [CIF]
data_Fe2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.486
_cell_length_c   14.280
_cell_angle_alpha   89.984
_cell_angle_beta   89.984
_cell_angle_gamma   58.501
_symmetry_Int_Tables_number   1
_cell_volume   366.394
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.998  0.014  0.647  1.0
  Fe  Fe1  1  0.014  0.998  0.147  1.0
  Fe  Fe2  1  0.634  0.649  0.812  1.0
  Fe  Fe3  1  0.651  0.646  0.522  1.0
  Fe  Fe4  1  0.649  0.634  0.312  1.0
  Fe  Fe5  1  0.646  0.651  0.022  1.0
  Fe  Fe6  1  0.354  0.349  0.978  1.0
  Fe  Fe7  1  0.351  0.366  0.688  1.0
  Fe  Fe8  1  0.349  0.354  0.478  1.0
  Fe  Fe9  1  0.366  0.351  0.188  1.0
  Fe  Fe10  1  0.986  0.002  0.853  1.0
  Fe  Fe11  1  0.002  0.986  0.353  1.0
  O  O12  1  0.678  0.352  0.915  1.0
  O  O13  1  0.352  0.678  0.415  1.0
  O  O14  1  0.648  0.322  0.585  1.0
  O  O15  1  0.322  0.648  0.085  1.0
  O  O16  1  0.267  0.733  0.750  1.0
  O  O17  1  0.733  0.267  0.250  1.0
  F  F18  1  0.017  0.321  0.749  1.0
  F  F19  1  0.321  0.017  0.249  1.0
  F  F20  1  0.357  0.985  0.918  1.0
  F  F21  1  0.985  0.357  0.418  1.0
  F  F22  1  0.337  0.051  0.583  1.0
  F  F23  1  0.051  0.337  0.083  1.0
  F  F24  1  0.949  0.663  0.917  1.0
  F  F25  1  0.663  0.949  0.417  1.0
  F  F26  1  0.015  0.643  0.582  1.0
  F  F27  1  0.643  0.015  0.082  1.0
  F  F28  1  0.679  0.983  0.751  1.0
  F  F29  1  0.983  0.679  0.251  1.0
[/CIF]
.
The compound described by Fe2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-73°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of distorted corner, face, and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing FFe4 trigonal pyramids. In the second F site, F(2) is bonded to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FFe4 trigonal pyramids. In the third F site, F(3) is bonded to one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FFe4 tetrahedra. is represented by the CIF file [CIF]
data_Fe2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.486
_cell_length_c   14.280
_cell_angle_alpha   89.984
_cell_angle_beta   89.984
_cell_angle_gamma   58.501
_symmetry_Int_Tables_number   1
_cell_volume   366.394
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.998  0.014  0.647  1.0
  Fe  Fe1  1  0.014  0.998  0.147  1.0
  Fe  Fe2  1  0.634  0.649  0.812  1.0
  Fe  Fe3  1  0.651  0.646  0.522  1.0
  Fe  Fe4  1  0.649  0.634  0.312  1.0
  Fe  Fe5  1  0.646  0.651  0.022  1.0
  Fe  Fe6  1  0.354  0.349  0.978  1.0
  Fe  Fe7  1  0.351  0.366  0.688  1.0
  Fe  Fe8  1  0.349  0.354  0.478  1.0
  Fe  Fe9  1  0.366  0.351  0.188  1.0
  Fe  Fe10  1  0.986  0.002  0.853  1.0
  Fe  Fe11  1  0.002  0.986  0.353  1.0
  O  O12  1  0.678  0.352  0.915  1.0
  O  O13  1  0.352  0.678  0.415  1.0
  O  O14  1  0.648  0.322  0.585  1.0
  O  O15  1  0.322  0.648  0.085  1.0
  O  O16  1  0.267  0.733  0.750  1.0
  O  O17  1  0.733  0.267  0.250  1.0
  F  F18  1  0.017  0.321  0.749  1.0
  F  F19  1  0.321  0.017  0.249  1.0
  F  F20  1  0.357  0.985  0.918  1.0
  F  F21  1  0.985  0.357  0.418  1.0
  F  F22  1  0.337  0.051  0.583  1.0
  F  F23  1  0.051  0.337  0.083  1.0
  F  F24  1  0.949  0.663  0.917  1.0
  F  F25  1  0.663  0.949  0.417  1.0
  F  F26  1  0.015  0.643  0.582  1.0
  F  F27  1  0.643  0.015  0.082  1.0
  F  F28  1  0.679  0.983  0.751  1.0
  F  F29  1  0.983  0.679  0.251  1.0
[/CIF]
.