The structure described by Fe2OF3 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the third Fe site, Fe(3) is bonded to one O(2), one F(4), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.266
_cell_length_b   10.266
_cell_length_c   4.877
_cell_angle_alpha   88.291
_cell_angle_beta   88.291
_cell_angle_gamma   34.904
_symmetry_Int_Tables_number   1
_cell_volume   293.978
_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
  Fe  Fe0  1  0.870  0.378  0.500  1.0
  Fe  Fe1  1  0.622  0.130  0.500  1.0
  Fe  Fe2  1  0.130  0.622  0.500  1.0
  Fe  Fe3  1  0.378  0.870  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.240  0.240  0.033  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.760  0.760  0.967  1.0
  O  O8  1  0.579  0.579  0.682  1.0
  O  O9  1  0.833  0.833  0.667  1.0
  O  O10  1  0.421  0.421  0.318  1.0
  O  O11  1  0.167  0.167  0.333  1.0
  F  F12  1  0.948  0.449  0.795  1.0
  F  F13  1  0.449  0.948  0.795  1.0
  F  F14  1  0.704  0.193  0.790  1.0
  F  F15  1  0.193  0.704  0.790  1.0
  F  F16  1  0.074  0.074  0.699  1.0
  F  F17  1  0.322  0.322  0.707  1.0
  F  F18  1  0.926  0.926  0.301  1.0
  F  F19  1  0.678  0.678  0.293  1.0
  F  F20  1  0.551  0.052  0.205  1.0
  F  F21  1  0.296  0.807  0.210  1.0
  F  F22  1  0.052  0.551  0.205  1.0
  F  F23  1  0.807  0.296  0.210  1.0
[/CIF]
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The structure described by Fe2OF3 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the third Fe site, Fe(3) is bonded to one O(2), one F(4), and four equivalent F(1) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)O2F4 octahedra and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.266
_cell_length_b   10.266
_cell_length_c   4.877
_cell_angle_alpha   88.291
_cell_angle_beta   88.291
_cell_angle_gamma   34.904
_symmetry_Int_Tables_number   1
_cell_volume   293.978
_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
  Fe  Fe0  1  0.870  0.378  0.500  1.0
  Fe  Fe1  1  0.622  0.130  0.500  1.0
  Fe  Fe2  1  0.130  0.622  0.500  1.0
  Fe  Fe3  1  0.378  0.870  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.240  0.240  0.033  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.760  0.760  0.967  1.0
  O  O8  1  0.579  0.579  0.682  1.0
  O  O9  1  0.833  0.833  0.667  1.0
  O  O10  1  0.421  0.421  0.318  1.0
  O  O11  1  0.167  0.167  0.333  1.0
  F  F12  1  0.948  0.449  0.795  1.0
  F  F13  1  0.449  0.948  0.795  1.0
  F  F14  1  0.704  0.193  0.790  1.0
  F  F15  1  0.193  0.704  0.790  1.0
  F  F16  1  0.074  0.074  0.699  1.0
  F  F17  1  0.322  0.322  0.707  1.0
  F  F18  1  0.926  0.926  0.301  1.0
  F  F19  1  0.678  0.678  0.293  1.0
  F  F20  1  0.551  0.052  0.205  1.0
  F  F21  1  0.296  0.807  0.210  1.0
  F  F22  1  0.052  0.551  0.205  1.0
  F  F23  1  0.807  0.296  0.210  1.0
[/CIF]
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