The material described by Fe5(OF2)4 crystallizes in the orthorhombic F222 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to four equivalent O(1) and two equivalent F(3) atoms. 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 a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. 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 edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_Fe5(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.552
_cell_length_b   8.596
_cell_length_c   5.658
_cell_angle_alpha   81.326
_cell_angle_beta   62.827
_cell_angle_gamma   35.847
_symmetry_Int_Tables_number   1
_cell_volume   219.546
_cell_formula_units_Z   1
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  0.750  0.750  0.750  1.0
  Fe  Fe1  1  0.087  0.087  0.413  1.0
  Fe  Fe2  1  0.659  0.659  0.341  1.0
  Fe  Fe3  1  0.413  0.413  0.087  1.0
  Fe  Fe4  1  0.341  0.341  0.659  1.0
  O  O5  1  0.541  0.120  0.858  1.0
  O  O6  1  0.481  0.858  0.120  1.0
  O  O7  1  0.858  0.481  0.541  1.0
  O  O8  1  0.120  0.541  0.481  1.0
  F  F9  1  0.249  0.751  0.249  1.0
  F  F10  1  0.896  0.272  0.202  1.0
  F  F11  1  0.523  0.977  0.523  1.0
  F  F12  1  0.272  0.896  0.630  1.0
  F  F13  1  0.751  0.249  0.751  1.0
  F  F14  1  0.630  0.202  0.272  1.0
  F  F15  1  0.202  0.630  0.896  1.0
  F  F16  1  0.977  0.523  0.977  1.0
[/CIF]
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The material described by Fe5(OF2)4 crystallizes in the orthorhombic F222 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to four equivalent O(1) and two equivalent F(3) atoms. 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 a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. 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 edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Fe(1) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_Fe5(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.552
_cell_length_b   8.596
_cell_length_c   5.658
_cell_angle_alpha   81.326
_cell_angle_beta   62.827
_cell_angle_gamma   35.847
_symmetry_Int_Tables_number   1
_cell_volume   219.546
_cell_formula_units_Z   1
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  0.750  0.750  0.750  1.0
  Fe  Fe1  1  0.087  0.087  0.413  1.0
  Fe  Fe2  1  0.659  0.659  0.341  1.0
  Fe  Fe3  1  0.413  0.413  0.087  1.0
  Fe  Fe4  1  0.341  0.341  0.659  1.0
  O  O5  1  0.541  0.120  0.858  1.0
  O  O6  1  0.481  0.858  0.120  1.0
  O  O7  1  0.858  0.481  0.541  1.0
  O  O8  1  0.120  0.541  0.481  1.0
  F  F9  1  0.249  0.751  0.249  1.0
  F  F10  1  0.896  0.272  0.202  1.0
  F  F11  1  0.523  0.977  0.523  1.0
  F  F12  1  0.272  0.896  0.630  1.0
  F  F13  1  0.751  0.249  0.751  1.0
  F  F14  1  0.630  0.202  0.272  1.0
  F  F15  1  0.202  0.630  0.896  1.0
  F  F16  1  0.977  0.523  0.977  1.0
[/CIF]
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