The crystal structure described by Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(4), one F(6), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-67°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(5), and two equivalent F(8) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), one F(1), one F(7), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(4), one F(6), one F(8), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-67°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(2), one F(3), one F(4), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are nine inequivalent F sites. In the first F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the second F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the fourth F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fifth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the seventh F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the eighth F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the ninth F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_Fe5(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.815
_cell_length_b   4.815
_cell_length_c   16.028
_cell_angle_alpha   89.770
_cell_angle_beta   89.770
_cell_angle_gamma   89.461
_symmetry_Int_Tables_number   1
_cell_volume   371.609
_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
  Fe  Fe0  1  0.971  0.972  0.399  1.0
  Fe  Fe1  1  0.028  0.029  0.601  1.0
  Fe  Fe2  1  0.984  0.997  0.808  1.0
  Fe  Fe3  1  0.964  0.036  0.000  1.0
  Fe  Fe4  1  0.003  0.016  0.192  1.0
  Fe  Fe5  1  0.499  0.501  0.500  1.0
  Fe  Fe6  1  0.515  0.485  0.901  1.0
  Fe  Fe7  1  0.485  0.489  0.693  1.0
  Fe  Fe8  1  0.515  0.485  0.099  1.0
  Fe  Fe9  1  0.511  0.515  0.307  1.0
  O  O10  1  0.811  0.196  0.902  1.0
  O  O11  1  0.804  0.189  0.098  1.0
  O  O12  1  0.323  0.328  0.596  1.0
  O  O13  1  0.672  0.677  0.404  1.0
  F  F14  1  0.796  0.204  0.500  1.0
  F  F15  1  0.793  0.210  0.698  1.0
  F  F16  1  0.790  0.207  0.302  1.0
  F  F17  1  0.293  0.297  0.402  1.0
  F  F18  1  0.303  0.303  0.787  1.0
  F  F19  1  0.296  0.287  0.000  1.0
  F  F20  1  0.311  0.310  0.217  1.0
  F  F21  1  0.703  0.707  0.598  1.0
  F  F22  1  0.690  0.689  0.783  1.0
  F  F23  1  0.713  0.704  1.000  1.0
  F  F24  1  0.697  0.697  0.213  1.0
  F  F25  1  0.203  0.797  0.500  1.0
  F  F26  1  0.208  0.788  0.904  1.0
  F  F27  1  0.204  0.797  0.701  1.0
  F  F28  1  0.203  0.796  0.299  1.0
  F  F29  1  0.212  0.792  0.096  1.0
[/CIF]
.
The crystal structure described by Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(4)O2F4 octahedra, corners with four equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(4), one F(6), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(5)OF5 octahedra, corners with four equivalent Fe(6)OF5 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-67°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent F(5), and two equivalent F(8) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), one F(1), one F(7), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(4), one F(6), one F(8), and two equivalent F(5) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)OF5 octahedra, and  an edgeedge with one Fe(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-67°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(2), one F(3), one F(4), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are nine inequivalent F sites. In the first F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the second F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the fourth F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fifth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the seventh F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the eighth F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the ninth F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_Fe5(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.815
_cell_length_b   4.815
_cell_length_c   16.028
_cell_angle_alpha   89.770
_cell_angle_beta   89.770
_cell_angle_gamma   89.461
_symmetry_Int_Tables_number   1
_cell_volume   371.609
_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
  Fe  Fe0  1  0.971  0.972  0.399  1.0
  Fe  Fe1  1  0.028  0.029  0.601  1.0
  Fe  Fe2  1  0.984  0.997  0.808  1.0
  Fe  Fe3  1  0.964  0.036  0.000  1.0
  Fe  Fe4  1  0.003  0.016  0.192  1.0
  Fe  Fe5  1  0.499  0.501  0.500  1.0
  Fe  Fe6  1  0.515  0.485  0.901  1.0
  Fe  Fe7  1  0.485  0.489  0.693  1.0
  Fe  Fe8  1  0.515  0.485  0.099  1.0
  Fe  Fe9  1  0.511  0.515  0.307  1.0
  O  O10  1  0.811  0.196  0.902  1.0
  O  O11  1  0.804  0.189  0.098  1.0
  O  O12  1  0.323  0.328  0.596  1.0
  O  O13  1  0.672  0.677  0.404  1.0
  F  F14  1  0.796  0.204  0.500  1.0
  F  F15  1  0.793  0.210  0.698  1.0
  F  F16  1  0.790  0.207  0.302  1.0
  F  F17  1  0.293  0.297  0.402  1.0
  F  F18  1  0.303  0.303  0.787  1.0
  F  F19  1  0.296  0.287  0.000  1.0
  F  F20  1  0.311  0.310  0.217  1.0
  F  F21  1  0.703  0.707  0.598  1.0
  F  F22  1  0.690  0.689  0.783  1.0
  F  F23  1  0.713  0.704  1.000  1.0
  F  F24  1  0.697  0.697  0.213  1.0
  F  F25  1  0.203  0.797  0.500  1.0
  F  F26  1  0.208  0.788  0.904  1.0
  F  F27  1  0.204  0.797  0.701  1.0
  F  F28  1  0.203  0.796  0.299  1.0
  F  F29  1  0.212  0.792  0.096  1.0
[/CIF]
.