The material described by Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(4)O2F4 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(2), one F(5), 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(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the third Fe site, Fe(3) 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 a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one F(1), one F(3), one F(5), and one F(7) atom to form FeO2F4 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(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(8), two equivalent F(4), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(2), one F(4), one F(5), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)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 47-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. is represented by the CIF card [CIF]
data_Fe5(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.789
_cell_length_b   4.789
_cell_length_c   16.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.708
_symmetry_Int_Tables_number   1
_cell_volume   370.352
_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  0.956  0.958  0.000  1.0
  Fe  Fe1  1  0.028  0.026  0.201  1.0
  Fe  Fe2  1  0.004  0.989  0.405  1.0
  Fe  Fe3  1  0.004  0.989  0.595  1.0
  Fe  Fe4  1  0.028  0.026  0.799  1.0
  Fe  Fe5  1  0.496  0.497  0.099  1.0
  Fe  Fe6  1  0.472  0.525  0.500  1.0
  Fe  Fe7  1  0.496  0.489  0.294  1.0
  Fe  Fe8  1  0.496  0.489  0.706  1.0
  Fe  Fe9  1  0.496  0.497  0.901  1.0
  O  O10  1  0.208  0.797  0.500  1.0
  O  O11  1  0.320  0.319  0.187  1.0
  O  O12  1  0.320  0.319  0.813  1.0
  O  O13  1  0.679  0.680  0.000  1.0
  F  F14  1  0.194  0.801  0.089  1.0
  F  F15  1  0.203  0.797  0.299  1.0
  F  F16  1  0.203  0.797  0.701  1.0
  F  F17  1  0.194  0.801  0.911  1.0
  F  F18  1  0.287  0.289  0.000  1.0
  F  F19  1  0.306  0.304  0.403  1.0
  F  F20  1  0.306  0.304  0.597  1.0
  F  F21  1  0.716  0.715  0.187  1.0
  F  F22  1  0.691  0.688  0.401  1.0
  F  F23  1  0.691  0.688  0.599  1.0
  F  F24  1  0.716  0.715  0.813  1.0
  F  F25  1  0.801  0.195  0.090  1.0
  F  F26  1  0.780  0.221  0.500  1.0
  F  F27  1  0.804  0.196  0.302  1.0
  F  F28  1  0.801  0.195  0.910  1.0
  F  F29  1  0.804  0.196  0.698  1.0
[/CIF]
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The material described by Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(4)O2F4 octahedra and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(2), one F(5), 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(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the third Fe site, Fe(3) 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 a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one F(1), one F(3), one F(5), and one F(7) atom to form FeO2F4 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(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(8), two equivalent F(4), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(2), one F(4), one F(5), one F(6), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with four equivalent Fe(3)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 47-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. is represented by the CIF card [CIF]
data_Fe5(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.789
_cell_length_b   4.789
_cell_length_c   16.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.708
_symmetry_Int_Tables_number   1
_cell_volume   370.352
_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  0.956  0.958  0.000  1.0
  Fe  Fe1  1  0.028  0.026  0.201  1.0
  Fe  Fe2  1  0.004  0.989  0.405  1.0
  Fe  Fe3  1  0.004  0.989  0.595  1.0
  Fe  Fe4  1  0.028  0.026  0.799  1.0
  Fe  Fe5  1  0.496  0.497  0.099  1.0
  Fe  Fe6  1  0.472  0.525  0.500  1.0
  Fe  Fe7  1  0.496  0.489  0.294  1.0
  Fe  Fe8  1  0.496  0.489  0.706  1.0
  Fe  Fe9  1  0.496  0.497  0.901  1.0
  O  O10  1  0.208  0.797  0.500  1.0
  O  O11  1  0.320  0.319  0.187  1.0
  O  O12  1  0.320  0.319  0.813  1.0
  O  O13  1  0.679  0.680  0.000  1.0
  F  F14  1  0.194  0.801  0.089  1.0
  F  F15  1  0.203  0.797  0.299  1.0
  F  F16  1  0.203  0.797  0.701  1.0
  F  F17  1  0.194  0.801  0.911  1.0
  F  F18  1  0.287  0.289  0.000  1.0
  F  F19  1  0.306  0.304  0.403  1.0
  F  F20  1  0.306  0.304  0.597  1.0
  F  F21  1  0.716  0.715  0.187  1.0
  F  F22  1  0.691  0.688  0.401  1.0
  F  F23  1  0.691  0.688  0.599  1.0
  F  F24  1  0.716  0.715  0.813  1.0
  F  F25  1  0.801  0.195  0.090  1.0
  F  F26  1  0.780  0.221  0.500  1.0
  F  F27  1  0.804  0.196  0.302  1.0
  F  F28  1  0.801  0.195  0.910  1.0
  F  F29  1  0.804  0.196  0.698  1.0
[/CIF]
.