The compound described by Fe3(OF2)2 is Hydrophilite-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), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(4)O2F4 octahedra, corners with five equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with five equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the third Fe site, Fe(3) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with six equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.721
_cell_length_b   5.721
_cell_length_c   7.243
_cell_angle_alpha   72.877
_cell_angle_beta   72.877
_cell_angle_gamma   75.942
_symmetry_Int_Tables_number   1
_cell_volume   213.350
_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  0.668  0.668  0.838  1.0
  Fe  Fe1  1  0.353  0.353  0.672  1.0
  Fe  Fe2  1  0.647  0.647  0.328  1.0
  Fe  Fe3  1  0.332  0.332  0.162  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.227  0.227  0.964  1.0
  O  O7  1  0.576  0.576  0.626  1.0
  O  O8  1  0.773  0.773  0.036  1.0
  O  O9  1  0.424  0.424  0.374  1.0
  F  F10  1  0.630  0.038  0.671  1.0
  F  F11  1  0.962  0.370  0.329  1.0
  F  F12  1  0.895  0.895  0.300  1.0
  F  F13  1  0.105  0.105  0.700  1.0
  F  F14  1  0.370  0.962  0.329  1.0
  F  F15  1  0.038  0.630  0.671  1.0
  F  F16  1  0.707  0.293  0.000  1.0
  F  F17  1  0.293  0.707  0.000  1.0
[/CIF]
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The compound described by Fe3(OF2)2 is Hydrophilite-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), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(4)O2F4 octahedra, corners with five equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with five equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the third Fe site, Fe(3) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with six equivalent Fe(2)O3F3 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with six equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.721
_cell_length_b   5.721
_cell_length_c   7.243
_cell_angle_alpha   72.877
_cell_angle_beta   72.877
_cell_angle_gamma   75.942
_symmetry_Int_Tables_number   1
_cell_volume   213.350
_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  0.668  0.668  0.838  1.0
  Fe  Fe1  1  0.353  0.353  0.672  1.0
  Fe  Fe2  1  0.647  0.647  0.328  1.0
  Fe  Fe3  1  0.332  0.332  0.162  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.227  0.227  0.964  1.0
  O  O7  1  0.576  0.576  0.626  1.0
  O  O8  1  0.773  0.773  0.036  1.0
  O  O9  1  0.424  0.424  0.374  1.0
  F  F10  1  0.630  0.038  0.671  1.0
  F  F11  1  0.962  0.370  0.329  1.0
  F  F12  1  0.895  0.895  0.300  1.0
  F  F13  1  0.105  0.105  0.700  1.0
  F  F14  1  0.370  0.962  0.329  1.0
  F  F15  1  0.038  0.630  0.671  1.0
  F  F16  1  0.707  0.293  0.000  1.0
  F  F17  1  0.293  0.707  0.000  1.0
[/CIF]
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