The structure described by Fe3OF5 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 two equivalent F(4) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with six equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with five equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the third Fe site, Fe(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Fe(4)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with five equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. There are four 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 distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.784
_cell_length_b   5.784
_cell_length_c   7.501
_cell_angle_alpha   72.939
_cell_angle_beta   72.939
_cell_angle_gamma   72.173
_symmetry_Int_Tables_number   1
_cell_volume   222.602
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.146  0.146  0.849  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.164  0.164  0.327  1.0
  Fe  Fe4  1  0.836  0.836  0.673  1.0
  Fe  Fe5  1  0.854  0.854  0.151  1.0
  O  O6  1  0.066  0.066  0.124  1.0
  O  O7  1  0.934  0.934  0.876  1.0
  F  F8  1  0.464  0.863  0.824  1.0
  F  F9  1  0.798  0.202  0.500  1.0
  F  F10  1  0.743  0.743  0.446  1.0
  F  F11  1  0.383  0.383  0.811  1.0
  F  F12  1  0.617  0.617  0.189  1.0
  F  F13  1  0.257  0.257  0.554  1.0
  F  F14  1  0.202  0.798  0.500  1.0
  F  F15  1  0.863  0.464  0.824  1.0
  F  F16  1  0.536  0.137  0.176  1.0
  F  F17  1  0.137  0.536  0.176  1.0
[/CIF]
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The structure described by Fe3OF5 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 two equivalent F(4) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with six equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with five equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the third Fe site, Fe(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Fe(4)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with five equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. There are four 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 distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.784
_cell_length_b   5.784
_cell_length_c   7.501
_cell_angle_alpha   72.939
_cell_angle_beta   72.939
_cell_angle_gamma   72.173
_symmetry_Int_Tables_number   1
_cell_volume   222.602
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.146  0.146  0.849  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.164  0.164  0.327  1.0
  Fe  Fe4  1  0.836  0.836  0.673  1.0
  Fe  Fe5  1  0.854  0.854  0.151  1.0
  O  O6  1  0.066  0.066  0.124  1.0
  O  O7  1  0.934  0.934  0.876  1.0
  F  F8  1  0.464  0.863  0.824  1.0
  F  F9  1  0.798  0.202  0.500  1.0
  F  F10  1  0.743  0.743  0.446  1.0
  F  F11  1  0.383  0.383  0.811  1.0
  F  F12  1  0.617  0.617  0.189  1.0
  F  F13  1  0.257  0.257  0.554  1.0
  F  F14  1  0.202  0.798  0.500  1.0
  F  F15  1  0.863  0.464  0.824  1.0
  F  F16  1  0.536  0.137  0.176  1.0
  F  F17  1  0.137  0.536  0.176  1.0
[/CIF]
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