The compound described by Fe5(O4F)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(1), one O(2), one O(3), one O(6), one O(8), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(5)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), two equivalent O(8), and one F(2) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), one O(7), one O(9), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth Fe site, Fe(6) is bonded to one O(9), two equivalent O(5), two equivalent O(7), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe5(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.073
_cell_length_b   4.647
_cell_length_c   4.650
_cell_angle_alpha   88.399
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.577
_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  0.195  0.990  0.996  1.0
  Fe  Fe1  1  0.000  0.014  0.976  1.0
  Fe  Fe2  1  0.805  0.990  0.996  1.0
  Fe  Fe3  1  0.601  0.999  0.001  1.0
  Fe  Fe4  1  0.399  0.999  0.001  1.0
  Fe  Fe5  1  0.104  0.490  0.502  1.0
  Fe  Fe6  1  0.699  0.523  0.526  1.0
  Fe  Fe7  1  0.896  0.490  0.502  1.0
  Fe  Fe8  1  0.500  0.474  0.475  1.0
  Fe  Fe9  1  0.301  0.523  0.526  1.0
  O  O10  1  0.096  0.806  0.798  1.0
  O  O11  1  0.904  0.806  0.798  1.0
  O  O12  1  0.701  0.817  0.822  1.0
  O  O13  1  0.299  0.817  0.822  1.0
  O  O14  1  0.204  0.308  0.703  1.0
  O  O15  1  0.000  0.313  0.674  1.0
  O  O16  1  0.796  0.308  0.703  1.0
  O  O17  1  0.600  0.306  0.693  1.0
  O  O18  1  0.400  0.306  0.693  1.0
  O  O19  1  0.202  0.695  0.313  1.0
  O  O20  1  0.798  0.695  0.313  1.0
  O  O21  1  0.600  0.691  0.309  1.0
  O  O22  1  0.400  0.691  0.309  1.0
  O  O23  1  0.098  0.190  0.185  1.0
  O  O24  1  0.902  0.190  0.185  1.0
  O  O25  1  0.500  0.176  0.178  1.0
  F  F26  1  0.500  0.794  0.795  1.0
  F  F27  1  0.000  0.696  0.292  1.0
  F  F28  1  0.700  0.203  0.208  1.0
  F  F29  1  0.300  0.203  0.208  1.0
[/CIF]
.
The compound described by Fe5(O4F)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(1), one O(2), one O(3), one O(6), one O(8), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(5)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), two equivalent O(8), and one F(2) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), one O(7), one O(9), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O5F octahedra, corners with four equivalent Fe(6)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one F(3) atom to form FeO5F octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth Fe site, Fe(6) is bonded to one O(9), two equivalent O(5), two equivalent O(7), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe5(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.073
_cell_length_b   4.647
_cell_length_c   4.650
_cell_angle_alpha   88.399
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.577
_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  0.195  0.990  0.996  1.0
  Fe  Fe1  1  0.000  0.014  0.976  1.0
  Fe  Fe2  1  0.805  0.990  0.996  1.0
  Fe  Fe3  1  0.601  0.999  0.001  1.0
  Fe  Fe4  1  0.399  0.999  0.001  1.0
  Fe  Fe5  1  0.104  0.490  0.502  1.0
  Fe  Fe6  1  0.699  0.523  0.526  1.0
  Fe  Fe7  1  0.896  0.490  0.502  1.0
  Fe  Fe8  1  0.500  0.474  0.475  1.0
  Fe  Fe9  1  0.301  0.523  0.526  1.0
  O  O10  1  0.096  0.806  0.798  1.0
  O  O11  1  0.904  0.806  0.798  1.0
  O  O12  1  0.701  0.817  0.822  1.0
  O  O13  1  0.299  0.817  0.822  1.0
  O  O14  1  0.204  0.308  0.703  1.0
  O  O15  1  0.000  0.313  0.674  1.0
  O  O16  1  0.796  0.308  0.703  1.0
  O  O17  1  0.600  0.306  0.693  1.0
  O  O18  1  0.400  0.306  0.693  1.0
  O  O19  1  0.202  0.695  0.313  1.0
  O  O20  1  0.798  0.695  0.313  1.0
  O  O21  1  0.600  0.691  0.309  1.0
  O  O22  1  0.400  0.691  0.309  1.0
  O  O23  1  0.098  0.190  0.185  1.0
  O  O24  1  0.902  0.190  0.185  1.0
  O  O25  1  0.500  0.176  0.178  1.0
  F  F26  1  0.500  0.794  0.795  1.0
  F  F27  1  0.000  0.696  0.292  1.0
  F  F28  1  0.700  0.203  0.208  1.0
  F  F29  1  0.300  0.203  0.208  1.0
[/CIF]
.