The compound described by Fe3O5F 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(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O4F2 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third Fe site, Fe(3) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four 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(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.550
_cell_length_b   5.550
_cell_length_c   7.304
_cell_angle_alpha   70.881
_cell_angle_beta   70.881
_cell_angle_gamma   70.701
_symmetry_Int_Tables_number   1
_cell_volume   194.442
_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  0.670  0.670  0.836  1.0
  Fe  Fe1  1  0.348  0.348  0.671  1.0
  Fe  Fe2  1  0.652  0.652  0.329  1.0
  Fe  Fe3  1  0.330  0.330  0.164  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  0.646  0.030  0.669  1.0
  O  O7  1  0.970  0.354  0.331  1.0
  O  O8  1  0.228  0.228  0.958  1.0
  O  O9  1  0.575  0.575  0.621  1.0
  O  O10  1  0.772  0.772  0.042  1.0
  O  O11  1  0.425  0.425  0.379  1.0
  O  O12  1  0.354  0.970  0.331  1.0
  O  O13  1  0.030  0.646  0.669  1.0
  O  O14  1  0.695  0.305  0.000  1.0
  O  O15  1  0.305  0.695  0.000  1.0
  F  F16  1  0.894  0.894  0.302  1.0
  F  F17  1  0.106  0.106  0.698  1.0
[/CIF]
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The compound described by Fe3O5F 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(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Fe(4)O4F2 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third Fe site, Fe(3) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four 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(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.550
_cell_length_b   5.550
_cell_length_c   7.304
_cell_angle_alpha   70.881
_cell_angle_beta   70.881
_cell_angle_gamma   70.701
_symmetry_Int_Tables_number   1
_cell_volume   194.442
_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  0.670  0.670  0.836  1.0
  Fe  Fe1  1  0.348  0.348  0.671  1.0
  Fe  Fe2  1  0.652  0.652  0.329  1.0
  Fe  Fe3  1  0.330  0.330  0.164  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  0.646  0.030  0.669  1.0
  O  O7  1  0.970  0.354  0.331  1.0
  O  O8  1  0.228  0.228  0.958  1.0
  O  O9  1  0.575  0.575  0.621  1.0
  O  O10  1  0.772  0.772  0.042  1.0
  O  O11  1  0.425  0.425  0.379  1.0
  O  O12  1  0.354  0.970  0.331  1.0
  O  O13  1  0.030  0.646  0.669  1.0
  O  O14  1  0.695  0.305  0.000  1.0
  O  O15  1  0.305  0.695  0.000  1.0
  F  F16  1  0.894  0.894  0.302  1.0
  F  F17  1  0.106  0.106  0.698  1.0
[/CIF]
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