The crystal structure 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 two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with five equivalent Fe(4)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 45-54°. In the third Fe site, Fe(3) 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(1)O6 octahedra, corners with six equivalent Fe(4)O5F octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Fe site, Fe(4) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. 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(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a distorted T-shaped 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   5.523
_cell_length_b   5.523
_cell_length_c   7.366
_cell_angle_alpha   70.818
_cell_angle_beta   70.818
_cell_angle_gamma   70.986
_symmetry_Int_Tables_number   1
_cell_volume   194.364
_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  0.168  0.168  0.844  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.158  0.158  0.319  1.0
  Fe  Fe4  1  0.842  0.842  0.681  1.0
  Fe  Fe5  1  0.832  0.832  0.156  1.0
  O  O6  1  0.476  0.862  0.833  1.0
  O  O7  1  0.805  0.195  0.500  1.0
  O  O8  1  0.056  0.056  0.133  1.0
  O  O9  1  0.397  0.397  0.788  1.0
  O  O10  1  0.603  0.603  0.212  1.0
  O  O11  1  0.944  0.944  0.867  1.0
  O  O12  1  0.195  0.805  0.500  1.0
  O  O13  1  0.862  0.476  0.833  1.0
  O  O14  1  0.524  0.138  0.167  1.0
  O  O15  1  0.138  0.524  0.167  1.0
  F  F16  1  0.737  0.737  0.467  1.0
  F  F17  1  0.263  0.263  0.533  1.0
[/CIF]
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The crystal structure 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 two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with six equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with five equivalent Fe(4)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 45-54°. In the third Fe site, Fe(3) 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(1)O6 octahedra, corners with six equivalent Fe(4)O5F octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Fe site, Fe(4) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(3)O4F2 octahedra, corners with five equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. 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(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a distorted T-shaped 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   5.523
_cell_length_b   5.523
_cell_length_c   7.366
_cell_angle_alpha   70.818
_cell_angle_beta   70.818
_cell_angle_gamma   70.986
_symmetry_Int_Tables_number   1
_cell_volume   194.364
_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  0.168  0.168  0.844  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.158  0.158  0.319  1.0
  Fe  Fe4  1  0.842  0.842  0.681  1.0
  Fe  Fe5  1  0.832  0.832  0.156  1.0
  O  O6  1  0.476  0.862  0.833  1.0
  O  O7  1  0.805  0.195  0.500  1.0
  O  O8  1  0.056  0.056  0.133  1.0
  O  O9  1  0.397  0.397  0.788  1.0
  O  O10  1  0.603  0.603  0.212  1.0
  O  O11  1  0.944  0.944  0.867  1.0
  O  O12  1  0.195  0.805  0.500  1.0
  O  O13  1  0.862  0.476  0.833  1.0
  O  O14  1  0.524  0.138  0.167  1.0
  O  O15  1  0.138  0.524  0.167  1.0
  F  F16  1  0.737  0.737  0.467  1.0
  F  F17  1  0.263  0.263  0.533  1.0
[/CIF]
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