The crystal structure described by Fe3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with six equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), 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(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.645
_cell_length_b   5.553
_cell_length_c   7.583
_cell_angle_alpha   85.529
_cell_angle_beta   88.850
_cell_angle_gamma   87.403
_symmetry_Int_Tables_number   1
_cell_volume   194.814
_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  0.521  0.679  0.342  1.0
  Fe  Fe1  1  0.479  0.321  0.658  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.988  0.154  0.333  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.012  0.846  0.667  1.0
  O  O6  1  0.816  0.210  0.104  1.0
  O  O7  1  0.810  0.867  0.445  1.0
  O  O8  1  0.691  0.039  0.769  1.0
  O  O9  1  0.694  0.372  0.434  1.0
  O  O10  1  0.696  0.703  0.104  1.0
  O  O11  1  0.309  0.961  0.231  1.0
  O  O12  1  0.304  0.297  0.896  1.0
  O  O13  1  0.306  0.628  0.566  1.0
  O  O14  1  0.184  0.790  0.896  1.0
  O  O15  1  0.190  0.133  0.555  1.0
  F  F16  1  0.797  0.535  0.764  1.0
  F  F17  1  0.203  0.465  0.236  1.0
[/CIF]
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The crystal structure described by Fe3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with six equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(3)O5F octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O5F octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), 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(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.645
_cell_length_b   5.553
_cell_length_c   7.583
_cell_angle_alpha   85.529
_cell_angle_beta   88.850
_cell_angle_gamma   87.403
_symmetry_Int_Tables_number   1
_cell_volume   194.814
_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  0.521  0.679  0.342  1.0
  Fe  Fe1  1  0.479  0.321  0.658  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.988  0.154  0.333  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.012  0.846  0.667  1.0
  O  O6  1  0.816  0.210  0.104  1.0
  O  O7  1  0.810  0.867  0.445  1.0
  O  O8  1  0.691  0.039  0.769  1.0
  O  O9  1  0.694  0.372  0.434  1.0
  O  O10  1  0.696  0.703  0.104  1.0
  O  O11  1  0.309  0.961  0.231  1.0
  O  O12  1  0.304  0.297  0.896  1.0
  O  O13  1  0.306  0.628  0.566  1.0
  O  O14  1  0.184  0.790  0.896  1.0
  O  O15  1  0.190  0.133  0.555  1.0
  F  F16  1  0.797  0.535  0.764  1.0
  F  F17  1  0.203  0.465  0.236  1.0
[/CIF]
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