The crystal structure described by Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), 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(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with six equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Fe site, Fe(3) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 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) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.554
_cell_length_b   10.554
_cell_length_c   3.018
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.548
_symmetry_Int_Tables_number   1
_cell_volume   195.006
_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  0.677  0.323  0.000  1.0
  Fe  Fe1  1  0.164  0.836  0.500  1.0
  Fe  Fe2  1  0.323  0.677  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.836  0.164  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.971  0.641  0.000  1.0
  O  O7  1  0.029  0.359  0.000  1.0
  O  O8  1  0.359  0.029  0.000  1.0
  O  O9  1  0.265  0.735  0.500  1.0
  O  O10  1  0.735  0.265  0.500  1.0
  O  O11  1  0.641  0.971  0.000  1.0
  O  O12  1  0.688  0.688  0.000  1.0
  O  O13  1  0.938  0.062  0.500  1.0
  O  O14  1  0.062  0.938  0.500  1.0
  O  O15  1  0.312  0.312  0.000  1.0
  F  F16  1  0.396  0.604  0.500  1.0
  F  F17  1  0.604  0.396  0.500  1.0
[/CIF]
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The crystal structure described by Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), 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(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with six equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Fe site, Fe(3) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Fe(3)O4F2 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 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) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.554
_cell_length_b   10.554
_cell_length_c   3.018
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.548
_symmetry_Int_Tables_number   1
_cell_volume   195.006
_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  0.677  0.323  0.000  1.0
  Fe  Fe1  1  0.164  0.836  0.500  1.0
  Fe  Fe2  1  0.323  0.677  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.836  0.164  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.971  0.641  0.000  1.0
  O  O7  1  0.029  0.359  0.000  1.0
  O  O8  1  0.359  0.029  0.000  1.0
  O  O9  1  0.265  0.735  0.500  1.0
  O  O10  1  0.735  0.265  0.500  1.0
  O  O11  1  0.641  0.971  0.000  1.0
  O  O12  1  0.688  0.688  0.000  1.0
  O  O13  1  0.938  0.062  0.500  1.0
  O  O14  1  0.062  0.938  0.500  1.0
  O  O15  1  0.312  0.312  0.000  1.0
  F  F16  1  0.396  0.604  0.500  1.0
  F  F17  1  0.604  0.396  0.500  1.0
[/CIF]
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