The structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Fe site, Fe(3) 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 four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.586
_cell_length_b   5.586
_cell_length_c   4.700
_cell_angle_alpha   86.875
_cell_angle_beta   86.875
_cell_angle_gamma   65.442
_symmetry_Int_Tables_number   1
_cell_volume   133.101
_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  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.162  0.162  0.819  1.0
  O  O5  1  0.154  0.652  0.695  1.0
  O  O6  1  0.652  0.154  0.695  1.0
  O  O7  1  0.846  0.348  0.305  1.0
  O  O8  1  0.348  0.846  0.305  1.0
  O  O9  1  0.838  0.838  0.181  1.0
  F  F10  1  0.648  0.648  0.800  1.0
  F  F11  1  0.352  0.352  0.200  1.0
[/CIF]
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The structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Fe site, Fe(3) 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 four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second O site, O(2) 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 trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.586
_cell_length_b   5.586
_cell_length_c   4.700
_cell_angle_alpha   86.875
_cell_angle_beta   86.875
_cell_angle_gamma   65.442
_symmetry_Int_Tables_number   1
_cell_volume   133.101
_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  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.162  0.162  0.819  1.0
  O  O5  1  0.154  0.652  0.695  1.0
  O  O6  1  0.652  0.154  0.695  1.0
  O  O7  1  0.846  0.348  0.305  1.0
  O  O8  1  0.348  0.846  0.305  1.0
  O  O9  1  0.838  0.838  0.181  1.0
  F  F10  1  0.648  0.648  0.800  1.0
  F  F11  1  0.352  0.352  0.200  1.0
[/CIF]
.