The crystal structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 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(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Fe site, Fe(3) is bonded to four equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O4F2 octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) 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. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.535
_cell_length_c   6.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.935
_symmetry_Int_Tables_number   1
_cell_volume   265.632
_cell_formula_units_Z   4
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  0.373  0.124  0.750  1.0
  Fe  Fe1  1  0.876  0.627  0.750  1.0
  Fe  Fe2  1  0.614  0.386  0.250  1.0
  Fe  Fe3  1  0.128  0.872  0.250  1.0
  Fe  Fe4  1  0.872  0.128  0.750  1.0
  Fe  Fe5  1  0.386  0.614  0.750  1.0
  Fe  Fe6  1  0.124  0.373  0.250  1.0
  Fe  Fe7  1  0.627  0.876  0.250  1.0
  O  O8  1  0.534  0.466  0.750  1.0
  O  O9  1  0.375  0.126  0.445  1.0
  O  O10  1  0.874  0.625  0.445  1.0
  O  O11  1  0.375  0.126  0.055  1.0
  O  O12  1  0.126  0.375  0.555  1.0
  O  O13  1  0.625  0.874  0.555  1.0
  O  O14  1  0.874  0.625  0.055  1.0
  O  O15  1  0.211  0.789  0.750  1.0
  O  O16  1  0.466  0.534  0.250  1.0
  O  O17  1  0.789  0.211  0.250  1.0
  O  O18  1  0.126  0.375  0.945  1.0
  O  O19  1  0.625  0.874  0.945  1.0
  F  F20  1  0.022  0.978  0.750  1.0
  F  F21  1  0.725  0.275  0.750  1.0
  F  F22  1  0.978  0.022  0.250  1.0
  F  F23  1  0.275  0.725  0.250  1.0
[/CIF]
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The crystal structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 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(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Fe site, Fe(3) is bonded to four equivalent O(2), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O4F2 octahedra and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) 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. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.535
_cell_length_c   6.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.935
_symmetry_Int_Tables_number   1
_cell_volume   265.632
_cell_formula_units_Z   4
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  0.373  0.124  0.750  1.0
  Fe  Fe1  1  0.876  0.627  0.750  1.0
  Fe  Fe2  1  0.614  0.386  0.250  1.0
  Fe  Fe3  1  0.128  0.872  0.250  1.0
  Fe  Fe4  1  0.872  0.128  0.750  1.0
  Fe  Fe5  1  0.386  0.614  0.750  1.0
  Fe  Fe6  1  0.124  0.373  0.250  1.0
  Fe  Fe7  1  0.627  0.876  0.250  1.0
  O  O8  1  0.534  0.466  0.750  1.0
  O  O9  1  0.375  0.126  0.445  1.0
  O  O10  1  0.874  0.625  0.445  1.0
  O  O11  1  0.375  0.126  0.055  1.0
  O  O12  1  0.126  0.375  0.555  1.0
  O  O13  1  0.625  0.874  0.555  1.0
  O  O14  1  0.874  0.625  0.055  1.0
  O  O15  1  0.211  0.789  0.750  1.0
  O  O16  1  0.466  0.534  0.250  1.0
  O  O17  1  0.789  0.211  0.250  1.0
  O  O18  1  0.126  0.375  0.945  1.0
  O  O19  1  0.625  0.874  0.945  1.0
  F  F20  1  0.022  0.978  0.750  1.0
  F  F21  1  0.725  0.275  0.750  1.0
  F  F22  1  0.978  0.022  0.250  1.0
  F  F23  1  0.275  0.725  0.250  1.0
[/CIF]
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