The material described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), four equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Fe site, Fe(2) 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 eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)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 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. F(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   5.589
_cell_length_c   5.589
_cell_angle_alpha   114.792
_cell_angle_beta   110.121
_cell_angle_gamma   103.690
_symmetry_Int_Tables_number   1
_cell_volume   133.118
_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  0.465  0.715  0.750  1.0
  Fe  Fe1  1  0.535  0.285  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.178  0.428  0.750  1.0
  O  O5  1  0.693  0.500  0.693  1.0
  O  O6  1  0.693  0.000  0.193  1.0
  O  O7  1  0.307  0.500  0.307  1.0
  O  O8  1  0.307  0.000  0.807  1.0
  O  O9  1  0.822  0.572  0.250  1.0
  F  F10  1  0.202  0.952  0.250  1.0
  F  F11  1  0.798  0.048  0.750  1.0
[/CIF]
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The material described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), four equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Fe site, Fe(2) 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 eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)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 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. F(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   5.589
_cell_length_c   5.589
_cell_angle_alpha   114.792
_cell_angle_beta   110.121
_cell_angle_gamma   103.690
_symmetry_Int_Tables_number   1
_cell_volume   133.118
_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  0.465  0.715  0.750  1.0
  Fe  Fe1  1  0.535  0.285  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.178  0.428  0.750  1.0
  O  O5  1  0.693  0.500  0.693  1.0
  O  O6  1  0.693  0.000  0.193  1.0
  O  O7  1  0.307  0.500  0.307  1.0
  O  O8  1  0.307  0.000  0.807  1.0
  O  O9  1  0.822  0.572  0.250  1.0
  F  F10  1  0.202  0.952  0.250  1.0
  F  F11  1  0.798  0.048  0.750  1.0
[/CIF]
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