The material 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 two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O5F octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. 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(3)O5F octahedra and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.698
_cell_length_b   4.698
_cell_length_c   12.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.128
_symmetry_Int_Tables_number   1
_cell_volume   265.069
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.988  0.012  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.012  0.988  0.750  1.0
  Fe  Fe4  1  0.472  0.528  0.625  1.0
  Fe  Fe5  1  0.528  0.472  0.125  1.0
  Fe  Fe6  1  0.472  0.528  0.875  1.0
  Fe  Fe7  1  0.528  0.472  0.375  1.0
  O  O8  1  0.181  0.819  0.622  1.0
  O  O9  1  0.181  0.819  0.878  1.0
  O  O10  1  0.318  0.296  0.250  1.0
  O  O11  1  0.308  0.308  0.500  1.0
  O  O12  1  0.308  0.308  0.000  1.0
  O  O13  1  0.296  0.318  0.750  1.0
  O  O14  1  0.692  0.692  0.500  1.0
  O  O15  1  0.682  0.704  0.750  1.0
  O  O16  1  0.692  0.692  0.000  1.0
  O  O17  1  0.704  0.682  0.250  1.0
  O  O18  1  0.819  0.181  0.122  1.0
  O  O19  1  0.819  0.181  0.378  1.0
  F  F20  1  0.201  0.799  0.127  1.0
  F  F21  1  0.201  0.799  0.373  1.0
  F  F22  1  0.799  0.201  0.627  1.0
  F  F23  1  0.799  0.201  0.873  1.0
[/CIF]
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The material 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 two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(3)O5F octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. 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(3)O5F octahedra and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.698
_cell_length_b   4.698
_cell_length_c   12.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.128
_symmetry_Int_Tables_number   1
_cell_volume   265.069
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.988  0.012  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.012  0.988  0.750  1.0
  Fe  Fe4  1  0.472  0.528  0.625  1.0
  Fe  Fe5  1  0.528  0.472  0.125  1.0
  Fe  Fe6  1  0.472  0.528  0.875  1.0
  Fe  Fe7  1  0.528  0.472  0.375  1.0
  O  O8  1  0.181  0.819  0.622  1.0
  O  O9  1  0.181  0.819  0.878  1.0
  O  O10  1  0.318  0.296  0.250  1.0
  O  O11  1  0.308  0.308  0.500  1.0
  O  O12  1  0.308  0.308  0.000  1.0
  O  O13  1  0.296  0.318  0.750  1.0
  O  O14  1  0.692  0.692  0.500  1.0
  O  O15  1  0.682  0.704  0.750  1.0
  O  O16  1  0.692  0.692  0.000  1.0
  O  O17  1  0.704  0.682  0.250  1.0
  O  O18  1  0.819  0.181  0.122  1.0
  O  O19  1  0.819  0.181  0.378  1.0
  F  F20  1  0.201  0.799  0.127  1.0
  F  F21  1  0.201  0.799  0.373  1.0
  F  F22  1  0.799  0.201  0.627  1.0
  F  F23  1  0.799  0.201  0.873  1.0
[/CIF]
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