The compound described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Fe site, Fe(2) is bonded to one O(4), four equivalent O(2), and one F(2) atom to form FeO5F octahedra that share corners with eight equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a distorted 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(3) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.573
_cell_length_b   5.573
_cell_length_c   10.182
_cell_angle_alpha   70.479
_cell_angle_beta   70.479
_cell_angle_gamma   65.352
_symmetry_Int_Tables_number   1
_cell_volume   263.789
_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  0.721  0.721  0.518  1.0
  Fe  Fe2  1  0.371  0.881  0.251  1.0
  Fe  Fe3  1  0.881  0.371  0.251  1.0
  Fe  Fe4  1  0.119  0.629  0.749  1.0
  Fe  Fe5  1  0.279  0.279  0.482  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.629  0.119  0.749  1.0
  O  O8  1  0.702  0.200  0.903  1.0
  O  O9  1  0.046  0.548  0.597  1.0
  O  O10  1  0.298  0.800  0.097  1.0
  O  O11  1  0.800  0.298  0.097  1.0
  O  O12  1  0.738  0.738  0.840  1.0
  O  O13  1  0.505  0.505  0.660  1.0
  O  O14  1  0.262  0.262  0.160  1.0
  O  O15  1  0.954  0.452  0.403  1.0
  O  O16  1  0.452  0.954  0.403  1.0
  O  O17  1  0.200  0.702  0.903  1.0
  O  O18  1  0.548  0.046  0.597  1.0
  O  O19  1  0.495  0.495  0.340  1.0
  F  F20  1  0.776  0.776  0.150  1.0
  F  F21  1  0.972  0.972  0.351  1.0
  F  F22  1  0.224  0.224  0.850  1.0
  F  F23  1  0.028  0.028  0.649  1.0
[/CIF]
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The compound described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent O(1) 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Fe site, Fe(2) is bonded to one O(4), four equivalent O(2), and one F(2) atom to form FeO5F octahedra that share corners with eight equivalent Fe(3)O4F2 octahedra and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(2)O5F octahedra, and edges with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a distorted 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(3) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.573
_cell_length_b   5.573
_cell_length_c   10.182
_cell_angle_alpha   70.479
_cell_angle_beta   70.479
_cell_angle_gamma   65.352
_symmetry_Int_Tables_number   1
_cell_volume   263.789
_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  0.721  0.721  0.518  1.0
  Fe  Fe2  1  0.371  0.881  0.251  1.0
  Fe  Fe3  1  0.881  0.371  0.251  1.0
  Fe  Fe4  1  0.119  0.629  0.749  1.0
  Fe  Fe5  1  0.279  0.279  0.482  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Fe  Fe7  1  0.629  0.119  0.749  1.0
  O  O8  1  0.702  0.200  0.903  1.0
  O  O9  1  0.046  0.548  0.597  1.0
  O  O10  1  0.298  0.800  0.097  1.0
  O  O11  1  0.800  0.298  0.097  1.0
  O  O12  1  0.738  0.738  0.840  1.0
  O  O13  1  0.505  0.505  0.660  1.0
  O  O14  1  0.262  0.262  0.160  1.0
  O  O15  1  0.954  0.452  0.403  1.0
  O  O16  1  0.452  0.954  0.403  1.0
  O  O17  1  0.200  0.702  0.903  1.0
  O  O18  1  0.548  0.046  0.597  1.0
  O  O19  1  0.495  0.495  0.340  1.0
  F  F20  1  0.776  0.776  0.150  1.0
  F  F21  1  0.972  0.972  0.351  1.0
  F  F22  1  0.224  0.224  0.850  1.0
  F  F23  1  0.028  0.028  0.649  1.0
[/CIF]
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