The material structure 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 one O(1), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(4)O4F2 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to four equivalent O(4) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(4)O4F2 octahedra and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the third Fe site, Fe(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Fe site, Fe(4) 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(2)O4F2 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four 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(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. is represented by the CIF file [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.845
_cell_length_b   9.845
_cell_length_c   4.688
_cell_angle_alpha   86.114
_cell_angle_beta   86.114
_cell_angle_gamma   35.527
_symmetry_Int_Tables_number   1
_cell_volume   263.354
_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  0.741  0.741  0.465  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.259  0.259  0.535  1.0
  Fe  Fe4  1  0.370  0.881  0.999  1.0
  Fe  Fe5  1  0.119  0.630  0.001  1.0
  Fe  Fe6  1  0.881  0.370  0.999  1.0
  Fe  Fe7  1  0.630  0.119  0.001  1.0
  O  O8  1  0.331  0.331  0.822  1.0
  O  O9  1  0.080  0.080  0.821  1.0
  O  O10  1  0.451  0.952  0.693  1.0
  O  O11  1  0.701  0.202  0.694  1.0
  O  O12  1  0.952  0.451  0.693  1.0
  O  O13  1  0.202  0.701  0.694  1.0
  O  O14  1  0.798  0.299  0.306  1.0
  O  O15  1  0.299  0.798  0.306  1.0
  O  O16  1  0.048  0.549  0.307  1.0
  O  O17  1  0.549  0.048  0.307  1.0
  O  O18  1  0.920  0.920  0.179  1.0
  O  O19  1  0.669  0.669  0.178  1.0
  F  F20  1  0.824  0.824  0.798  1.0
  F  F21  1  0.575  0.575  0.800  1.0
  F  F22  1  0.425  0.425  0.200  1.0
  F  F23  1  0.176  0.176  0.202  1.0
[/CIF]
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The material structure 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 one O(1), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(4)O4F2 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to four equivalent O(4) and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(4)O4F2 octahedra and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the third Fe site, Fe(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Fe site, Fe(4) 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(2)O4F2 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four 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(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. is represented by the CIF file [CIF]
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.845
_cell_length_b   9.845
_cell_length_c   4.688
_cell_angle_alpha   86.114
_cell_angle_beta   86.114
_cell_angle_gamma   35.527
_symmetry_Int_Tables_number   1
_cell_volume   263.354
_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  0.741  0.741  0.465  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.259  0.259  0.535  1.0
  Fe  Fe4  1  0.370  0.881  0.999  1.0
  Fe  Fe5  1  0.119  0.630  0.001  1.0
  Fe  Fe6  1  0.881  0.370  0.999  1.0
  Fe  Fe7  1  0.630  0.119  0.001  1.0
  O  O8  1  0.331  0.331  0.822  1.0
  O  O9  1  0.080  0.080  0.821  1.0
  O  O10  1  0.451  0.952  0.693  1.0
  O  O11  1  0.701  0.202  0.694  1.0
  O  O12  1  0.952  0.451  0.693  1.0
  O  O13  1  0.202  0.701  0.694  1.0
  O  O14  1  0.798  0.299  0.306  1.0
  O  O15  1  0.299  0.798  0.306  1.0
  O  O16  1  0.048  0.549  0.307  1.0
  O  O17  1  0.549  0.048  0.307  1.0
  O  O18  1  0.920  0.920  0.179  1.0
  O  O19  1  0.669  0.669  0.178  1.0
  F  F20  1  0.824  0.824  0.798  1.0
  F  F21  1  0.575  0.575  0.800  1.0
  F  F22  1  0.425  0.425  0.200  1.0
  F  F23  1  0.176  0.176  0.202  1.0
[/CIF]
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