The structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O5F octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are three 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 non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(2) 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   3.012
_cell_length_b   4.750
_cell_length_c   9.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.620
_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  0.000  0.224  0.857  1.0
  Fe  Fe1  1  0.000  0.776  0.357  1.0
  Fe  Fe2  1  0.500  0.721  0.643  1.0
  Fe  Fe3  1  0.500  0.279  0.143  1.0
  O  O4  1  0.000  0.934  0.715  1.0
  O  O5  1  0.000  0.576  0.537  1.0
  O  O6  1  0.000  0.066  0.215  1.0
  O  O7  1  0.000  0.424  0.037  1.0
  O  O8  1  0.500  0.426  0.782  1.0
  O  O9  1  0.500  0.574  0.282  1.0
  F  F10  1  0.500  0.000  0.955  1.0
  F  F11  1  0.500  1.000  0.455  1.0
[/CIF]
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The structure described by Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O5F octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted FeO5F octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are three 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 non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(2) 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   3.012
_cell_length_b   4.750
_cell_length_c   9.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.620
_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  0.000  0.224  0.857  1.0
  Fe  Fe1  1  0.000  0.776  0.357  1.0
  Fe  Fe2  1  0.500  0.721  0.643  1.0
  Fe  Fe3  1  0.500  0.279  0.143  1.0
  O  O4  1  0.000  0.934  0.715  1.0
  O  O5  1  0.000  0.576  0.537  1.0
  O  O6  1  0.000  0.066  0.215  1.0
  O  O7  1  0.000  0.424  0.037  1.0
  O  O8  1  0.500  0.426  0.782  1.0
  O  O9  1  0.500  0.574  0.282  1.0
  F  F10  1  0.500  0.000  0.955  1.0
  F  F11  1  0.500  1.000  0.455  1.0
[/CIF]
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