The material described by Fe2O3Cl crystallizes in the trigonal R-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share edges with two equivalent Fe(1)O6 octahedra and edges with four equivalent Fe(2)Cl2O4 octahedra. O(1) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.989
_cell_length_b   5.989
_cell_length_c   5.989
_cell_angle_alpha   65.791
_cell_angle_beta   65.791
_cell_angle_gamma   65.791
_symmetry_Int_Tables_number   1
_cell_volume   170.974
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.786  0.786  0.786  1.0
  Cl  Cl5  1  0.214  0.214  0.214  1.0
  O  O6  1  0.731  0.731  0.331  1.0
  O  O7  1  0.331  0.731  0.731  1.0
  O  O8  1  0.731  0.331  0.731  1.0
  O  O9  1  0.269  0.269  0.669  1.0
  O  O10  1  0.669  0.269  0.269  1.0
  O  O11  1  0.269  0.669  0.269  1.0
[/CIF]
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The material described by Fe2O3Cl crystallizes in the trigonal R-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share edges with two equivalent Fe(1)O6 octahedra and edges with four equivalent Fe(2)Cl2O4 octahedra. O(1) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.989
_cell_length_b   5.989
_cell_length_c   5.989
_cell_angle_alpha   65.791
_cell_angle_beta   65.791
_cell_angle_gamma   65.791
_symmetry_Int_Tables_number   1
_cell_volume   170.974
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.786  0.786  0.786  1.0
  Cl  Cl5  1  0.214  0.214  0.214  1.0
  O  O6  1  0.731  0.731  0.331  1.0
  O  O7  1  0.331  0.731  0.731  1.0
  O  O8  1  0.731  0.331  0.731  1.0
  O  O9  1  0.269  0.269  0.669  1.0
  O  O10  1  0.669  0.269  0.269  1.0
  O  O11  1  0.269  0.669  0.269  1.0
[/CIF]
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