The compound described by Fe2O3 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form corner-sharing OFe4 trigonal pyramids. is represented by the CIF file [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.265
_cell_length_c   7.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.165
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.977  0.562  0.750  1.0
  Fe  Fe5  1  0.477  0.938  0.250  1.0
  Fe  Fe6  1  0.023  0.438  0.250  1.0
  Fe  Fe7  1  0.523  0.062  0.750  1.0
  O  O8  1  0.181  0.684  0.421  1.0
  O  O9  1  0.681  0.816  0.921  1.0
  O  O10  1  0.819  0.316  0.579  1.0
  O  O11  1  0.319  0.184  0.079  1.0
  O  O12  1  0.181  0.684  0.079  1.0
  O  O13  1  0.681  0.816  0.579  1.0
  O  O14  1  0.819  0.316  0.921  1.0
  O  O15  1  0.319  0.184  0.421  1.0
  O  O16  1  0.653  0.582  0.250  1.0
  O  O17  1  0.153  0.918  0.750  1.0
  O  O18  1  0.347  0.418  0.750  1.0
  O  O19  1  0.847  0.082  0.250  1.0
[/CIF]
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The compound described by Fe2O3 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form corner-sharing OFe4 trigonal pyramids. is represented by the CIF file [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.265
_cell_length_c   7.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.165
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.977  0.562  0.750  1.0
  Fe  Fe5  1  0.477  0.938  0.250  1.0
  Fe  Fe6  1  0.023  0.438  0.250  1.0
  Fe  Fe7  1  0.523  0.062  0.750  1.0
  O  O8  1  0.181  0.684  0.421  1.0
  O  O9  1  0.681  0.816  0.921  1.0
  O  O10  1  0.819  0.316  0.579  1.0
  O  O11  1  0.319  0.184  0.079  1.0
  O  O12  1  0.181  0.684  0.079  1.0
  O  O13  1  0.681  0.816  0.579  1.0
  O  O14  1  0.819  0.316  0.921  1.0
  O  O15  1  0.319  0.184  0.421  1.0
  O  O16  1  0.653  0.582  0.250  1.0
  O  O17  1  0.153  0.918  0.750  1.0
  O  O18  1  0.347  0.418  0.750  1.0
  O  O19  1  0.847  0.082  0.250  1.0
[/CIF]
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