The material structure described by Fe2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of distorted corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. is represented by the CIF file [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.407
_cell_length_c   15.051
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   420.331
_cell_formula_units_Z   8
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  0.999  0.201  0.071  1.0
  Fe  Fe1  1  0.999  0.767  0.181  1.0
  Fe  Fe2  1  0.999  0.299  0.571  1.0
  Fe  Fe3  1  0.999  0.733  0.681  1.0
  Fe  Fe4  1  0.501  0.267  0.181  1.0
  Fe  Fe5  1  0.501  0.233  0.681  1.0
  Fe  Fe6  1  0.501  0.701  0.071  1.0
  Fe  Fe7  1  0.501  0.799  0.571  1.0
  Fe  Fe8  1  0.499  0.201  0.429  1.0
  Fe  Fe9  1  0.499  0.299  0.929  1.0
  Fe  Fe10  1  0.499  0.767  0.319  1.0
  Fe  Fe11  1  0.499  0.733  0.819  1.0
  Fe  Fe12  1  0.001  0.701  0.429  1.0
  Fe  Fe13  1  0.001  0.267  0.319  1.0
  Fe  Fe14  1  0.001  0.233  0.819  1.0
  Fe  Fe15  1  0.001  0.799  0.929  1.0
  O  O16  1  0.142  0.130  0.203  1.0
  O  O17  1  0.142  0.370  0.703  1.0
  O  O18  1  0.150  0.843  0.051  1.0
  O  O19  1  0.150  0.657  0.551  1.0
  O  O20  1  0.198  0.982  0.376  1.0
  O  O21  1  0.198  0.518  0.876  1.0
  O  O22  1  0.302  0.482  0.376  1.0
  O  O23  1  0.302  0.018  0.876  1.0
  O  O24  1  0.350  0.157  0.551  1.0
  O  O25  1  0.350  0.343  0.051  1.0
  O  O26  1  0.358  0.630  0.203  1.0
  O  O27  1  0.358  0.870  0.703  1.0
  O  O28  1  0.642  0.130  0.297  1.0
  O  O29  1  0.642  0.370  0.797  1.0
  O  O30  1  0.650  0.843  0.449  1.0
  O  O31  1  0.650  0.657  0.949  1.0
  O  O32  1  0.698  0.518  0.624  1.0
  O  O33  1  0.698  0.982  0.124  1.0
  O  O34  1  0.802  0.482  0.124  1.0
  O  O35  1  0.802  0.018  0.624  1.0
  O  O36  1  0.850  0.343  0.449  1.0
  O  O37  1  0.850  0.157  0.949  1.0
  O  O38  1  0.858  0.870  0.797  1.0
  O  O39  1  0.858  0.630  0.297  1.0
[/CIF]
.
The material structure described by Fe2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of distorted corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. is represented by the CIF file [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.407
_cell_length_c   15.051
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   420.331
_cell_formula_units_Z   8
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  0.999  0.201  0.071  1.0
  Fe  Fe1  1  0.999  0.767  0.181  1.0
  Fe  Fe2  1  0.999  0.299  0.571  1.0
  Fe  Fe3  1  0.999  0.733  0.681  1.0
  Fe  Fe4  1  0.501  0.267  0.181  1.0
  Fe  Fe5  1  0.501  0.233  0.681  1.0
  Fe  Fe6  1  0.501  0.701  0.071  1.0
  Fe  Fe7  1  0.501  0.799  0.571  1.0
  Fe  Fe8  1  0.499  0.201  0.429  1.0
  Fe  Fe9  1  0.499  0.299  0.929  1.0
  Fe  Fe10  1  0.499  0.767  0.319  1.0
  Fe  Fe11  1  0.499  0.733  0.819  1.0
  Fe  Fe12  1  0.001  0.701  0.429  1.0
  Fe  Fe13  1  0.001  0.267  0.319  1.0
  Fe  Fe14  1  0.001  0.233  0.819  1.0
  Fe  Fe15  1  0.001  0.799  0.929  1.0
  O  O16  1  0.142  0.130  0.203  1.0
  O  O17  1  0.142  0.370  0.703  1.0
  O  O18  1  0.150  0.843  0.051  1.0
  O  O19  1  0.150  0.657  0.551  1.0
  O  O20  1  0.198  0.982  0.376  1.0
  O  O21  1  0.198  0.518  0.876  1.0
  O  O22  1  0.302  0.482  0.376  1.0
  O  O23  1  0.302  0.018  0.876  1.0
  O  O24  1  0.350  0.157  0.551  1.0
  O  O25  1  0.350  0.343  0.051  1.0
  O  O26  1  0.358  0.630  0.203  1.0
  O  O27  1  0.358  0.870  0.703  1.0
  O  O28  1  0.642  0.130  0.297  1.0
  O  O29  1  0.642  0.370  0.797  1.0
  O  O30  1  0.650  0.843  0.449  1.0
  O  O31  1  0.650  0.657  0.949  1.0
  O  O32  1  0.698  0.518  0.624  1.0
  O  O33  1  0.698  0.982  0.124  1.0
  O  O34  1  0.802  0.482  0.124  1.0
  O  O35  1  0.802  0.018  0.624  1.0
  O  O36  1  0.850  0.343  0.449  1.0
  O  O37  1  0.850  0.157  0.949  1.0
  O  O38  1  0.858  0.870  0.797  1.0
  O  O39  1  0.858  0.630  0.297  1.0
[/CIF]
.