The material structure described by Fe2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 51-71°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. is represented by the CIF card [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.325
_cell_length_c   7.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.248
_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  0.248  0.531  0.112  1.0
  Fe  Fe1  1  0.252  0.031  0.388  1.0
  Fe  Fe2  1  0.252  0.469  0.612  1.0
  Fe  Fe3  1  0.248  0.969  0.888  1.0
  Fe  Fe4  1  0.752  0.469  0.888  1.0
  Fe  Fe5  1  0.748  0.969  0.612  1.0
  Fe  Fe6  1  0.748  0.531  0.388  1.0
  Fe  Fe7  1  0.752  0.031  0.112  1.0
  O  O8  1  0.393  0.603  0.847  1.0
  O  O9  1  0.107  0.103  0.653  1.0
  O  O10  1  0.107  0.397  0.347  1.0
  O  O11  1  0.393  0.897  0.153  1.0
  O  O12  1  0.607  0.397  0.153  1.0
  O  O13  1  0.893  0.897  0.347  1.0
  O  O14  1  0.893  0.603  0.653  1.0
  O  O15  1  0.607  0.103  0.847  1.0
  O  O16  1  0.952  0.750  0.000  1.0
  O  O17  1  0.548  0.250  0.500  1.0
  O  O18  1  0.048  0.250  0.000  1.0
  O  O19  1  0.452  0.750  0.500  1.0
[/CIF]
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The material structure described by Fe2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 51-71°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. is represented by the CIF card [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.325
_cell_length_c   7.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.248
_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  0.248  0.531  0.112  1.0
  Fe  Fe1  1  0.252  0.031  0.388  1.0
  Fe  Fe2  1  0.252  0.469  0.612  1.0
  Fe  Fe3  1  0.248  0.969  0.888  1.0
  Fe  Fe4  1  0.752  0.469  0.888  1.0
  Fe  Fe5  1  0.748  0.969  0.612  1.0
  Fe  Fe6  1  0.748  0.531  0.388  1.0
  Fe  Fe7  1  0.752  0.031  0.112  1.0
  O  O8  1  0.393  0.603  0.847  1.0
  O  O9  1  0.107  0.103  0.653  1.0
  O  O10  1  0.107  0.397  0.347  1.0
  O  O11  1  0.393  0.897  0.153  1.0
  O  O12  1  0.607  0.397  0.153  1.0
  O  O13  1  0.893  0.897  0.347  1.0
  O  O14  1  0.893  0.603  0.653  1.0
  O  O15  1  0.607  0.103  0.847  1.0
  O  O16  1  0.952  0.750  0.000  1.0
  O  O17  1  0.548  0.250  0.500  1.0
  O  O18  1  0.048  0.250  0.000  1.0
  O  O19  1  0.452  0.750  0.500  1.0
[/CIF]
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