The material described by Fe2O3 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. 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 corner and edge-sharing OFe4 trigonal pyramids. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.684
_cell_length_b   5.355
_cell_length_c   7.810
_cell_angle_alpha   131.672
_cell_angle_beta   160.072
_cell_angle_gamma   44.991
_symmetry_Int_Tables_number   1
_cell_volume   147.987
_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  0.578  0.105  0.505  1.0
  Fe  Fe1  1  0.422  0.895  0.495  1.0
  Fe  Fe2  1  0.073  0.605  0.495  1.0
  Fe  Fe3  1  0.927  0.395  0.505  1.0
  O  O4  1  0.251  0.997  0.997  1.0
  O  O5  1  0.237  0.250  0.475  1.0
  O  O6  1  0.746  0.503  0.997  1.0
  O  O7  1  0.749  0.003  0.003  1.0
  O  O8  1  0.763  0.750  0.525  1.0
  O  O9  1  0.254  0.497  0.003  1.0
[/CIF]
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The material described by Fe2O3 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. 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 corner and edge-sharing OFe4 trigonal pyramids. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.684
_cell_length_b   5.355
_cell_length_c   7.810
_cell_angle_alpha   131.672
_cell_angle_beta   160.072
_cell_angle_gamma   44.991
_symmetry_Int_Tables_number   1
_cell_volume   147.987
_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  0.578  0.105  0.505  1.0
  Fe  Fe1  1  0.422  0.895  0.495  1.0
  Fe  Fe2  1  0.073  0.605  0.495  1.0
  Fe  Fe3  1  0.927  0.395  0.505  1.0
  O  O4  1  0.251  0.997  0.997  1.0
  O  O5  1  0.237  0.250  0.475  1.0
  O  O6  1  0.746  0.503  0.997  1.0
  O  O7  1  0.749  0.003  0.003  1.0
  O  O8  1  0.763  0.750  0.525  1.0
  O  O9  1  0.254  0.497  0.003  1.0
[/CIF]
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