The material structure described by Fe9O13 crystallizes in the monoclinic C2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6) and four equivalent O(7) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra are not tilted. In the third Fe site, Fe(3) is bonded to one O(5), two equivalent O(6), and three equivalent O(7) atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(4) and four equivalent Fe(2) atoms to form distorted OFe6 octahedra that share corners with four equivalent O(3)Fe5 square pyramids, edges with two equivalent O(1)Fe6 octahedra, and edges with six equivalent O(3)Fe5 square pyramids. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(4) and one Fe(5) atom. In the third O site, O(3) is bonded to two equivalent Fe(4) and three equivalent Fe(2) atoms to form OFe5 square pyramids that share corners with two equivalent O(1)Fe6 octahedra, edges with three equivalent O(1)Fe6 octahedra, and edges with four equivalent O(3)Fe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to one Fe(1), two equivalent Fe(3), and two equivalent Fe(5) atoms to form a mixture of distorted edge and corner-sharing OFe5 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Fe(1) and three equivalent Fe(3) atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. is represented by the CIF file [CIF]
data_Fe9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.198
_cell_length_b   5.198
_cell_length_c   17.700
_cell_angle_alpha   82.216
_cell_angle_beta   82.216
_cell_angle_gamma   33.328
_symmetry_Int_Tables_number   1
_cell_volume   260.121
_cell_formula_units_Z   1
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  0.355  0.355  0.044  1.0
  Fe  Fe2  1  0.645  0.645  0.956  1.0
  Fe  Fe3  1  0.252  0.252  0.415  1.0
  Fe  Fe4  1  0.748  0.748  0.585  1.0
  Fe  Fe5  1  0.064  0.064  0.134  1.0
  Fe  Fe6  1  0.936  0.936  0.866  1.0
  Fe  Fe7  1  0.013  0.013  0.322  1.0
  Fe  Fe8  1  0.987  0.987  0.678  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.111  0.111  0.228  1.0
  O  O11  1  0.889  0.889  0.772  1.0
  O  O12  1  0.710  0.710  0.067  1.0
  O  O13  1  0.290  0.290  0.933  1.0
  O  O14  1  0.439  0.439  0.133  1.0
  O  O15  1  0.561  0.561  0.867  1.0
  O  O16  1  0.385  0.385  0.327  1.0
  O  O17  1  0.615  0.615  0.673  1.0
  O  O18  1  0.613  0.613  0.393  1.0
  O  O19  1  0.387  0.387  0.607  1.0
  O  O20  1  0.869  0.869  0.475  1.0
  O  O21  1  0.131  0.131  0.525  1.0
[/CIF]
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The material structure described by Fe9O13 crystallizes in the monoclinic C2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(6) and four equivalent O(7) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra are not tilted. In the third Fe site, Fe(3) is bonded to one O(5), two equivalent O(6), and three equivalent O(7) atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(4) and four equivalent Fe(2) atoms to form distorted OFe6 octahedra that share corners with four equivalent O(3)Fe5 square pyramids, edges with two equivalent O(1)Fe6 octahedra, and edges with six equivalent O(3)Fe5 square pyramids. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(4) and one Fe(5) atom. In the third O site, O(3) is bonded to two equivalent Fe(4) and three equivalent Fe(2) atoms to form OFe5 square pyramids that share corners with two equivalent O(1)Fe6 octahedra, edges with three equivalent O(1)Fe6 octahedra, and edges with four equivalent O(3)Fe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to one Fe(1), two equivalent Fe(3), and two equivalent Fe(5) atoms to form a mixture of distorted edge and corner-sharing OFe5 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Fe(1) and three equivalent Fe(3) atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. is represented by the CIF file [CIF]
data_Fe9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.198
_cell_length_b   5.198
_cell_length_c   17.700
_cell_angle_alpha   82.216
_cell_angle_beta   82.216
_cell_angle_gamma   33.328
_symmetry_Int_Tables_number   1
_cell_volume   260.121
_cell_formula_units_Z   1
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  0.355  0.355  0.044  1.0
  Fe  Fe2  1  0.645  0.645  0.956  1.0
  Fe  Fe3  1  0.252  0.252  0.415  1.0
  Fe  Fe4  1  0.748  0.748  0.585  1.0
  Fe  Fe5  1  0.064  0.064  0.134  1.0
  Fe  Fe6  1  0.936  0.936  0.866  1.0
  Fe  Fe7  1  0.013  0.013  0.322  1.0
  Fe  Fe8  1  0.987  0.987  0.678  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.111  0.111  0.228  1.0
  O  O11  1  0.889  0.889  0.772  1.0
  O  O12  1  0.710  0.710  0.067  1.0
  O  O13  1  0.290  0.290  0.933  1.0
  O  O14  1  0.439  0.439  0.133  1.0
  O  O15  1  0.561  0.561  0.867  1.0
  O  O16  1  0.385  0.385  0.327  1.0
  O  O17  1  0.615  0.615  0.673  1.0
  O  O18  1  0.613  0.613  0.393  1.0
  O  O19  1  0.387  0.387  0.607  1.0
  O  O20  1  0.869  0.869  0.475  1.0
  O  O21  1  0.131  0.131  0.525  1.0
[/CIF]
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