The material described by Fe12O13 crystallizes in the trigonal R-3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(2) and three equivalent Fe(1) atoms to form OFe5 square pyramids that share corners with three equivalent O(2)Fe6 octahedra, corners with six equivalent O(1)Fe5 square pyramids,  an edgeedge with one O(3)Fe6 octahedra, edges with six equivalent O(2)Fe6 octahedra, and  an edgeedge with one O(1)Fe5 square pyramid. The corner-sharing octahedral tilt angles range from 5-12°. In the second O site, O(2) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form OFe6 octahedra that share  a cornercorner with one O(3)Fe6 octahedra, corners with two equivalent O(2)Fe6 octahedra, corners with three equivalent O(1)Fe5 square pyramids,  an edgeedge with one O(3)Fe6 octahedra, edges with five equivalent O(2)Fe6 octahedra, and edges with six equivalent O(1)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the third O site, O(3) is bonded to six equivalent Fe(2) atoms to form OFe6 octahedra that share corners with six equivalent O(2)Fe6 octahedra, edges with six equivalent O(2)Fe6 octahedra, and edges with six equivalent O(1)Fe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Fe12O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   6.875
_cell_angle_alpha   107.394
_cell_angle_beta   107.394
_cell_angle_gamma   107.394
_symmetry_Int_Tables_number   1
_cell_volume   267.676
_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  0.073  0.231  0.709  1.0
  Fe  Fe1  1  0.231  0.709  0.073  1.0
  Fe  Fe2  1  0.623  0.848  0.542  1.0
  Fe  Fe3  1  0.542  0.623  0.848  1.0
  Fe  Fe4  1  0.152  0.458  0.377  1.0
  Fe  Fe5  1  0.291  0.927  0.769  1.0
  Fe  Fe6  1  0.709  0.073  0.231  1.0
  Fe  Fe7  1  0.458  0.377  0.152  1.0
  Fe  Fe8  1  0.848  0.542  0.623  1.0
  Fe  Fe9  1  0.769  0.291  0.927  1.0
  Fe  Fe10  1  0.377  0.152  0.458  1.0
  Fe  Fe11  1  0.927  0.769  0.291  1.0
  O  O12  1  0.129  0.374  0.047  1.0
  O  O13  1  0.047  0.129  0.374  1.0
  O  O14  1  0.575  0.720  0.190  1.0
  O  O15  1  0.190  0.575  0.720  1.0
  O  O16  1  0.374  0.047  0.129  1.0
  O  O17  1  0.626  0.953  0.871  1.0
  O  O18  1  0.720  0.190  0.575  1.0
  O  O19  1  0.280  0.810  0.425  1.0
  O  O20  1  0.425  0.280  0.810  1.0
  O  O21  1  0.810  0.425  0.280  1.0
  O  O22  1  0.953  0.871  0.626  1.0
  O  O23  1  0.871  0.626  0.953  1.0
  O  O24  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Fe12O13 crystallizes in the trigonal R-3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(2) and three equivalent Fe(1) atoms to form OFe5 square pyramids that share corners with three equivalent O(2)Fe6 octahedra, corners with six equivalent O(1)Fe5 square pyramids,  an edgeedge with one O(3)Fe6 octahedra, edges with six equivalent O(2)Fe6 octahedra, and  an edgeedge with one O(1)Fe5 square pyramid. The corner-sharing octahedral tilt angles range from 5-12°. In the second O site, O(2) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form OFe6 octahedra that share  a cornercorner with one O(3)Fe6 octahedra, corners with two equivalent O(2)Fe6 octahedra, corners with three equivalent O(1)Fe5 square pyramids,  an edgeedge with one O(3)Fe6 octahedra, edges with five equivalent O(2)Fe6 octahedra, and edges with six equivalent O(1)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the third O site, O(3) is bonded to six equivalent Fe(2) atoms to form OFe6 octahedra that share corners with six equivalent O(2)Fe6 octahedra, edges with six equivalent O(2)Fe6 octahedra, and edges with six equivalent O(1)Fe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Fe12O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   6.875
_cell_angle_alpha   107.394
_cell_angle_beta   107.394
_cell_angle_gamma   107.394
_symmetry_Int_Tables_number   1
_cell_volume   267.676
_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  0.073  0.231  0.709  1.0
  Fe  Fe1  1  0.231  0.709  0.073  1.0
  Fe  Fe2  1  0.623  0.848  0.542  1.0
  Fe  Fe3  1  0.542  0.623  0.848  1.0
  Fe  Fe4  1  0.152  0.458  0.377  1.0
  Fe  Fe5  1  0.291  0.927  0.769  1.0
  Fe  Fe6  1  0.709  0.073  0.231  1.0
  Fe  Fe7  1  0.458  0.377  0.152  1.0
  Fe  Fe8  1  0.848  0.542  0.623  1.0
  Fe  Fe9  1  0.769  0.291  0.927  1.0
  Fe  Fe10  1  0.377  0.152  0.458  1.0
  Fe  Fe11  1  0.927  0.769  0.291  1.0
  O  O12  1  0.129  0.374  0.047  1.0
  O  O13  1  0.047  0.129  0.374  1.0
  O  O14  1  0.575  0.720  0.190  1.0
  O  O15  1  0.190  0.575  0.720  1.0
  O  O16  1  0.374  0.047  0.129  1.0
  O  O17  1  0.626  0.953  0.871  1.0
  O  O18  1  0.720  0.190  0.575  1.0
  O  O19  1  0.280  0.810  0.425  1.0
  O  O20  1  0.425  0.280  0.810  1.0
  O  O21  1  0.810  0.425  0.280  1.0
  O  O22  1  0.953  0.871  0.626  1.0
  O  O23  1  0.871  0.626  0.953  1.0
  O  O24  1  0.500  0.500  0.500  1.0
[/CIF]
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