The material described by Fe7O8 crystallizes in the cubic Fm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Fe site, Fe(2) is bonded to six equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Fe(2) and four equivalent Fe(1) atoms to form OFe5 square pyramids that share corners with nine equivalent O(2)Fe5 square pyramids, edges with four equivalent O(1)Fe6 octahedra, and edges with four equivalent O(2)Fe5 square pyramids. In the second O site, O(1) is bonded to six equivalent Fe(1) atoms to form OFe6 octahedra that share corners with six equivalent O(1)Fe6 octahedra and edges with twelve equivalent O(2)Fe5 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Fe7O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.134
_cell_length_b   6.134
_cell_length_c   6.134
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   163.170
_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  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.250  0.250  0.250  1.0
  O  O8  1  0.736  0.264  0.264  1.0
  O  O9  1  0.264  0.264  0.736  1.0
  O  O10  1  0.264  0.736  0.264  1.0
  O  O11  1  0.736  0.264  0.736  1.0
  O  O12  1  0.736  0.736  0.264  1.0
  O  O13  1  0.264  0.736  0.736  1.0
  O  O14  1  0.750  0.750  0.750  1.0
[/CIF]
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The material described by Fe7O8 crystallizes in the cubic Fm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Fe site, Fe(2) is bonded to six equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Fe(2) and four equivalent Fe(1) atoms to form OFe5 square pyramids that share corners with nine equivalent O(2)Fe5 square pyramids, edges with four equivalent O(1)Fe6 octahedra, and edges with four equivalent O(2)Fe5 square pyramids. In the second O site, O(1) is bonded to six equivalent Fe(1) atoms to form OFe6 octahedra that share corners with six equivalent O(1)Fe6 octahedra and edges with twelve equivalent O(2)Fe5 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Fe7O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.134
_cell_length_b   6.134
_cell_length_c   6.134
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   163.170
_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  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.250  0.250  0.250  1.0
  O  O8  1  0.736  0.264  0.264  1.0
  O  O9  1  0.264  0.264  0.736  1.0
  O  O10  1  0.264  0.736  0.264  1.0
  O  O11  1  0.736  0.264  0.736  1.0
  O  O12  1  0.736  0.736  0.264  1.0
  O  O13  1  0.264  0.736  0.736  1.0
  O  O14  1  0.750  0.750  0.750  1.0
[/CIF]
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