The compound described by Fe5O8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m 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 FeO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to four equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second O site, O(1) is bonded to one Fe(2) and three 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_Fe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.013
_cell_length_b   6.013
_cell_length_c   6.013
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   153.720
_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  0.613  0.129  0.129  1.0
  Fe  Fe1  1  0.129  0.613  0.129  1.0
  Fe  Fe2  1  0.129  0.129  0.613  1.0
  Fe  Fe3  1  0.129  0.129  0.129  1.0
  Fe  Fe4  1  0.750  0.750  0.750  1.0
  O  O5  1  0.352  0.883  0.883  1.0
  O  O6  1  0.883  0.352  0.883  1.0
  O  O7  1  0.883  0.883  0.352  1.0
  O  O8  1  0.883  0.883  0.883  1.0
  O  O9  1  0.914  0.362  0.362  1.0
  O  O10  1  0.362  0.914  0.362  1.0
  O  O11  1  0.362  0.362  0.914  1.0
  O  O12  1  0.362  0.362  0.362  1.0
[/CIF]
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The compound described by Fe5O8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m 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 FeO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to four equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second O site, O(1) is bonded to one Fe(2) and three 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_Fe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.013
_cell_length_b   6.013
_cell_length_c   6.013
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   153.720
_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  0.613  0.129  0.129  1.0
  Fe  Fe1  1  0.129  0.613  0.129  1.0
  Fe  Fe2  1  0.129  0.129  0.613  1.0
  Fe  Fe3  1  0.129  0.129  0.129  1.0
  Fe  Fe4  1  0.750  0.750  0.750  1.0
  O  O5  1  0.352  0.883  0.883  1.0
  O  O6  1  0.883  0.352  0.883  1.0
  O  O7  1  0.883  0.883  0.352  1.0
  O  O8  1  0.883  0.883  0.883  1.0
  O  O9  1  0.914  0.362  0.362  1.0
  O  O10  1  0.362  0.914  0.362  1.0
  O  O11  1  0.362  0.362  0.914  1.0
  O  O12  1  0.362  0.362  0.362  1.0
[/CIF]
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