The material described by Fe3O4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(4) atoms. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.984
_cell_length_b   5.050
_cell_length_c   5.214
_cell_angle_alpha   104.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   75.897
_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  1.000  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  1.000  1.0
  O  O3  1  1.000  0.293  0.793  1.0
  O  O4  1  0.500  0.761  0.782  1.0
  O  O5  1  0.000  0.707  0.207  1.0
  O  O6  1  0.500  0.239  0.218  1.0
[/CIF]
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The material described by Fe3O4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(4) atoms. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.984
_cell_length_b   5.050
_cell_length_c   5.214
_cell_angle_alpha   104.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   75.897
_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  1.000  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  1.000  1.0
  O  O3  1  1.000  0.293  0.793  1.0
  O  O4  1  0.500  0.761  0.782  1.0
  O  O5  1  0.000  0.707  0.207  1.0
  O  O6  1  0.500  0.239  0.218  1.0
[/CIF]
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