The crystal structure described by Fe3O4 crystallizes in the monoclinic Cm space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.989
_cell_length_b   5.101
_cell_length_c   5.111
_cell_angle_alpha   106.507
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.714
_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  0.318  0.285  1.0
  Fe  Fe1  1  1.000  0.324  0.785  1.0
  Fe  Fe2  1  1.000  0.820  0.286  1.0
  O  O3  1  0.000  0.114  0.074  1.0
  O  O4  1  0.500  0.082  0.522  1.0
  O  O5  1  0.500  0.564  0.048  1.0
  O  O6  1  1.000  0.530  0.499  1.0
[/CIF]
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The crystal structure described by Fe3O4 crystallizes in the monoclinic Cm space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the third Fe site, Fe(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(4), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.989
_cell_length_b   5.101
_cell_length_c   5.111
_cell_angle_alpha   106.507
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.714
_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  0.318  0.285  1.0
  Fe  Fe1  1  1.000  0.324  0.785  1.0
  Fe  Fe2  1  1.000  0.820  0.286  1.0
  O  O3  1  0.000  0.114  0.074  1.0
  O  O4  1  0.500  0.082  0.522  1.0
  O  O5  1  0.500  0.564  0.048  1.0
  O  O6  1  1.000  0.530  0.499  1.0
[/CIF]
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