The crystal structure described by Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are four 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(2), and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. 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(3) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.085
_cell_length_c   6.049
_cell_angle_alpha   60.101
_cell_angle_beta   59.263
_cell_angle_gamma   59.664
_symmetry_Int_Tables_number   1
_cell_volume   156.847
_cell_formula_units_Z   2
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  0.869  0.881  0.867  1.0
  Fe  Fe1  1  0.004  0.498  0.498  1.0
  Fe  Fe2  1  0.500  0.497  0.498  1.0
  Fe  Fe3  1  0.133  0.118  0.130  1.0
  Fe  Fe4  1  0.502  0.994  0.501  1.0
  Fe  Fe5  1  0.502  0.499  0.996  1.0
  O  O6  1  0.730  0.753  0.265  1.0
  O  O7  1  0.736  0.248  0.269  1.0
  O  O8  1  0.256  0.243  0.268  1.0
  O  O9  1  0.263  0.756  0.733  1.0
  O  O10  1  0.267  0.733  0.260  1.0
  O  O11  1  0.740  0.760  0.734  1.0
  O  O12  1  0.267  0.252  0.736  1.0
  O  O13  1  0.731  0.267  0.744  1.0
[/CIF]
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The crystal structure described by Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are four 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(2), and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. 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(3) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.085
_cell_length_c   6.049
_cell_angle_alpha   60.101
_cell_angle_beta   59.263
_cell_angle_gamma   59.664
_symmetry_Int_Tables_number   1
_cell_volume   156.847
_cell_formula_units_Z   2
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  0.869  0.881  0.867  1.0
  Fe  Fe1  1  0.004  0.498  0.498  1.0
  Fe  Fe2  1  0.500  0.497  0.498  1.0
  Fe  Fe3  1  0.133  0.118  0.130  1.0
  Fe  Fe4  1  0.502  0.994  0.501  1.0
  Fe  Fe5  1  0.502  0.499  0.996  1.0
  O  O6  1  0.730  0.753  0.265  1.0
  O  O7  1  0.736  0.248  0.269  1.0
  O  O8  1  0.256  0.243  0.268  1.0
  O  O9  1  0.263  0.756  0.733  1.0
  O  O10  1  0.267  0.733  0.260  1.0
  O  O11  1  0.740  0.760  0.734  1.0
  O  O12  1  0.267  0.252  0.736  1.0
  O  O13  1  0.731  0.267  0.744  1.0
[/CIF]
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