The material structure described by Fe3O4 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-41°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded to one Fe(1), one Fe(4), and two equivalent Fe(6) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(5) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(2), one Fe(6), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(3) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(5) and two equivalent Fe(6) atoms. is represented by the CIF card [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.013
_cell_length_b   10.057
_cell_length_c   10.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.014
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.963
_cell_formula_units_Z   4
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  0.279  0.377  0.251  1.0
  Fe  Fe1  1  0.272  0.124  0.750  1.0
  Fe  Fe2  1  0.721  0.877  0.249  1.0
  Fe  Fe3  1  0.728  0.624  0.750  1.0
  Fe  Fe4  1  0.246  0.121  0.073  1.0
  Fe  Fe5  1  0.754  0.621  0.427  1.0
  Fe  Fe6  1  0.246  0.382  0.927  1.0
  Fe  Fe7  1  0.754  0.882  0.573  1.0
  Fe  Fe8  1  0.753  0.880  0.926  1.0
  Fe  Fe9  1  0.754  0.620  0.073  1.0
  Fe  Fe10  1  0.247  0.380  0.574  1.0
  Fe  Fe11  1  0.246  0.120  0.427  1.0
  O  O12  1  0.253  0.187  0.251  1.0
  O  O13  1  0.253  0.312  0.751  1.0
  O  O14  1  0.747  0.687  0.249  1.0
  O  O15  1  0.747  0.812  0.749  1.0
  O  O16  1  0.253  0.488  0.102  1.0
  O  O17  1  0.252  0.010  0.897  1.0
  O  O18  1  0.747  0.988  0.398  1.0
  O  O19  1  0.748  0.510  0.603  1.0
  O  O20  1  0.747  0.511  0.898  1.0
  O  O21  1  0.748  0.989  0.099  1.0
  O  O22  1  0.253  0.011  0.602  1.0
  O  O23  1  0.252  0.489  0.401  1.0
  O  O24  1  0.750  0.250  0.001  1.0
  O  O25  1  0.250  0.750  0.499  1.0
  O  O26  1  0.252  0.749  0.999  1.0
  O  O27  1  0.748  0.249  0.501  1.0
[/CIF]
.
The material structure described by Fe3O4 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-41°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 1-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded to one Fe(1), one Fe(4), and two equivalent Fe(6) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(5) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(2), one Fe(6), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(3) and two equivalent Fe(4) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(5) and two equivalent Fe(6) atoms. is represented by the CIF card [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.013
_cell_length_b   10.057
_cell_length_c   10.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.014
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.963
_cell_formula_units_Z   4
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  0.279  0.377  0.251  1.0
  Fe  Fe1  1  0.272  0.124  0.750  1.0
  Fe  Fe2  1  0.721  0.877  0.249  1.0
  Fe  Fe3  1  0.728  0.624  0.750  1.0
  Fe  Fe4  1  0.246  0.121  0.073  1.0
  Fe  Fe5  1  0.754  0.621  0.427  1.0
  Fe  Fe6  1  0.246  0.382  0.927  1.0
  Fe  Fe7  1  0.754  0.882  0.573  1.0
  Fe  Fe8  1  0.753  0.880  0.926  1.0
  Fe  Fe9  1  0.754  0.620  0.073  1.0
  Fe  Fe10  1  0.247  0.380  0.574  1.0
  Fe  Fe11  1  0.246  0.120  0.427  1.0
  O  O12  1  0.253  0.187  0.251  1.0
  O  O13  1  0.253  0.312  0.751  1.0
  O  O14  1  0.747  0.687  0.249  1.0
  O  O15  1  0.747  0.812  0.749  1.0
  O  O16  1  0.253  0.488  0.102  1.0
  O  O17  1  0.252  0.010  0.897  1.0
  O  O18  1  0.747  0.988  0.398  1.0
  O  O19  1  0.748  0.510  0.603  1.0
  O  O20  1  0.747  0.511  0.898  1.0
  O  O21  1  0.748  0.989  0.099  1.0
  O  O22  1  0.253  0.011  0.602  1.0
  O  O23  1  0.252  0.489  0.401  1.0
  O  O24  1  0.750  0.250  0.001  1.0
  O  O25  1  0.250  0.750  0.499  1.0
  O  O26  1  0.252  0.749  0.999  1.0
  O  O27  1  0.748  0.249  0.501  1.0
[/CIF]
.