The compound described by Fe3O4 is Hausmannite structured and crystallizes in the orthorhombic Pbcm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(3)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O4 tetrahedra, corners with four equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(6) atoms. In the second O site, O(6) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(5) atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(5) atoms. In the sixth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(4), 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   6.062
_cell_length_b   6.071
_cell_length_c   6.071
_cell_angle_alpha   60.161
_cell_angle_beta   60.048
_cell_angle_gamma   60.048
_symmetry_Int_Tables_number   1
_cell_volume   158.280
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.125  0.125  0.125  1.0
  Fe  Fe2  1  1.000  0.500  0.500  1.0
  Fe  Fe3  1  0.875  0.875  0.875  1.0
  Fe  Fe4  1  0.500  1.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.267  0.746  0.746  1.0
  O  O7  1  0.745  0.744  0.266  1.0
  O  O8  1  0.740  0.746  0.746  1.0
  O  O9  1  0.733  0.254  0.254  1.0
  O  O10  1  0.745  0.266  0.744  1.0
  O  O11  1  0.255  0.734  0.256  1.0
  O  O12  1  0.255  0.256  0.734  1.0
  O  O13  1  0.260  0.254  0.254  1.0
[/CIF]
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The compound described by Fe3O4 is Hausmannite structured and crystallizes in the orthorhombic Pbcm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(3)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O4 tetrahedra, corners with four equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), and two equivalent Fe(6) atoms. In the second O site, O(6) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(5) atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(5) atoms. In the sixth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(4), 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   6.062
_cell_length_b   6.071
_cell_length_c   6.071
_cell_angle_alpha   60.161
_cell_angle_beta   60.048
_cell_angle_gamma   60.048
_symmetry_Int_Tables_number   1
_cell_volume   158.280
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.125  0.125  0.125  1.0
  Fe  Fe2  1  1.000  0.500  0.500  1.0
  Fe  Fe3  1  0.875  0.875  0.875  1.0
  Fe  Fe4  1  0.500  1.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.267  0.746  0.746  1.0
  O  O7  1  0.745  0.744  0.266  1.0
  O  O8  1  0.740  0.746  0.746  1.0
  O  O9  1  0.733  0.254  0.254  1.0
  O  O10  1  0.745  0.266  0.744  1.0
  O  O11  1  0.255  0.734  0.256  1.0
  O  O12  1  0.255  0.256  0.734  1.0
  O  O13  1  0.260  0.254  0.254  1.0
[/CIF]
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