The structure described by Co3O4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the fourth Co site, Co(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 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 Co(1), one Co(3), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded to one Co(3), one Co(4), and two equivalent Co(2) atoms to form distorted corner-sharing OCo4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.879
_cell_length_b   5.940
_cell_length_c   5.877
_cell_angle_alpha   60.131
_cell_angle_beta   59.438
_cell_angle_gamma   60.121
_symmetry_Int_Tables_number   1
_cell_volume   144.750
_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
  Co  Co0  1  0.625  0.625  0.625  1.0
  Co  Co1  1  0.625  0.625  0.125  1.0
  Co  Co2  1  0.125  0.625  0.625  1.0
  Co  Co3  1  0.254  0.241  0.254  1.0
  Co  Co4  1  0.996  0.009  0.996  1.0
  Co  Co5  1  0.625  0.125  0.625  1.0
  O  O6  1  0.389  0.845  0.390  1.0
  O  O7  1  0.403  0.879  0.857  1.0
  O  O8  1  0.392  0.371  0.847  1.0
  O  O9  1  0.847  0.371  0.393  1.0
  O  O10  1  0.392  0.373  0.391  1.0
  O  O11  1  0.858  0.879  0.403  1.0
  O  O12  1  0.861  0.405  0.860  1.0
  O  O13  1  0.858  0.877  0.859  1.0
[/CIF]
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The structure described by Co3O4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the fourth Co site, Co(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 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 Co(1), one Co(3), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded to one Co(3), one Co(4), and two equivalent Co(2) atoms to form distorted corner-sharing OCo4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.879
_cell_length_b   5.940
_cell_length_c   5.877
_cell_angle_alpha   60.131
_cell_angle_beta   59.438
_cell_angle_gamma   60.121
_symmetry_Int_Tables_number   1
_cell_volume   144.750
_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
  Co  Co0  1  0.625  0.625  0.625  1.0
  Co  Co1  1  0.625  0.625  0.125  1.0
  Co  Co2  1  0.125  0.625  0.625  1.0
  Co  Co3  1  0.254  0.241  0.254  1.0
  Co  Co4  1  0.996  0.009  0.996  1.0
  Co  Co5  1  0.625  0.125  0.625  1.0
  O  O6  1  0.389  0.845  0.390  1.0
  O  O7  1  0.403  0.879  0.857  1.0
  O  O8  1  0.392  0.371  0.847  1.0
  O  O9  1  0.847  0.371  0.393  1.0
  O  O10  1  0.392  0.373  0.391  1.0
  O  O11  1  0.858  0.879  0.403  1.0
  O  O12  1  0.861  0.405  0.860  1.0
  O  O13  1  0.858  0.877  0.859  1.0
[/CIF]
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