The material described by Co3O4 is Hausmannite structured and crystallizes in the orthorhombic Imma space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Co(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the second O site, O(2) is bonded to one Co(1), one Co(2), and two equivalent Co(3) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. is represented by the CIF card [CIF]
data_Co3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.860
_cell_length_b   6.117
_cell_length_c   5.860
_cell_angle_alpha   58.535
_cell_angle_beta   61.597
_cell_angle_gamma   58.537
_symmetry_Int_Tables_number   1
_cell_volume   146.742
_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  0.125  1.0
  Co  Co1  1  0.125  0.625  0.625  1.0
  Co  Co2  1  0.255  0.245  0.255  1.0
  Co  Co3  1  0.995  0.005  0.995  1.0
  Co  Co4  1  0.625  0.125  0.625  1.0
  Co  Co5  1  0.625  0.625  0.625  1.0
  O  O6  1  0.390  0.843  0.390  1.0
  O  O7  1  0.406  0.864  0.866  1.0
  O  O8  1  0.384  0.386  0.844  1.0
  O  O9  1  0.844  0.386  0.384  1.0
  O  O10  1  0.390  0.377  0.390  1.0
  O  O11  1  0.866  0.864  0.406  1.0
  O  O12  1  0.860  0.407  0.860  1.0
  O  O13  1  0.860  0.873  0.860  1.0
[/CIF]
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The material described by Co3O4 is Hausmannite structured and crystallizes in the orthorhombic Imma space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Co(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the second O site, O(2) is bonded to one Co(1), one Co(2), and two equivalent Co(3) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. is represented by the CIF card [CIF]
data_Co3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.860
_cell_length_b   6.117
_cell_length_c   5.860
_cell_angle_alpha   58.535
_cell_angle_beta   61.597
_cell_angle_gamma   58.537
_symmetry_Int_Tables_number   1
_cell_volume   146.742
_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  0.125  1.0
  Co  Co1  1  0.125  0.625  0.625  1.0
  Co  Co2  1  0.255  0.245  0.255  1.0
  Co  Co3  1  0.995  0.005  0.995  1.0
  Co  Co4  1  0.625  0.125  0.625  1.0
  Co  Co5  1  0.625  0.625  0.625  1.0
  O  O6  1  0.390  0.843  0.390  1.0
  O  O7  1  0.406  0.864  0.866  1.0
  O  O8  1  0.384  0.386  0.844  1.0
  O  O9  1  0.844  0.386  0.384  1.0
  O  O10  1  0.390  0.377  0.390  1.0
  O  O11  1  0.866  0.864  0.406  1.0
  O  O12  1  0.860  0.407  0.860  1.0
  O  O13  1  0.860  0.873  0.860  1.0
[/CIF]
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