The material structure described by Ni3O4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(2) and three equivalent Ni(3) atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the second O site, O(2) is bonded in a see-saw-like geometry to one Ni(2), one Ni(4), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ni(2) and three equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ni3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.738
_cell_length_b   9.738
_cell_length_c   5.094
_cell_angle_alpha   87.879
_cell_angle_beta   87.879
_cell_angle_gamma   17.142
_symmetry_Int_Tables_number   1
_cell_volume   142.281
_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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.626  0.626  0.133  1.0
  Ni  Ni2  1  0.257  0.257  0.251  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.743  0.743  0.749  1.0
  Ni  Ni5  1  0.374  0.374  0.867  1.0
  O  O6  1  0.810  0.810  0.046  1.0
  O  O7  1  0.448  0.448  0.148  1.0
  O  O8  1  0.058  0.058  0.291  1.0
  O  O9  1  0.699  0.699  0.401  1.0
  O  O10  1  0.301  0.301  0.599  1.0
  O  O11  1  0.942  0.942  0.709  1.0
  O  O12  1  0.552  0.552  0.852  1.0
  O  O13  1  0.190  0.190  0.954  1.0
[/CIF]
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The material structure described by Ni3O4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(2) and three equivalent Ni(3) atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the second O site, O(2) is bonded in a see-saw-like geometry to one Ni(2), one Ni(4), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ni(2) and three equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ni3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.738
_cell_length_b   9.738
_cell_length_c   5.094
_cell_angle_alpha   87.879
_cell_angle_beta   87.879
_cell_angle_gamma   17.142
_symmetry_Int_Tables_number   1
_cell_volume   142.281
_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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.626  0.626  0.133  1.0
  Ni  Ni2  1  0.257  0.257  0.251  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.743  0.743  0.749  1.0
  Ni  Ni5  1  0.374  0.374  0.867  1.0
  O  O6  1  0.810  0.810  0.046  1.0
  O  O7  1  0.448  0.448  0.148  1.0
  O  O8  1  0.058  0.058  0.291  1.0
  O  O9  1  0.699  0.699  0.401  1.0
  O  O10  1  0.301  0.301  0.599  1.0
  O  O11  1  0.942  0.942  0.709  1.0
  O  O12  1  0.552  0.552  0.852  1.0
  O  O13  1  0.190  0.190  0.954  1.0
[/CIF]
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