The material described by Ni3O4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing NiO6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the second O site, O(1) is bonded in a see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.852
_cell_length_b   5.055
_cell_length_c   5.057
_cell_angle_alpha   107.854
_cell_angle_beta   89.964
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   69.403
_cell_formula_units_Z   1
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  1.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  O  O3  1  0.000  0.794  0.294  1.0
  O  O4  1  1.000  0.206  0.706  1.0
  O  O5  1  0.500  0.772  0.728  1.0
  O  O6  1  0.500  0.228  0.272  1.0
[/CIF]
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The material described by Ni3O4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing NiO6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the second O site, O(1) is bonded in a see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.852
_cell_length_b   5.055
_cell_length_c   5.057
_cell_angle_alpha   107.854
_cell_angle_beta   89.964
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   69.403
_cell_formula_units_Z   1
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  1.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  O  O3  1  0.000  0.794  0.294  1.0
  O  O4  1  1.000  0.206  0.706  1.0
  O  O5  1  0.500  0.772  0.728  1.0
  O  O6  1  0.500  0.228  0.272  1.0
[/CIF]
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