The material described by Ni2O3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form ONi6 octahedra that share corners with four equivalent O(3)Ni5 square pyramids, edges with two equivalent O(1)Ni6 octahedra, and edges with six equivalent O(3)Ni5 square pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to two equivalent Ni(2) and three equivalent Ni(1) atoms to form ONi5 square pyramids that share corners with two equivalent O(1)Ni6 octahedra, edges with three equivalent O(1)Ni6 octahedra, and edges with four equivalent O(3)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.903
_cell_length_b   5.066
_cell_length_c   14.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.649
_symmetry_Int_Tables_number   1
_cell_volume   205.354
_cell_formula_units_Z   4
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  0.863  0.727  0.047  1.0
  Ni  Ni1  1  0.137  0.273  0.953  1.0
  Ni  Ni2  1  0.863  0.727  0.453  1.0
  Ni  Ni3  1  0.137  0.273  0.547  1.0
  Ni  Ni4  1  0.406  0.812  0.635  1.0
  Ni  Ni5  1  0.594  0.188  0.365  1.0
  Ni  Ni6  1  0.594  0.188  0.135  1.0
  Ni  Ni7  1  0.406  0.812  0.865  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.032  0.063  0.843  1.0
  O  O11  1  0.968  0.937  0.157  1.0
  O  O12  1  0.968  0.937  0.343  1.0
  O  O13  1  0.032  0.063  0.657  1.0
  O  O14  1  0.780  0.561  0.923  1.0
  O  O15  1  0.220  0.439  0.077  1.0
  O  O16  1  0.220  0.439  0.423  1.0
  O  O17  1  0.780  0.561  0.577  1.0
  O  O18  1  0.325  0.651  0.750  1.0
  O  O19  1  0.675  0.349  0.250  1.0
[/CIF]
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The material described by Ni2O3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form ONi6 octahedra that share corners with four equivalent O(3)Ni5 square pyramids, edges with two equivalent O(1)Ni6 octahedra, and edges with six equivalent O(3)Ni5 square pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to two equivalent Ni(2) and three equivalent Ni(1) atoms to form ONi5 square pyramids that share corners with two equivalent O(1)Ni6 octahedra, edges with three equivalent O(1)Ni6 octahedra, and edges with four equivalent O(3)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.903
_cell_length_b   5.066
_cell_length_c   14.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.649
_symmetry_Int_Tables_number   1
_cell_volume   205.354
_cell_formula_units_Z   4
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  0.863  0.727  0.047  1.0
  Ni  Ni1  1  0.137  0.273  0.953  1.0
  Ni  Ni2  1  0.863  0.727  0.453  1.0
  Ni  Ni3  1  0.137  0.273  0.547  1.0
  Ni  Ni4  1  0.406  0.812  0.635  1.0
  Ni  Ni5  1  0.594  0.188  0.365  1.0
  Ni  Ni6  1  0.594  0.188  0.135  1.0
  Ni  Ni7  1  0.406  0.812  0.865  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.032  0.063  0.843  1.0
  O  O11  1  0.968  0.937  0.157  1.0
  O  O12  1  0.968  0.937  0.343  1.0
  O  O13  1  0.032  0.063  0.657  1.0
  O  O14  1  0.780  0.561  0.923  1.0
  O  O15  1  0.220  0.439  0.077  1.0
  O  O16  1  0.220  0.439  0.423  1.0
  O  O17  1  0.780  0.561  0.577  1.0
  O  O18  1  0.325  0.651  0.750  1.0
  O  O19  1  0.675  0.349  0.250  1.0
[/CIF]
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