The structure described by Ni(N4O3)2 crystallizes in the cubic Fm-3m space group. Ni(1) is bonded to six equivalent N(1) atoms to form NiN6 octahedra that share edges with twelve equivalent O(1)N6 octahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent O(1) atoms to form NO6 octahedra that share corners with six equivalent N(2)O6 octahedra and edges with twelve equivalent N(1)NiO4 square pyramids. The corner-sharing octahedra are not tilted. In the second N site, N(1) is bonded to one Ni(1) and four equivalent O(1) atoms to form NNiO4 square pyramids that share corners with nine equivalent N(1)NiO4 square pyramids, edges with four equivalent N(2)O6 octahedra, and edges with four equivalent N(1)NiO4 square pyramids. O(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form ON6 octahedra that share corners with six equivalent O(1)N6 octahedra, edges with two equivalent Ni(1)N6 octahedra, and edges with eight equivalent O(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Ni(N4O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   5.549
_cell_length_c   5.549
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   120.828
_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
  N  N1  1  0.239  0.761  0.239  1.0
  N  N2  1  0.761  0.239  0.761  1.0
  N  N3  1  0.239  0.239  0.761  1.0
  N  N4  1  0.761  0.761  0.239  1.0
  N  N5  1  0.761  0.239  0.239  1.0
  N  N6  1  0.239  0.761  0.761  1.0
  N  N7  1  0.750  0.750  0.750  1.0
  N  N8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.000  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.500  1.0
  O  O13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by Ni(N4O3)2 crystallizes in the cubic Fm-3m space group. Ni(1) is bonded to six equivalent N(1) atoms to form NiN6 octahedra that share edges with twelve equivalent O(1)N6 octahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent O(1) atoms to form NO6 octahedra that share corners with six equivalent N(2)O6 octahedra and edges with twelve equivalent N(1)NiO4 square pyramids. The corner-sharing octahedra are not tilted. In the second N site, N(1) is bonded to one Ni(1) and four equivalent O(1) atoms to form NNiO4 square pyramids that share corners with nine equivalent N(1)NiO4 square pyramids, edges with four equivalent N(2)O6 octahedra, and edges with four equivalent N(1)NiO4 square pyramids. O(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form ON6 octahedra that share corners with six equivalent O(1)N6 octahedra, edges with two equivalent Ni(1)N6 octahedra, and edges with eight equivalent O(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Ni(N4O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   5.549
_cell_length_c   5.549
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   120.828
_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
  N  N1  1  0.239  0.761  0.239  1.0
  N  N2  1  0.761  0.239  0.761  1.0
  N  N3  1  0.239  0.239  0.761  1.0
  N  N4  1  0.761  0.761  0.239  1.0
  N  N5  1  0.761  0.239  0.239  1.0
  N  N6  1  0.239  0.761  0.761  1.0
  N  N7  1  0.750  0.750  0.750  1.0
  N  N8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.000  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.500  1.0
  O  O13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
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