The compound described by Na3NiO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent Na(2)O4 trigonal pyramids, corners with three equivalent Ni(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(2)O4 trigonal pyramids, and edges with two equivalent Ni(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form NaO4 trigonal pyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Ni(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Na(2)O4 trigonal pyramid. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted NiO4 trigonal pyramids that share corners with three equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Na(2)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(1)O4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Ni(1) atom. In the second O site, O(2) is bonded to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Ni(1) atom to form distorted edge-sharing ONa5Ni octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Na3NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.797
_cell_length_c   6.272
_cell_angle_alpha   115.255
_cell_angle_beta   89.119
_cell_angle_gamma   94.026
_symmetry_Int_Tables_number   1
_cell_volume   186.723
_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
  Na  Na0  1  0.942  0.771  0.557  1.0
  Na  Na1  1  0.859  0.764  0.017  1.0
  Na  Na2  1  0.563  0.261  0.257  1.0
  Na  Na3  1  0.437  0.739  0.743  1.0
  Na  Na4  1  0.141  0.236  0.983  1.0
  Na  Na5  1  0.058  0.229  0.443  1.0
  Ni  Ni6  1  0.628  0.187  0.689  1.0
  Ni  Ni7  1  0.372  0.813  0.311  1.0
  O  O8  1  0.759  0.095  0.900  1.0
  O  O9  1  0.745  0.468  0.653  1.0
  O  O10  1  0.693  0.921  0.372  1.0
  O  O11  1  0.307  0.079  0.628  1.0
  O  O12  1  0.255  0.532  0.347  1.0
  O  O13  1  0.241  0.905  0.100  1.0
[/CIF]
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The compound described by Na3NiO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent Na(2)O4 trigonal pyramids, corners with three equivalent Ni(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, edges with two equivalent Na(2)O4 trigonal pyramids, and edges with two equivalent Ni(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form NaO4 trigonal pyramids that share corners with two equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Ni(1)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Na(2)O4 trigonal pyramid. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted NiO4 trigonal pyramids that share corners with three equivalent Na(1)O5 trigonal bipyramids, corners with five equivalent Na(2)O4 trigonal pyramids, edges with two equivalent Na(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(1)O4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Ni(1) atom. In the second O site, O(2) is bonded to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Ni(1) atom to form distorted edge-sharing ONa5Ni octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Na3NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.797
_cell_length_c   6.272
_cell_angle_alpha   115.255
_cell_angle_beta   89.119
_cell_angle_gamma   94.026
_symmetry_Int_Tables_number   1
_cell_volume   186.723
_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
  Na  Na0  1  0.942  0.771  0.557  1.0
  Na  Na1  1  0.859  0.764  0.017  1.0
  Na  Na2  1  0.563  0.261  0.257  1.0
  Na  Na3  1  0.437  0.739  0.743  1.0
  Na  Na4  1  0.141  0.236  0.983  1.0
  Na  Na5  1  0.058  0.229  0.443  1.0
  Ni  Ni6  1  0.628  0.187  0.689  1.0
  Ni  Ni7  1  0.372  0.813  0.311  1.0
  O  O8  1  0.759  0.095  0.900  1.0
  O  O9  1  0.745  0.468  0.653  1.0
  O  O10  1  0.693  0.921  0.372  1.0
  O  O11  1  0.307  0.079  0.628  1.0
  O  O12  1  0.255  0.532  0.347  1.0
  O  O13  1  0.241  0.905  0.100  1.0
[/CIF]
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