The compound described by Na4Mg(NiO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Ni(1)O5 trigonal bipyramids and edges with two equivalent Ni(1)O5 trigonal bipyramids. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent Na(2)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and edges with two equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-72°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), one Mg(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and two equivalent Ni(1) atoms to form distorted ONa4MgNi2 pentagonal bipyramids that share corners with three equivalent O(2)Na4MgNi2 pentagonal bipyramids,  a cornercorner with one O(3)Na3MgNi trigonal bipyramid, edges with two equivalent O(2)Na4MgNi2 pentagonal bipyramids, edges with three equivalent O(3)Na3MgNi trigonal bipyramids, and  a faceface with one O(3)Na3MgNi trigonal bipyramid. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Ni(1) atom to form distorted ONa3MgNi trigonal bipyramids that share  a cornercorner with one O(2)Na4MgNi2 pentagonal bipyramid, corners with three equivalent O(3)Na3MgNi trigonal bipyramids, edges with three equivalent O(2)Na4MgNi2 pentagonal bipyramids, and  a faceface with one O(2)Na4MgNi2 pentagonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Mg(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.492
_cell_length_b   5.584
_cell_length_c   6.583
_cell_angle_alpha   65.722
_cell_angle_beta   107.468
_cell_angle_gamma   71.363
_symmetry_Int_Tables_number   1
_cell_volume   151.033
_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
  Na  Na0  1  0.080  0.201  0.609  1.0
  Na  Na1  1  0.920  0.799  0.391  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.709  0.605  0.001  1.0
  Ni  Ni6  1  0.291  0.395  0.999  1.0
  O  O7  1  0.331  0.703  0.753  1.0
  O  O8  1  0.102  0.482  0.241  1.0
  O  O9  1  0.403  0.974  0.208  1.0
  O  O10  1  0.898  0.518  0.759  1.0
  O  O11  1  0.597  0.026  0.792  1.0
  O  O12  1  0.669  0.297  0.247  1.0
[/CIF]
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The compound described by Na4Mg(NiO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Ni(1)O5 trigonal bipyramids and edges with two equivalent Ni(1)O5 trigonal bipyramids. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent Na(2)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and edges with two equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-72°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), one Mg(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and two equivalent Ni(1) atoms to form distorted ONa4MgNi2 pentagonal bipyramids that share corners with three equivalent O(2)Na4MgNi2 pentagonal bipyramids,  a cornercorner with one O(3)Na3MgNi trigonal bipyramid, edges with two equivalent O(2)Na4MgNi2 pentagonal bipyramids, edges with three equivalent O(3)Na3MgNi trigonal bipyramids, and  a faceface with one O(3)Na3MgNi trigonal bipyramid. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Ni(1) atom to form distorted ONa3MgNi trigonal bipyramids that share  a cornercorner with one O(2)Na4MgNi2 pentagonal bipyramid, corners with three equivalent O(3)Na3MgNi trigonal bipyramids, edges with three equivalent O(2)Na4MgNi2 pentagonal bipyramids, and  a faceface with one O(2)Na4MgNi2 pentagonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Mg(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.492
_cell_length_b   5.584
_cell_length_c   6.583
_cell_angle_alpha   65.722
_cell_angle_beta   107.468
_cell_angle_gamma   71.363
_symmetry_Int_Tables_number   1
_cell_volume   151.033
_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
  Na  Na0  1  0.080  0.201  0.609  1.0
  Na  Na1  1  0.920  0.799  0.391  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.709  0.605  0.001  1.0
  Ni  Ni6  1  0.291  0.395  0.999  1.0
  O  O7  1  0.331  0.703  0.753  1.0
  O  O8  1  0.102  0.482  0.241  1.0
  O  O9  1  0.403  0.974  0.208  1.0
  O  O10  1  0.898  0.518  0.759  1.0
  O  O11  1  0.597  0.026  0.792  1.0
  O  O12  1  0.669  0.297  0.247  1.0
[/CIF]
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