The compound described by Na6Mg(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 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ni(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(2), one Mg(1), 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), one Mg(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing ONa5MgNi pentagonal bipyramids. 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_Na6Mg(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.805
_cell_length_b   6.174
_cell_length_c   6.107
_cell_angle_alpha   68.863
_cell_angle_beta   95.423
_cell_angle_gamma   88.567
_symmetry_Int_Tables_number   1
_cell_volume   202.820
_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  0.038  0.776  0.444  1.0
  Na  Na1  1  0.220  0.877  0.989  1.0
  Na  Na2  1  0.394  0.350  0.695  1.0
  Na  Na3  1  0.606  0.650  0.305  1.0
  Na  Na4  1  0.780  0.123  0.011  1.0
  Na  Na5  1  0.962  0.224  0.556  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.379  0.190  0.304  1.0
  Ni  Ni8  1  0.621  0.810  0.696  1.0
  O  O9  1  0.183  0.222  0.012  1.0
  O  O10  1  0.230  0.500  0.292  1.0
  O  O11  1  0.304  0.959  0.619  1.0
  O  O12  1  0.696  0.041  0.381  1.0
  O  O13  1  0.770  0.500  0.708  1.0
  O  O14  1  0.817  0.778  0.988  1.0
[/CIF]
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The compound described by Na6Mg(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 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ni(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(2), one Mg(1), 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), one Mg(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing ONa5MgNi pentagonal bipyramids. 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_Na6Mg(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.805
_cell_length_b   6.174
_cell_length_c   6.107
_cell_angle_alpha   68.863
_cell_angle_beta   95.423
_cell_angle_gamma   88.567
_symmetry_Int_Tables_number   1
_cell_volume   202.820
_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  0.038  0.776  0.444  1.0
  Na  Na1  1  0.220  0.877  0.989  1.0
  Na  Na2  1  0.394  0.350  0.695  1.0
  Na  Na3  1  0.606  0.650  0.305  1.0
  Na  Na4  1  0.780  0.123  0.011  1.0
  Na  Na5  1  0.962  0.224  0.556  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.379  0.190  0.304  1.0
  Ni  Ni8  1  0.621  0.810  0.696  1.0
  O  O9  1  0.183  0.222  0.012  1.0
  O  O10  1  0.230  0.500  0.292  1.0
  O  O11  1  0.304  0.959  0.619  1.0
  O  O12  1  0.696  0.041  0.381  1.0
  O  O13  1  0.770  0.500  0.708  1.0
  O  O14  1  0.817  0.778  0.988  1.0
[/CIF]
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