The material described by NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Ba2Na(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.324
_cell_length_b   8.448
_cell_length_c   7.034
_cell_angle_alpha   73.425
_cell_angle_beta   60.270
_cell_angle_gamma   46.306
_symmetry_Int_Tables_number   1
_cell_volume   346.415
_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
  Ba  Ba0  1  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.750  1.0
  Ba  Ba2  1  0.765  0.235  0.765  1.0
  Ba  Ba3  1  0.235  0.765  0.235  1.0
  Na  Na4  1  0.336  0.336  0.664  1.0
  Na  Na5  1  0.664  0.664  0.336  1.0
  Ni  Ni6  1  0.288  0.002  0.712  1.0
  Ni  Ni7  1  0.998  0.712  0.002  1.0
  Ni  Ni8  1  0.002  0.288  0.998  1.0
  Ni  Ni9  1  0.712  0.998  0.288  1.0
  Ni  Ni10  1  0.701  0.299  0.299  1.0
  Ni  Ni11  1  0.299  0.701  0.701  1.0
  O  O12  1  0.701  0.487  0.078  1.0
  O  O13  1  0.733  0.078  0.487  1.0
  O  O14  1  0.078  0.733  0.701  1.0
  O  O15  1  0.487  0.701  0.733  1.0
  O  O16  1  0.299  0.513  0.922  1.0
  O  O17  1  0.267  0.922  0.513  1.0
  O  O18  1  0.305  0.082  0.918  1.0
  O  O19  1  0.513  0.299  0.267  1.0
  O  O20  1  0.082  0.305  0.695  1.0
  O  O21  1  0.918  0.695  0.305  1.0
  O  O22  1  0.695  0.918  0.082  1.0
  O  O23  1  0.922  0.267  0.299  1.0
[/CIF]
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The material described by NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Ba2Na(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.324
_cell_length_b   8.448
_cell_length_c   7.034
_cell_angle_alpha   73.425
_cell_angle_beta   60.270
_cell_angle_gamma   46.306
_symmetry_Int_Tables_number   1
_cell_volume   346.415
_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
  Ba  Ba0  1  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.750  1.0
  Ba  Ba2  1  0.765  0.235  0.765  1.0
  Ba  Ba3  1  0.235  0.765  0.235  1.0
  Na  Na4  1  0.336  0.336  0.664  1.0
  Na  Na5  1  0.664  0.664  0.336  1.0
  Ni  Ni6  1  0.288  0.002  0.712  1.0
  Ni  Ni7  1  0.998  0.712  0.002  1.0
  Ni  Ni8  1  0.002  0.288  0.998  1.0
  Ni  Ni9  1  0.712  0.998  0.288  1.0
  Ni  Ni10  1  0.701  0.299  0.299  1.0
  Ni  Ni11  1  0.299  0.701  0.701  1.0
  O  O12  1  0.701  0.487  0.078  1.0
  O  O13  1  0.733  0.078  0.487  1.0
  O  O14  1  0.078  0.733  0.701  1.0
  O  O15  1  0.487  0.701  0.733  1.0
  O  O16  1  0.299  0.513  0.922  1.0
  O  O17  1  0.267  0.922  0.513  1.0
  O  O18  1  0.305  0.082  0.918  1.0
  O  O19  1  0.513  0.299  0.267  1.0
  O  O20  1  0.082  0.305  0.695  1.0
  O  O21  1  0.918  0.695  0.305  1.0
  O  O22  1  0.695  0.918  0.082  1.0
  O  O23  1  0.922  0.267  0.299  1.0
[/CIF]
.