The compound described by NaBa3BiO6 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. Bi(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ba(2), and two equivalent Ba(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one O(3) atom to form a mixture of distorted corner and face-sharing OBa4O square pyramids. is represented by the CIF card [CIF]
data_Ba3NaBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.120
_cell_length_b   10.120
_cell_length_c   6.671
_cell_angle_alpha   85.465
_cell_angle_beta   85.465
_cell_angle_gamma   121.898
_symmetry_Int_Tables_number   1
_cell_volume   572.292
_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  0.562  0.830  0.252  1.0
  Ba  Ba1  1  0.289  0.711  0.750  1.0
  Ba  Ba2  1  0.170  0.438  0.248  1.0
  Ba  Ba3  1  0.438  0.170  0.748  1.0
  Ba  Ba4  1  0.711  0.289  0.250  1.0
  Ba  Ba5  1  0.830  0.562  0.752  1.0
  Na  Na6  1  0.524  0.476  0.250  1.0
  Na  Na7  1  0.476  0.524  0.750  1.0
  Bi  Bi8  1  0.000  0.000  0.500  1.0
  Bi  Bi9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.629  0.407  0.509  1.0
  O  O11  1  0.827  0.851  0.289  1.0
  O  O12  1  0.012  0.560  0.069  1.0
  O  O13  1  0.371  0.593  0.491  1.0
  O  O14  1  0.173  0.149  0.711  1.0
  O  O15  1  0.988  0.440  0.931  1.0
  O  O16  1  0.851  0.827  0.789  1.0
  O  O17  1  0.560  0.012  0.569  1.0
  O  O18  1  0.407  0.629  0.009  1.0
  O  O19  1  0.149  0.173  0.211  1.0
  O  O20  1  0.440  0.988  0.431  1.0
  O  O21  1  0.593  0.371  0.991  1.0
[/CIF]
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The compound described by NaBa3BiO6 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. Bi(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ba(2), and two equivalent Ba(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one O(3) atom to form a mixture of distorted corner and face-sharing OBa4O square pyramids. is represented by the CIF card [CIF]
data_Ba3NaBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.120
_cell_length_b   10.120
_cell_length_c   6.671
_cell_angle_alpha   85.465
_cell_angle_beta   85.465
_cell_angle_gamma   121.898
_symmetry_Int_Tables_number   1
_cell_volume   572.292
_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  0.562  0.830  0.252  1.0
  Ba  Ba1  1  0.289  0.711  0.750  1.0
  Ba  Ba2  1  0.170  0.438  0.248  1.0
  Ba  Ba3  1  0.438  0.170  0.748  1.0
  Ba  Ba4  1  0.711  0.289  0.250  1.0
  Ba  Ba5  1  0.830  0.562  0.752  1.0
  Na  Na6  1  0.524  0.476  0.250  1.0
  Na  Na7  1  0.476  0.524  0.750  1.0
  Bi  Bi8  1  0.000  0.000  0.500  1.0
  Bi  Bi9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.629  0.407  0.509  1.0
  O  O11  1  0.827  0.851  0.289  1.0
  O  O12  1  0.012  0.560  0.069  1.0
  O  O13  1  0.371  0.593  0.491  1.0
  O  O14  1  0.173  0.149  0.711  1.0
  O  O15  1  0.988  0.440  0.931  1.0
  O  O16  1  0.851  0.827  0.789  1.0
  O  O17  1  0.560  0.012  0.569  1.0
  O  O18  1  0.407  0.629  0.009  1.0
  O  O19  1  0.149  0.173  0.211  1.0
  O  O20  1  0.440  0.988  0.431  1.0
  O  O21  1  0.593  0.371  0.991  1.0
[/CIF]
.