The material structure described by NaBa3TaO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ta(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Ba(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Ba3NaTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.236
_cell_length_b   7.236
_cell_length_c   7.236
_cell_angle_alpha   91.902
_cell_angle_beta   91.902
_cell_angle_gamma   91.902
_symmetry_Int_Tables_number   1
_cell_volume   378.309
_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  0.899  0.250  0.601  1.0
  Ba  Ba1  1  0.601  0.899  0.250  1.0
  Ba  Ba2  1  0.750  0.399  0.101  1.0
  Ba  Ba3  1  0.101  0.750  0.399  1.0
  Ba  Ba4  1  0.399  0.101  0.750  1.0
  Ba  Ba5  1  0.250  0.601  0.899  1.0
  Na  Na6  1  0.250  0.250  0.250  1.0
  Na  Na7  1  0.750  0.750  0.750  1.0
  Ta  Ta8  1  0.000  0.000  0.000  1.0
  Ta  Ta9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.551  0.234  0.423  1.0
  O  O11  1  0.423  0.551  0.234  1.0
  O  O12  1  0.234  0.423  0.551  1.0
  O  O13  1  0.949  0.077  0.266  1.0
  O  O14  1  0.266  0.949  0.077  1.0
  O  O15  1  0.077  0.266  0.949  1.0
  O  O16  1  0.449  0.766  0.577  1.0
  O  O17  1  0.577  0.449  0.766  1.0
  O  O18  1  0.766  0.577  0.449  1.0
  O  O19  1  0.051  0.923  0.734  1.0
  O  O20  1  0.923  0.734  0.051  1.0
  O  O21  1  0.734  0.051  0.923  1.0
[/CIF]
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The material structure described by NaBa3TaO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ta(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Ba(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Ba3NaTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.236
_cell_length_b   7.236
_cell_length_c   7.236
_cell_angle_alpha   91.902
_cell_angle_beta   91.902
_cell_angle_gamma   91.902
_symmetry_Int_Tables_number   1
_cell_volume   378.309
_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  0.899  0.250  0.601  1.0
  Ba  Ba1  1  0.601  0.899  0.250  1.0
  Ba  Ba2  1  0.750  0.399  0.101  1.0
  Ba  Ba3  1  0.101  0.750  0.399  1.0
  Ba  Ba4  1  0.399  0.101  0.750  1.0
  Ba  Ba5  1  0.250  0.601  0.899  1.0
  Na  Na6  1  0.250  0.250  0.250  1.0
  Na  Na7  1  0.750  0.750  0.750  1.0
  Ta  Ta8  1  0.000  0.000  0.000  1.0
  Ta  Ta9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.551  0.234  0.423  1.0
  O  O11  1  0.423  0.551  0.234  1.0
  O  O12  1  0.234  0.423  0.551  1.0
  O  O13  1  0.949  0.077  0.266  1.0
  O  O14  1  0.266  0.949  0.077  1.0
  O  O15  1  0.077  0.266  0.949  1.0
  O  O16  1  0.449  0.766  0.577  1.0
  O  O17  1  0.577  0.449  0.766  1.0
  O  O18  1  0.766  0.577  0.449  1.0
  O  O19  1  0.051  0.923  0.734  1.0
  O  O20  1  0.923  0.734  0.051  1.0
  O  O21  1  0.734  0.051  0.923  1.0
[/CIF]
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