The material described by NaBa3IrO6 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. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Na(1), four equivalent Ba(1), and one Ir(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4NaIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3NaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.158
_cell_length_b   7.158
_cell_length_c   7.158
_cell_angle_alpha   91.488
_cell_angle_beta   91.488
_cell_angle_gamma   91.488
_symmetry_Int_Tables_number   1
_cell_volume   366.421
_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  0.750  0.394  0.106  1.0
  Ba  Ba1  1  0.106  0.750  0.394  1.0
  Ba  Ba2  1  0.394  0.106  0.750  1.0
  Ba  Ba3  1  0.250  0.606  0.894  1.0
  Ba  Ba4  1  0.894  0.250  0.606  1.0
  Ba  Ba5  1  0.606  0.894  0.250  1.0
  Na  Na6  1  0.250  0.250  0.250  1.0
  Na  Na7  1  0.750  0.750  0.750  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.449  0.766  0.582  1.0
  O  O11  1  0.582  0.449  0.766  1.0
  O  O12  1  0.766  0.582  0.449  1.0
  O  O13  1  0.051  0.918  0.734  1.0
  O  O14  1  0.734  0.051  0.918  1.0
  O  O15  1  0.918  0.734  0.051  1.0
  O  O16  1  0.551  0.234  0.418  1.0
  O  O17  1  0.418  0.551  0.234  1.0
  O  O18  1  0.234  0.418  0.551  1.0
  O  O19  1  0.949  0.082  0.266  1.0
  O  O20  1  0.082  0.266  0.949  1.0
  O  O21  1  0.266  0.949  0.082  1.0
[/CIF]
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The material described by NaBa3IrO6 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. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Na(1), four equivalent Ba(1), and one Ir(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4NaIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3NaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.158
_cell_length_b   7.158
_cell_length_c   7.158
_cell_angle_alpha   91.488
_cell_angle_beta   91.488
_cell_angle_gamma   91.488
_symmetry_Int_Tables_number   1
_cell_volume   366.421
_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  0.750  0.394  0.106  1.0
  Ba  Ba1  1  0.106  0.750  0.394  1.0
  Ba  Ba2  1  0.394  0.106  0.750  1.0
  Ba  Ba3  1  0.250  0.606  0.894  1.0
  Ba  Ba4  1  0.894  0.250  0.606  1.0
  Ba  Ba5  1  0.606  0.894  0.250  1.0
  Na  Na6  1  0.250  0.250  0.250  1.0
  Na  Na7  1  0.750  0.750  0.750  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  Ir  Ir9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.449  0.766  0.582  1.0
  O  O11  1  0.582  0.449  0.766  1.0
  O  O12  1  0.766  0.582  0.449  1.0
  O  O13  1  0.051  0.918  0.734  1.0
  O  O14  1  0.734  0.051  0.918  1.0
  O  O15  1  0.918  0.734  0.051  1.0
  O  O16  1  0.551  0.234  0.418  1.0
  O  O17  1  0.418  0.551  0.234  1.0
  O  O18  1  0.234  0.418  0.551  1.0
  O  O19  1  0.949  0.082  0.266  1.0
  O  O20  1  0.082  0.266  0.949  1.0
  O  O21  1  0.266  0.949  0.082  1.0
[/CIF]
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