The structure described by NaSr3IrO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Sr(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 Sr(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing ONaSr4Ir octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF card [CIF]
data_NaSr3IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.832
_cell_length_b   6.832
_cell_length_c   6.832
_cell_angle_alpha   90.786
_cell_angle_beta   90.786
_cell_angle_gamma   90.786
_symmetry_Int_Tables_number   1
_cell_volume   318.801
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  Sr  Sr2  1  0.250  0.892  0.608  1.0
  Sr  Sr3  1  0.608  0.250  0.892  1.0
  Sr  Sr4  1  0.892  0.608  0.250  1.0
  Sr  Sr5  1  0.750  0.108  0.392  1.0
  Sr  Sr6  1  0.392  0.750  0.108  1.0
  Sr  Sr7  1  0.108  0.392  0.750  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.944  0.279  0.077  1.0
  O  O11  1  0.077  0.944  0.279  1.0
  O  O12  1  0.279  0.077  0.944  1.0
  O  O13  1  0.556  0.423  0.221  1.0
  O  O14  1  0.221  0.556  0.423  1.0
  O  O15  1  0.423  0.221  0.556  1.0
  O  O16  1  0.056  0.721  0.923  1.0
  O  O17  1  0.923  0.056  0.721  1.0
  O  O18  1  0.721  0.923  0.056  1.0
  O  O19  1  0.444  0.577  0.779  1.0
  O  O20  1  0.577  0.779  0.444  1.0
  O  O21  1  0.779  0.444  0.577  1.0
[/CIF]
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The structure described by NaSr3IrO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Sr(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 Sr(1), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing ONaSr4Ir octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF card [CIF]
data_NaSr3IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.832
_cell_length_b   6.832
_cell_length_c   6.832
_cell_angle_alpha   90.786
_cell_angle_beta   90.786
_cell_angle_gamma   90.786
_symmetry_Int_Tables_number   1
_cell_volume   318.801
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  Sr  Sr2  1  0.250  0.892  0.608  1.0
  Sr  Sr3  1  0.608  0.250  0.892  1.0
  Sr  Sr4  1  0.892  0.608  0.250  1.0
  Sr  Sr5  1  0.750  0.108  0.392  1.0
  Sr  Sr6  1  0.392  0.750  0.108  1.0
  Sr  Sr7  1  0.108  0.392  0.750  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.944  0.279  0.077  1.0
  O  O11  1  0.077  0.944  0.279  1.0
  O  O12  1  0.279  0.077  0.944  1.0
  O  O13  1  0.556  0.423  0.221  1.0
  O  O14  1  0.221  0.556  0.423  1.0
  O  O15  1  0.423  0.221  0.556  1.0
  O  O16  1  0.056  0.721  0.923  1.0
  O  O17  1  0.923  0.056  0.721  1.0
  O  O18  1  0.721  0.923  0.056  1.0
  O  O19  1  0.444  0.577  0.779  1.0
  O  O20  1  0.577  0.779  0.444  1.0
  O  O21  1  0.779  0.444  0.577  1.0
[/CIF]
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