The material structure described by NaCa3IrO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ca(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 Ca(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing ONaCa4Ir octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_NaCa3IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.567
_cell_length_b   6.567
_cell_length_c   6.567
_cell_angle_alpha   90.504
_cell_angle_beta   90.504
_cell_angle_gamma   90.504
_symmetry_Int_Tables_number   1
_cell_volume   283.111
_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  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.750  0.105  0.395  1.0
  Ca  Ca3  1  0.395  0.750  0.105  1.0
  Ca  Ca4  1  0.105  0.395  0.750  1.0
  Ca  Ca5  1  0.250  0.895  0.605  1.0
  Ca  Ca6  1  0.605  0.250  0.895  1.0
  Ca  Ca7  1  0.895  0.605  0.250  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  0.432  0.209  0.558  1.0
  O  O11  1  0.558  0.432  0.209  1.0
  O  O12  1  0.209  0.558  0.432  1.0
  O  O13  1  0.068  0.942  0.291  1.0
  O  O14  1  0.291  0.068  0.942  1.0
  O  O15  1  0.942  0.291  0.068  1.0
  O  O16  1  0.568  0.791  0.442  1.0
  O  O17  1  0.442  0.568  0.791  1.0
  O  O18  1  0.791  0.442  0.568  1.0
  O  O19  1  0.932  0.058  0.709  1.0
  O  O20  1  0.058  0.709  0.932  1.0
  O  O21  1  0.709  0.932  0.058  1.0
[/CIF]
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The material structure described by NaCa3IrO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ca(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 Ca(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing ONaCa4Ir octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_NaCa3IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.567
_cell_length_b   6.567
_cell_length_c   6.567
_cell_angle_alpha   90.504
_cell_angle_beta   90.504
_cell_angle_gamma   90.504
_symmetry_Int_Tables_number   1
_cell_volume   283.111
_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  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.750  0.105  0.395  1.0
  Ca  Ca3  1  0.395  0.750  0.105  1.0
  Ca  Ca4  1  0.105  0.395  0.750  1.0
  Ca  Ca5  1  0.250  0.895  0.605  1.0
  Ca  Ca6  1  0.605  0.250  0.895  1.0
  Ca  Ca7  1  0.895  0.605  0.250  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  0.432  0.209  0.558  1.0
  O  O11  1  0.558  0.432  0.209  1.0
  O  O12  1  0.209  0.558  0.432  1.0
  O  O13  1  0.068  0.942  0.291  1.0
  O  O14  1  0.291  0.068  0.942  1.0
  O  O15  1  0.942  0.291  0.068  1.0
  O  O16  1  0.568  0.791  0.442  1.0
  O  O17  1  0.442  0.568  0.791  1.0
  O  O18  1  0.791  0.442  0.568  1.0
  O  O19  1  0.932  0.058  0.709  1.0
  O  O20  1  0.058  0.709  0.932  1.0
  O  O21  1  0.709  0.932  0.058  1.0
[/CIF]
.