The material structure described by NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent La(1), and one Ir(1) atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_NaLa2IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   5.631
_cell_length_c   9.820
_cell_angle_alpha   55.715
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.102
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.069  0.771  0.747  1.0
  La  La3  1  0.569  0.229  0.753  1.0
  La  La4  1  0.431  0.771  0.247  1.0
  La  La5  1  0.931  0.229  0.253  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.721  0.728  0.435  1.0
  O  O9  1  0.221  0.272  0.065  1.0
  O  O10  1  0.279  0.272  0.565  1.0
  O  O11  1  0.779  0.728  0.935  1.0
  O  O12  1  0.047  0.618  0.268  1.0
  O  O13  1  0.547  0.382  0.232  1.0
  O  O14  1  0.953  0.382  0.732  1.0
  O  O15  1  0.453  0.618  0.768  1.0
  O  O16  1  0.326  0.845  0.949  1.0
  O  O17  1  0.826  0.155  0.551  1.0
  O  O18  1  0.674  0.155  0.051  1.0
  O  O19  1  0.174  0.845  0.449  1.0
[/CIF]
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The material structure described by NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent La(1), and one Ir(1) atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_NaLa2IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   5.631
_cell_length_c   9.820
_cell_angle_alpha   55.715
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.102
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.069  0.771  0.747  1.0
  La  La3  1  0.569  0.229  0.753  1.0
  La  La4  1  0.431  0.771  0.247  1.0
  La  La5  1  0.931  0.229  0.253  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.721  0.728  0.435  1.0
  O  O9  1  0.221  0.272  0.065  1.0
  O  O10  1  0.279  0.272  0.565  1.0
  O  O11  1  0.779  0.728  0.935  1.0
  O  O12  1  0.047  0.618  0.268  1.0
  O  O13  1  0.547  0.382  0.232  1.0
  O  O14  1  0.953  0.382  0.732  1.0
  O  O15  1  0.453  0.618  0.768  1.0
  O  O16  1  0.326  0.845  0.949  1.0
  O  O17  1  0.826  0.155  0.551  1.0
  O  O18  1  0.674  0.155  0.051  1.0
  O  O19  1  0.174  0.845  0.449  1.0
[/CIF]
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