The material described by Na3OI crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to one O(1), one O(2), one I(2), and three equivalent I(1) atoms. In the second Na site, Na(2) is bonded in a distorted L-shaped geometry to two equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form ONa6 octahedra that share corners with three equivalent I(1)Na12 cuboctahedra, corners with three equivalent O(2)Na6 octahedra, faces with three equivalent I(2)Na12 cuboctahedra, faces with four equivalent I(1)Na12 cuboctahedra, and  a faceface with one O(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to six equivalent Na(1) atoms to form ONa6 octahedra that share corners with six equivalent O(1)Na6 octahedra, faces with two equivalent I(2)Na12 cuboctahedra, and faces with six equivalent I(1)Na12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Na(2) and nine equivalent Na(1) atoms to form INa12 cuboctahedra that share corners with three equivalent I(2)Na12 cuboctahedra, corners with six equivalent I(1)Na12 cuboctahedra, corners with three equivalent O(1)Na6 octahedra, faces with three equivalent I(2)Na12 cuboctahedra, faces with four equivalent I(1)Na12 cuboctahedra, faces with three equivalent O(2)Na6 octahedra, and faces with four equivalent O(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second I site, I(2) is bonded to six equivalent Na(1) and six equivalent Na(2) atoms to form INa12 cuboctahedra that share corners with six equivalent I(1)Na12 cuboctahedra, corners with six equivalent I(2)Na12 cuboctahedra, faces with six equivalent I(1)Na12 cuboctahedra, faces with two equivalent O(2)Na6 octahedra, and faces with six equivalent O(1)Na6 octahedra. is represented by the CIF card [CIF]
data_Na3IO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.692
_cell_length_b   6.692
_cell_length_c   16.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   632.415
_cell_formula_units_Z   6
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  0.166  0.834  0.921  1.0
  Na  Na1  1  0.166  0.834  0.579  1.0
  Na  Na2  1  0.056  0.528  0.750  1.0
  Na  Na3  1  0.166  0.331  0.579  1.0
  Na  Na4  1  0.166  0.331  0.921  1.0
  Na  Na5  1  0.472  0.944  0.750  1.0
  Na  Na6  1  0.472  0.528  0.750  1.0
  Na  Na7  1  0.331  0.166  0.079  1.0
  Na  Na8  1  0.331  0.166  0.421  1.0
  Na  Na9  1  0.669  0.834  0.921  1.0
  Na  Na10  1  0.669  0.834  0.579  1.0
  Na  Na11  1  0.528  0.472  0.250  1.0
  Na  Na12  1  0.528  0.056  0.250  1.0
  Na  Na13  1  0.834  0.669  0.079  1.0
  Na  Na14  1  0.834  0.669  0.421  1.0
  Na  Na15  1  0.944  0.472  0.250  1.0
  Na  Na16  1  0.834  0.166  0.079  1.0
  Na  Na17  1  0.834  0.166  0.421  1.0
  I  I18  1  0.333  0.667  0.100  1.0
  I  I19  1  0.000  1.000  0.250  1.0
  I  I20  1  0.333  0.667  0.400  1.0
  I  I21  1  1.000  0.000  0.750  1.0
  I  I22  1  0.667  0.333  0.599  1.0
  I  I23  1  0.667  0.333  0.901  1.0
  O  O24  1  0.333  0.667  0.850  1.0
  O  O25  1  0.000  0.000  0.000  1.0
  O  O26  1  1.000  1.000  0.500  1.0
  O  O27  1  0.333  0.667  0.650  1.0
  O  O28  1  0.667  0.333  0.350  1.0
  O  O29  1  0.667  0.333  0.150  1.0
[/CIF]
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The material described by Na3OI crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to one O(1), one O(2), one I(2), and three equivalent I(1) atoms. In the second Na site, Na(2) is bonded in a distorted L-shaped geometry to two equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Na(2) atoms to form ONa6 octahedra that share corners with three equivalent I(1)Na12 cuboctahedra, corners with three equivalent O(2)Na6 octahedra, faces with three equivalent I(2)Na12 cuboctahedra, faces with four equivalent I(1)Na12 cuboctahedra, and  a faceface with one O(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to six equivalent Na(1) atoms to form ONa6 octahedra that share corners with six equivalent O(1)Na6 octahedra, faces with two equivalent I(2)Na12 cuboctahedra, and faces with six equivalent I(1)Na12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Na(2) and nine equivalent Na(1) atoms to form INa12 cuboctahedra that share corners with three equivalent I(2)Na12 cuboctahedra, corners with six equivalent I(1)Na12 cuboctahedra, corners with three equivalent O(1)Na6 octahedra, faces with three equivalent I(2)Na12 cuboctahedra, faces with four equivalent I(1)Na12 cuboctahedra, faces with three equivalent O(2)Na6 octahedra, and faces with four equivalent O(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second I site, I(2) is bonded to six equivalent Na(1) and six equivalent Na(2) atoms to form INa12 cuboctahedra that share corners with six equivalent I(1)Na12 cuboctahedra, corners with six equivalent I(2)Na12 cuboctahedra, faces with six equivalent I(1)Na12 cuboctahedra, faces with two equivalent O(2)Na6 octahedra, and faces with six equivalent O(1)Na6 octahedra. is represented by the CIF card [CIF]
data_Na3IO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.692
_cell_length_b   6.692
_cell_length_c   16.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   632.415
_cell_formula_units_Z   6
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  0.166  0.834  0.921  1.0
  Na  Na1  1  0.166  0.834  0.579  1.0
  Na  Na2  1  0.056  0.528  0.750  1.0
  Na  Na3  1  0.166  0.331  0.579  1.0
  Na  Na4  1  0.166  0.331  0.921  1.0
  Na  Na5  1  0.472  0.944  0.750  1.0
  Na  Na6  1  0.472  0.528  0.750  1.0
  Na  Na7  1  0.331  0.166  0.079  1.0
  Na  Na8  1  0.331  0.166  0.421  1.0
  Na  Na9  1  0.669  0.834  0.921  1.0
  Na  Na10  1  0.669  0.834  0.579  1.0
  Na  Na11  1  0.528  0.472  0.250  1.0
  Na  Na12  1  0.528  0.056  0.250  1.0
  Na  Na13  1  0.834  0.669  0.079  1.0
  Na  Na14  1  0.834  0.669  0.421  1.0
  Na  Na15  1  0.944  0.472  0.250  1.0
  Na  Na16  1  0.834  0.166  0.079  1.0
  Na  Na17  1  0.834  0.166  0.421  1.0
  I  I18  1  0.333  0.667  0.100  1.0
  I  I19  1  0.000  1.000  0.250  1.0
  I  I20  1  0.333  0.667  0.400  1.0
  I  I21  1  1.000  0.000  0.750  1.0
  I  I22  1  0.667  0.333  0.599  1.0
  I  I23  1  0.667  0.333  0.901  1.0
  O  O24  1  0.333  0.667  0.850  1.0
  O  O25  1  0.000  0.000  0.000  1.0
  O  O26  1  1.000  1.000  0.500  1.0
  O  O27  1  0.333  0.667  0.650  1.0
  O  O28  1  0.667  0.333  0.350  1.0
  O  O29  1  0.667  0.333  0.150  1.0
[/CIF]
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