The material structure described by Na5IO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent I(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent I(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-22°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent I(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one I(1) atom to form a mixture of distorted corner and edge-sharing ONa5I octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one I(1) atom to form a mixture of distorted corner and edge-sharing ONa5I octahedra. The corner-sharing octahedral tilt angles range from 0-15°. I(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.637
_cell_length_b   5.637
_cell_length_c   5.608
_cell_angle_alpha   79.520
_cell_angle_beta   79.520
_cell_angle_gamma   119.223
_symmetry_Int_Tables_number   1
_cell_volume   145.114
_cell_formula_units_Z   1
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  0.834  0.166  0.000  1.0
  Na  Na1  1  0.166  0.834  0.000  1.0
  Na  Na2  1  0.671  0.329  0.500  1.0
  Na  Na3  1  0.329  0.671  0.500  1.0
  Na  Na4  1  0.000  0.000  0.500  1.0
  I  I5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.430  0.154  0.215  1.0
  O  O7  1  0.570  0.846  0.785  1.0
  O  O8  1  0.846  0.570  0.785  1.0
  O  O9  1  0.154  0.430  0.215  1.0
  O  O10  1  0.702  0.702  0.202  1.0
  O  O11  1  0.298  0.298  0.798  1.0
[/CIF]
.
The material structure described by Na5IO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent I(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-22°. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent I(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-22°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent I(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one I(1) atom to form a mixture of distorted corner and edge-sharing ONa5I octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second O site, O(2) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one I(1) atom to form a mixture of distorted corner and edge-sharing ONa5I octahedra. The corner-sharing octahedral tilt angles range from 0-15°. I(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.637
_cell_length_b   5.637
_cell_length_c   5.608
_cell_angle_alpha   79.520
_cell_angle_beta   79.520
_cell_angle_gamma   119.223
_symmetry_Int_Tables_number   1
_cell_volume   145.114
_cell_formula_units_Z   1
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  0.834  0.166  0.000  1.0
  Na  Na1  1  0.166  0.834  0.000  1.0
  Na  Na2  1  0.671  0.329  0.500  1.0
  Na  Na3  1  0.329  0.671  0.500  1.0
  Na  Na4  1  0.000  0.000  0.500  1.0
  I  I5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.430  0.154  0.215  1.0
  O  O7  1  0.570  0.846  0.785  1.0
  O  O8  1  0.846  0.570  0.785  1.0
  O  O9  1  0.154  0.430  0.215  1.0
  O  O10  1  0.702  0.702  0.202  1.0
  O  O11  1  0.298  0.298  0.798  1.0
[/CIF]
.