The compound described by Na8Al6Si6O24ICl crystallizes in the cubic P23 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(1) and one I(1) atom to form distorted NaIO3 tetrahedra that share corners with three equivalent Na(1)IO3 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. In the second Na site, Na(2) is bonded to three equivalent O(2) and one Cl(1) atom to form distorted NaClO3 tetrahedra that share corners with three equivalent Na(2)ClO3 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Na(2)ClO3 tetrahedra, corners with two equivalent Na(1)IO3 tetrahedra, and corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Na(2)ClO3 tetrahedra, corners with two equivalent Na(1)IO3 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Al(1), and one Si(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Al(1), and one Si(1) atom. I(1) is bonded in a tetrahedral geometry to four equivalent Na(1) atoms. Cl(1) is bonded in a tetrahedral geometry to four equivalent Na(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na8Al6Si6IClO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.051
_cell_length_b   9.051
_cell_length_c   9.051
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   741.533
_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  0.307  0.693  0.307  1.0
  Na  Na1  1  0.693  0.307  0.307  1.0
  Na  Na2  1  0.307  0.307  0.693  1.0
  Na  Na3  1  0.693  0.693  0.693  1.0
  Na  Na4  1  0.815  0.815  0.185  1.0
  Na  Na5  1  0.185  0.815  0.815  1.0
  Na  Na6  1  0.815  0.185  0.815  1.0
  Na  Na7  1  0.185  0.185  0.185  1.0
  Al  Al8  1  0.500  0.000  0.250  1.0
  Al  Al9  1  0.000  0.750  0.500  1.0
  Al  Al10  1  0.250  0.500  0.000  1.0
  Al  Al11  1  0.000  0.250  0.500  1.0
  Al  Al12  1  0.750  0.500  0.000  1.0
  Al  Al13  1  0.500  0.000  0.750  1.0
  Si  Si14  1  0.000  0.500  0.250  1.0
  Si  Si15  1  0.500  0.750  0.000  1.0
  Si  Si16  1  0.250  0.000  0.500  1.0
  Si  Si17  1  0.500  0.250  0.000  1.0
  Si  Si18  1  0.750  0.000  0.500  1.0
  Si  Si19  1  0.000  0.500  0.750  1.0
  I  I20  1  0.500  0.500  0.500  1.0
  Cl  Cl21  1  0.000  0.000  0.000  1.0
  O  O22  1  0.349  0.944  0.359  1.0
  O  O23  1  0.056  0.641  0.349  1.0
  O  O24  1  0.359  0.651  0.056  1.0
  O  O25  1  0.651  0.056  0.359  1.0
  O  O26  1  0.944  0.359  0.349  1.0
  O  O27  1  0.641  0.349  0.056  1.0
  O  O28  1  0.349  0.056  0.641  1.0
  O  O29  1  0.056  0.359  0.651  1.0
  O  O30  1  0.359  0.349  0.944  1.0
  O  O31  1  0.651  0.944  0.641  1.0
  O  O32  1  0.944  0.641  0.651  1.0
  O  O33  1  0.641  0.651  0.944  1.0
  O  O34  1  0.850  0.859  0.444  1.0
  O  O35  1  0.556  0.850  0.141  1.0
  O  O36  1  0.859  0.556  0.150  1.0
  O  O37  1  0.150  0.859  0.556  1.0
  O  O38  1  0.444  0.850  0.859  1.0
  O  O39  1  0.141  0.556  0.850  1.0
  O  O40  1  0.850  0.141  0.556  1.0
  O  O41  1  0.556  0.150  0.859  1.0
  O  O42  1  0.859  0.444  0.850  1.0
  O  O43  1  0.150  0.141  0.444  1.0
  O  O44  1  0.444  0.150  0.141  1.0
  O  O45  1  0.141  0.444  0.150  1.0
[/CIF]
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The compound described by Na8Al6Si6O24ICl crystallizes in the cubic P23 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(1) and one I(1) atom to form distorted NaIO3 tetrahedra that share corners with three equivalent Na(1)IO3 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. In the second Na site, Na(2) is bonded to three equivalent O(2) and one Cl(1) atom to form distorted NaClO3 tetrahedra that share corners with three equivalent Na(2)ClO3 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Na(2)ClO3 tetrahedra, corners with two equivalent Na(1)IO3 tetrahedra, and corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Na(2)ClO3 tetrahedra, corners with two equivalent Na(1)IO3 tetrahedra, and corners with four equivalent Al(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Al(1), and one Si(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Al(1), and one Si(1) atom. I(1) is bonded in a tetrahedral geometry to four equivalent Na(1) atoms. Cl(1) is bonded in a tetrahedral geometry to four equivalent Na(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na8Al6Si6IClO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.051
_cell_length_b   9.051
_cell_length_c   9.051
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   741.533
_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  0.307  0.693  0.307  1.0
  Na  Na1  1  0.693  0.307  0.307  1.0
  Na  Na2  1  0.307  0.307  0.693  1.0
  Na  Na3  1  0.693  0.693  0.693  1.0
  Na  Na4  1  0.815  0.815  0.185  1.0
  Na  Na5  1  0.185  0.815  0.815  1.0
  Na  Na6  1  0.815  0.185  0.815  1.0
  Na  Na7  1  0.185  0.185  0.185  1.0
  Al  Al8  1  0.500  0.000  0.250  1.0
  Al  Al9  1  0.000  0.750  0.500  1.0
  Al  Al10  1  0.250  0.500  0.000  1.0
  Al  Al11  1  0.000  0.250  0.500  1.0
  Al  Al12  1  0.750  0.500  0.000  1.0
  Al  Al13  1  0.500  0.000  0.750  1.0
  Si  Si14  1  0.000  0.500  0.250  1.0
  Si  Si15  1  0.500  0.750  0.000  1.0
  Si  Si16  1  0.250  0.000  0.500  1.0
  Si  Si17  1  0.500  0.250  0.000  1.0
  Si  Si18  1  0.750  0.000  0.500  1.0
  Si  Si19  1  0.000  0.500  0.750  1.0
  I  I20  1  0.500  0.500  0.500  1.0
  Cl  Cl21  1  0.000  0.000  0.000  1.0
  O  O22  1  0.349  0.944  0.359  1.0
  O  O23  1  0.056  0.641  0.349  1.0
  O  O24  1  0.359  0.651  0.056  1.0
  O  O25  1  0.651  0.056  0.359  1.0
  O  O26  1  0.944  0.359  0.349  1.0
  O  O27  1  0.641  0.349  0.056  1.0
  O  O28  1  0.349  0.056  0.641  1.0
  O  O29  1  0.056  0.359  0.651  1.0
  O  O30  1  0.359  0.349  0.944  1.0
  O  O31  1  0.651  0.944  0.641  1.0
  O  O32  1  0.944  0.641  0.651  1.0
  O  O33  1  0.641  0.651  0.944  1.0
  O  O34  1  0.850  0.859  0.444  1.0
  O  O35  1  0.556  0.850  0.141  1.0
  O  O36  1  0.859  0.556  0.150  1.0
  O  O37  1  0.150  0.859  0.556  1.0
  O  O38  1  0.444  0.850  0.859  1.0
  O  O39  1  0.141  0.556  0.850  1.0
  O  O40  1  0.850  0.141  0.556  1.0
  O  O41  1  0.556  0.150  0.859  1.0
  O  O42  1  0.859  0.444  0.850  1.0
  O  O43  1  0.150  0.141  0.444  1.0
  O  O44  1  0.444  0.150  0.141  1.0
  O  O45  1  0.141  0.444  0.150  1.0
[/CIF]
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