The material described by Na7O5I2 crystallizes in the tetragonal P4/nmm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), four equivalent O(2), and one I(2) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to four equivalent O(2) and two equivalent I(2) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one I(2), and two equivalent I(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1) and four equivalent Na(3) atoms to form face-sharing ONa5 square pyramids. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), and two equivalent Na(3) atoms to form a mixture of face and corner-sharing ONa5 square pyramids. There are two inequivalent I sites. In the first I site, I(1) is bonded in a body-centered cubic geometry to eight equivalent Na(3) atoms. In the second I site, I(2) is bonded in a 9-coordinate geometry to one Na(1), four equivalent Na(2), and four equivalent Na(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na7I2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.689
_cell_length_b   7.689
_cell_length_c   10.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   618.478
_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  0.898  1.0
  Na  Na1  1  0.000  0.500  0.102  1.0
  Na  Na2  1  0.750  0.250  0.000  1.0
  Na  Na3  1  0.250  0.250  0.000  1.0
  Na  Na4  1  0.750  0.750  0.000  1.0
  Na  Na5  1  0.250  0.750  0.000  1.0
  Na  Na6  1  0.713  0.213  0.691  1.0
  Na  Na7  1  0.287  0.213  0.691  1.0
  Na  Na8  1  0.713  0.787  0.691  1.0
  Na  Na9  1  0.287  0.787  0.691  1.0
  Na  Na10  1  0.787  0.287  0.309  1.0
  Na  Na11  1  0.213  0.287  0.309  1.0
  Na  Na12  1  0.787  0.713  0.309  1.0
  Na  Na13  1  0.213  0.713  0.309  1.0
  I  I14  1  0.500  0.500  0.500  1.0
  I  I15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.000  0.500  0.793  1.0
  I  I17  1  0.500  0.000  0.207  1.0
  O  O18  1  0.500  0.000  0.664  1.0
  O  O19  1  0.000  0.500  0.336  1.0
  O  O20  1  0.778  0.000  0.855  1.0
  O  O21  1  0.222  0.000  0.855  1.0
  O  O22  1  0.500  0.278  0.855  1.0
  O  O23  1  0.500  0.722  0.855  1.0
  O  O24  1  0.722  0.500  0.145  1.0
  O  O25  1  0.278  0.500  0.145  1.0
  O  O26  1  0.000  0.222  0.145  1.0
  O  O27  1  0.000  0.778  0.145  1.0
[/CIF]
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The material described by Na7O5I2 crystallizes in the tetragonal P4/nmm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), four equivalent O(2), and one I(2) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to four equivalent O(2) and two equivalent I(2) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one I(2), and two equivalent I(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(1) and four equivalent Na(3) atoms to form face-sharing ONa5 square pyramids. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), and two equivalent Na(3) atoms to form a mixture of face and corner-sharing ONa5 square pyramids. There are two inequivalent I sites. In the first I site, I(1) is bonded in a body-centered cubic geometry to eight equivalent Na(3) atoms. In the second I site, I(2) is bonded in a 9-coordinate geometry to one Na(1), four equivalent Na(2), and four equivalent Na(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na7I2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.689
_cell_length_b   7.689
_cell_length_c   10.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   618.478
_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  0.898  1.0
  Na  Na1  1  0.000  0.500  0.102  1.0
  Na  Na2  1  0.750  0.250  0.000  1.0
  Na  Na3  1  0.250  0.250  0.000  1.0
  Na  Na4  1  0.750  0.750  0.000  1.0
  Na  Na5  1  0.250  0.750  0.000  1.0
  Na  Na6  1  0.713  0.213  0.691  1.0
  Na  Na7  1  0.287  0.213  0.691  1.0
  Na  Na8  1  0.713  0.787  0.691  1.0
  Na  Na9  1  0.287  0.787  0.691  1.0
  Na  Na10  1  0.787  0.287  0.309  1.0
  Na  Na11  1  0.213  0.287  0.309  1.0
  Na  Na12  1  0.787  0.713  0.309  1.0
  Na  Na13  1  0.213  0.713  0.309  1.0
  I  I14  1  0.500  0.500  0.500  1.0
  I  I15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.000  0.500  0.793  1.0
  I  I17  1  0.500  0.000  0.207  1.0
  O  O18  1  0.500  0.000  0.664  1.0
  O  O19  1  0.000  0.500  0.336  1.0
  O  O20  1  0.778  0.000  0.855  1.0
  O  O21  1  0.222  0.000  0.855  1.0
  O  O22  1  0.500  0.278  0.855  1.0
  O  O23  1  0.500  0.722  0.855  1.0
  O  O24  1  0.722  0.500  0.145  1.0
  O  O25  1  0.278  0.500  0.145  1.0
  O  O26  1  0.000  0.222  0.145  1.0
  O  O27  1  0.000  0.778  0.145  1.0
[/CIF]
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