The crystal structure described by Na2O2 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one O(2) atom. In the second O site, O(1) is bonded to three equivalent Na(1), three equivalent Na(2), and one O(1) atom to form a mixture of distorted edge, corner, and face-sharing ONa6O pentagonal bipyramids. is represented by the CIF file [CIF]
data_Na2O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.135
_cell_length_b   6.135
_cell_length_c   4.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.249
_cell_formula_units_Z   3
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  0.000  0.700  0.500  1.0
  Na  Na1  1  0.300  0.300  0.500  1.0
  Na  Na2  1  0.700  0.000  0.500  1.0
  Na  Na3  1  0.000  0.366  0.000  1.0
  Na  Na4  1  0.634  0.634  0.000  1.0
  Na  Na5  1  0.366  0.000  0.000  1.0
  O  O6  1  0.667  0.333  0.326  1.0
  O  O7  1  0.667  0.333  0.674  1.0
  O  O8  1  0.333  0.667  0.674  1.0
  O  O9  1  0.333  0.667  0.326  1.0
  O  O10  1  0.000  0.000  0.828  1.0
  O  O11  1  0.000  0.000  0.172  1.0
[/CIF]
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The crystal structure described by Na2O2 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one O(2) atom. In the second O site, O(1) is bonded to three equivalent Na(1), three equivalent Na(2), and one O(1) atom to form a mixture of distorted edge, corner, and face-sharing ONa6O pentagonal bipyramids. is represented by the CIF file [CIF]
data_Na2O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.135
_cell_length_b   6.135
_cell_length_c   4.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   144.249
_cell_formula_units_Z   3
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  0.000  0.700  0.500  1.0
  Na  Na1  1  0.300  0.300  0.500  1.0
  Na  Na2  1  0.700  0.000  0.500  1.0
  Na  Na3  1  0.000  0.366  0.000  1.0
  Na  Na4  1  0.634  0.634  0.000  1.0
  Na  Na5  1  0.366  0.000  0.000  1.0
  O  O6  1  0.667  0.333  0.326  1.0
  O  O7  1  0.667  0.333  0.674  1.0
  O  O8  1  0.333  0.667  0.674  1.0
  O  O9  1  0.333  0.667  0.326  1.0
  O  O10  1  0.000  0.000  0.828  1.0
  O  O11  1  0.000  0.000  0.172  1.0
[/CIF]
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