The crystal structure described by Na4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1) and five equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing NaBr5O octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Na site, Na(2) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a 9-coordinate geometry to four equivalent Na(2) and five equivalent Na(1) atoms. is represented by the CIF file [CIF]
data_Na4Br2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.473
_cell_length_b   4.473
_cell_length_c   8.066
_cell_angle_alpha   106.098
_cell_angle_beta   106.098
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.474
_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  0.152  0.152  0.304  1.0
  Na  Na1  1  0.000  0.500  0.000  1.0
  Na  Na2  1  0.848  0.848  0.696  1.0
  Na  Na3  1  0.500  0.000  0.000  1.0
  Br  Br4  1  0.350  0.350  0.700  1.0
  Br  Br5  1  0.650  0.650  0.300  1.0
  O  O6  1  0.000  0.000  0.000  1.0
[/CIF]
.
The crystal structure described by Na4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1) and five equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing NaBr5O octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Na site, Na(2) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a 9-coordinate geometry to four equivalent Na(2) and five equivalent Na(1) atoms. is represented by the CIF file [CIF]
data_Na4Br2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.473
_cell_length_b   4.473
_cell_length_c   8.066
_cell_angle_alpha   106.098
_cell_angle_beta   106.098
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.474
_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  0.152  0.152  0.304  1.0
  Na  Na1  1  0.000  0.500  0.000  1.0
  Na  Na2  1  0.848  0.848  0.696  1.0
  Na  Na3  1  0.500  0.000  0.000  1.0
  Br  Br4  1  0.350  0.350  0.700  1.0
  Br  Br5  1  0.650  0.650  0.300  1.0
  O  O6  1  0.000  0.000  0.000  1.0
[/CIF]
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