The crystal structure described by Na4Br(O4Cl)3 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the second Na site, Na(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Na(2) and one Br(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Cl(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Cl(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Na(2) and one Cl(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Cl(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. is represented by the CIF file [CIF]
data_Na4Br(ClO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.726
_cell_length_b   6.726
_cell_length_c   6.726
_cell_angle_alpha   90.598
_cell_angle_beta   90.598
_cell_angle_gamma   90.598
_symmetry_Int_Tables_number   1
_cell_volume   304.232
_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  0.068  0.068  0.068  1.0
  Na  Na1  1  0.573  0.928  0.431  1.0
  Na  Na2  1  0.928  0.431  0.573  1.0
  Na  Na3  1  0.431  0.573  0.928  1.0
  Br  Br4  1  0.410  0.410  0.410  1.0
  Cl  Cl5  1  0.920  0.581  0.082  1.0
  Cl  Cl6  1  0.581  0.082  0.920  1.0
  Cl  Cl7  1  0.082  0.920  0.581  1.0
  O  O8  1  0.508  0.607  0.291  1.0
  O  O9  1  0.607  0.291  0.508  1.0
  O  O10  1  0.291  0.508  0.607  1.0
  O  O11  1  0.005  0.407  0.194  1.0
  O  O12  1  0.094  0.696  0.999  1.0
  O  O13  1  0.804  0.496  0.907  1.0
  O  O14  1  0.496  0.907  0.804  1.0
  O  O15  1  0.407  0.194  0.005  1.0
  O  O16  1  0.696  0.999  0.094  1.0
  O  O17  1  0.999  0.094  0.696  1.0
  O  O18  1  0.907  0.804  0.496  1.0
  O  O19  1  0.194  0.005  0.407  1.0
[/CIF]
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The crystal structure described by Na4Br(O4Cl)3 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the second Na site, Na(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Na(2) and one Br(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Cl(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Cl(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Na(2) and one Cl(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Cl(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. is represented by the CIF file [CIF]
data_Na4Br(ClO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.726
_cell_length_b   6.726
_cell_length_c   6.726
_cell_angle_alpha   90.598
_cell_angle_beta   90.598
_cell_angle_gamma   90.598
_symmetry_Int_Tables_number   1
_cell_volume   304.232
_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  0.068  0.068  0.068  1.0
  Na  Na1  1  0.573  0.928  0.431  1.0
  Na  Na2  1  0.928  0.431  0.573  1.0
  Na  Na3  1  0.431  0.573  0.928  1.0
  Br  Br4  1  0.410  0.410  0.410  1.0
  Cl  Cl5  1  0.920  0.581  0.082  1.0
  Cl  Cl6  1  0.581  0.082  0.920  1.0
  Cl  Cl7  1  0.082  0.920  0.581  1.0
  O  O8  1  0.508  0.607  0.291  1.0
  O  O9  1  0.607  0.291  0.508  1.0
  O  O10  1  0.291  0.508  0.607  1.0
  O  O11  1  0.005  0.407  0.194  1.0
  O  O12  1  0.094  0.696  0.999  1.0
  O  O13  1  0.804  0.496  0.907  1.0
  O  O14  1  0.496  0.907  0.804  1.0
  O  O15  1  0.407  0.194  0.005  1.0
  O  O16  1  0.696  0.999  0.094  1.0
  O  O17  1  0.999  0.094  0.696  1.0
  O  O18  1  0.907  0.804  0.496  1.0
  O  O19  1  0.194  0.005  0.407  1.0
[/CIF]
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