The compound described by NaBrO3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Br(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one O(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one O(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one O(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Br(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one O(4) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one O(5) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.749
_cell_length_b   7.387
_cell_length_c   7.537
_cell_angle_alpha   89.696
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.457
_cell_formula_units_Z   4
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  0.539  0.148  0.130  1.0
  Na  Na1  1  0.039  0.852  0.870  1.0
  Na  Na2  1  0.460  0.646  0.371  1.0
  Na  Na3  1  0.960  0.354  0.629  1.0
  Br  Br4  1  0.354  0.130  0.637  1.0
  Br  Br5  1  0.648  0.631  0.867  1.0
  Br  Br6  1  0.854  0.870  0.363  1.0
  Br  Br7  1  0.148  0.369  0.133  1.0
  O  O8  1  0.863  0.612  0.782  1.0
  O  O9  1  0.670  0.410  0.474  1.0
  O  O10  1  0.709  0.263  0.397  1.0
  O  O11  1  0.794  0.239  0.901  1.0
  O  O12  1  0.209  0.737  0.603  1.0
  O  O13  1  0.294  0.761  0.099  1.0
  O  O14  1  0.137  0.113  0.719  1.0
  O  O15  1  0.637  0.887  0.281  1.0
  O  O16  1  0.170  0.590  0.526  1.0
  O  O17  1  0.325  0.915  0.032  1.0
  O  O18  1  0.825  0.085  0.968  1.0
  O  O19  1  0.363  0.388  0.218  1.0
[/CIF]
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The compound described by NaBrO3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Br(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one O(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one O(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one O(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one Br(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one O(4) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one O(5) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one O(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.749
_cell_length_b   7.387
_cell_length_c   7.537
_cell_angle_alpha   89.696
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.457
_cell_formula_units_Z   4
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  0.539  0.148  0.130  1.0
  Na  Na1  1  0.039  0.852  0.870  1.0
  Na  Na2  1  0.460  0.646  0.371  1.0
  Na  Na3  1  0.960  0.354  0.629  1.0
  Br  Br4  1  0.354  0.130  0.637  1.0
  Br  Br5  1  0.648  0.631  0.867  1.0
  Br  Br6  1  0.854  0.870  0.363  1.0
  Br  Br7  1  0.148  0.369  0.133  1.0
  O  O8  1  0.863  0.612  0.782  1.0
  O  O9  1  0.670  0.410  0.474  1.0
  O  O10  1  0.709  0.263  0.397  1.0
  O  O11  1  0.794  0.239  0.901  1.0
  O  O12  1  0.209  0.737  0.603  1.0
  O  O13  1  0.294  0.761  0.099  1.0
  O  O14  1  0.137  0.113  0.719  1.0
  O  O15  1  0.637  0.887  0.281  1.0
  O  O16  1  0.170  0.590  0.526  1.0
  O  O17  1  0.325  0.915  0.032  1.0
  O  O18  1  0.825  0.085  0.968  1.0
  O  O19  1  0.363  0.388  0.218  1.0
[/CIF]
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