The material structure described by NaH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with four equivalent Br(1)O4 tetrahedra. In the second Na site, Na(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1), one H(2), and one O(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one Br(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Na(2) and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one H(1), and one Br(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one O(1), and one Br(1) atom. Br(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted BrO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.226
_cell_length_b   9.226
_cell_length_c   12.356
_cell_angle_alpha   80.867
_cell_angle_beta   80.867
_cell_angle_gamma   37.428
_symmetry_Int_Tables_number   1
_cell_volume   630.109
_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  0.000  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.395  0.605  0.250  1.0
  Na  Na3  1  0.605  0.395  0.750  1.0
  H  H4  1  0.488  0.656  0.918  1.0
  H  H5  1  0.344  0.512  0.582  1.0
  H  H6  1  0.512  0.344  0.082  1.0
  H  H7  1  0.656  0.488  0.418  1.0
  H  H8  1  0.064  0.190  0.046  1.0
  H  H9  1  0.810  0.936  0.454  1.0
  H  H10  1  0.936  0.810  0.954  1.0
  H  H11  1  0.190  0.064  0.546  1.0
  Br  Br12  1  0.825  0.965  0.203  1.0
  Br  Br13  1  0.035  0.175  0.297  1.0
  Br  Br14  1  0.175  0.035  0.797  1.0
  Br  Br15  1  0.965  0.825  0.703  1.0
  O  O16  1  0.782  0.874  0.416  1.0
  O  O17  1  0.126  0.218  0.084  1.0
  O  O18  1  0.218  0.126  0.584  1.0
  O  O19  1  0.874  0.782  0.916  1.0
  O  O20  1  0.728  0.908  0.142  1.0
  O  O21  1  0.092  0.272  0.358  1.0
  O  O22  1  0.272  0.092  0.858  1.0
  O  O23  1  0.908  0.728  0.642  1.0
  O  O24  1  0.077  0.827  0.135  1.0
  O  O25  1  0.173  0.923  0.365  1.0
  O  O26  1  0.923  0.173  0.865  1.0
  O  O27  1  0.827  0.077  0.635  1.0
  O  O28  1  0.612  0.301  0.134  1.0
  O  O29  1  0.699  0.388  0.366  1.0
  O  O30  1  0.388  0.699  0.866  1.0
  O  O31  1  0.301  0.612  0.634  1.0
  O  O32  1  0.293  0.006  0.159  1.0
  O  O33  1  0.994  0.707  0.341  1.0
  O  O34  1  0.707  0.994  0.841  1.0
  O  O35  1  0.006  0.293  0.659  1.0
[/CIF]
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The material structure described by NaH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with four equivalent Br(1)O4 tetrahedra. In the second Na site, Na(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1), one H(2), and one O(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one Br(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Na(2) and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one H(1), and one Br(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one O(1), and one Br(1) atom. Br(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted BrO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.226
_cell_length_b   9.226
_cell_length_c   12.356
_cell_angle_alpha   80.867
_cell_angle_beta   80.867
_cell_angle_gamma   37.428
_symmetry_Int_Tables_number   1
_cell_volume   630.109
_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  0.000  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.395  0.605  0.250  1.0
  Na  Na3  1  0.605  0.395  0.750  1.0
  H  H4  1  0.488  0.656  0.918  1.0
  H  H5  1  0.344  0.512  0.582  1.0
  H  H6  1  0.512  0.344  0.082  1.0
  H  H7  1  0.656  0.488  0.418  1.0
  H  H8  1  0.064  0.190  0.046  1.0
  H  H9  1  0.810  0.936  0.454  1.0
  H  H10  1  0.936  0.810  0.954  1.0
  H  H11  1  0.190  0.064  0.546  1.0
  Br  Br12  1  0.825  0.965  0.203  1.0
  Br  Br13  1  0.035  0.175  0.297  1.0
  Br  Br14  1  0.175  0.035  0.797  1.0
  Br  Br15  1  0.965  0.825  0.703  1.0
  O  O16  1  0.782  0.874  0.416  1.0
  O  O17  1  0.126  0.218  0.084  1.0
  O  O18  1  0.218  0.126  0.584  1.0
  O  O19  1  0.874  0.782  0.916  1.0
  O  O20  1  0.728  0.908  0.142  1.0
  O  O21  1  0.092  0.272  0.358  1.0
  O  O22  1  0.272  0.092  0.858  1.0
  O  O23  1  0.908  0.728  0.642  1.0
  O  O24  1  0.077  0.827  0.135  1.0
  O  O25  1  0.173  0.923  0.365  1.0
  O  O26  1  0.923  0.173  0.865  1.0
  O  O27  1  0.827  0.077  0.635  1.0
  O  O28  1  0.612  0.301  0.134  1.0
  O  O29  1  0.699  0.388  0.366  1.0
  O  O30  1  0.388  0.699  0.866  1.0
  O  O31  1  0.301  0.612  0.634  1.0
  O  O32  1  0.293  0.006  0.159  1.0
  O  O33  1  0.994  0.707  0.341  1.0
  O  O34  1  0.707  0.994  0.841  1.0
  O  O35  1  0.006  0.293  0.659  1.0
[/CIF]
.