The structure described by LiH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) 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) and one O(5) 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 Li(1), one H(2), and one Br(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one Br(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one O(5), and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one H(1) and one Br(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one H(1), and one O(3) atom. Br(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.812
_cell_length_b   9.812
_cell_length_c   10.912
_cell_angle_alpha   65.752
_cell_angle_beta   65.752
_cell_angle_gamma   36.232
_symmetry_Int_Tables_number   1
_cell_volume   559.996
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.246  0.754  0.750  1.0
  Li  Li3  1  0.754  0.246  0.250  1.0
  H  H4  1  0.556  0.634  0.287  1.0
  H  H5  1  0.366  0.444  0.213  1.0
  H  H6  1  0.444  0.366  0.713  1.0
  H  H7  1  0.634  0.556  0.787  1.0
  H  H8  1  0.072  0.341  0.557  1.0
  H  H9  1  0.659  0.928  0.943  1.0
  H  H10  1  0.928  0.659  0.443  1.0
  H  H11  1  0.341  0.072  0.057  1.0
  Br  Br12  1  0.856  0.840  0.709  1.0
  Br  Br13  1  0.160  0.144  0.791  1.0
  Br  Br14  1  0.144  0.160  0.291  1.0
  Br  Br15  1  0.840  0.856  0.209  1.0
  O  O16  1  0.717  0.807  0.909  1.0
  O  O17  1  0.193  0.283  0.591  1.0
  O  O18  1  0.283  0.193  0.091  1.0
  O  O19  1  0.807  0.717  0.409  1.0
  O  O20  1  0.708  0.908  0.613  1.0
  O  O21  1  0.092  0.292  0.887  1.0
  O  O22  1  0.292  0.092  0.387  1.0
  O  O23  1  0.908  0.708  0.113  1.0
  O  O24  1  0.202  0.694  0.626  1.0
  O  O25  1  0.306  0.798  0.874  1.0
  O  O26  1  0.798  0.306  0.374  1.0
  O  O27  1  0.694  0.202  0.126  1.0
  O  O28  1  0.733  0.089  0.716  1.0
  O  O29  1  0.911  0.267  0.784  1.0
  O  O30  1  0.267  0.911  0.284  1.0
  O  O31  1  0.089  0.733  0.216  1.0
  O  O32  1  0.482  0.705  0.752  1.0
  O  O33  1  0.295  0.518  0.748  1.0
  O  O34  1  0.518  0.295  0.248  1.0
  O  O35  1  0.705  0.482  0.252  1.0
[/CIF]
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The structure described by LiH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) 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) and one O(5) 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 Li(1), one H(2), and one Br(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one Br(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one O(5), and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one H(1) and one Br(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one H(1), and one O(3) atom. Br(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.812
_cell_length_b   9.812
_cell_length_c   10.912
_cell_angle_alpha   65.752
_cell_angle_beta   65.752
_cell_angle_gamma   36.232
_symmetry_Int_Tables_number   1
_cell_volume   559.996
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.246  0.754  0.750  1.0
  Li  Li3  1  0.754  0.246  0.250  1.0
  H  H4  1  0.556  0.634  0.287  1.0
  H  H5  1  0.366  0.444  0.213  1.0
  H  H6  1  0.444  0.366  0.713  1.0
  H  H7  1  0.634  0.556  0.787  1.0
  H  H8  1  0.072  0.341  0.557  1.0
  H  H9  1  0.659  0.928  0.943  1.0
  H  H10  1  0.928  0.659  0.443  1.0
  H  H11  1  0.341  0.072  0.057  1.0
  Br  Br12  1  0.856  0.840  0.709  1.0
  Br  Br13  1  0.160  0.144  0.791  1.0
  Br  Br14  1  0.144  0.160  0.291  1.0
  Br  Br15  1  0.840  0.856  0.209  1.0
  O  O16  1  0.717  0.807  0.909  1.0
  O  O17  1  0.193  0.283  0.591  1.0
  O  O18  1  0.283  0.193  0.091  1.0
  O  O19  1  0.807  0.717  0.409  1.0
  O  O20  1  0.708  0.908  0.613  1.0
  O  O21  1  0.092  0.292  0.887  1.0
  O  O22  1  0.292  0.092  0.387  1.0
  O  O23  1  0.908  0.708  0.113  1.0
  O  O24  1  0.202  0.694  0.626  1.0
  O  O25  1  0.306  0.798  0.874  1.0
  O  O26  1  0.798  0.306  0.374  1.0
  O  O27  1  0.694  0.202  0.126  1.0
  O  O28  1  0.733  0.089  0.716  1.0
  O  O29  1  0.911  0.267  0.784  1.0
  O  O30  1  0.267  0.911  0.284  1.0
  O  O31  1  0.089  0.733  0.216  1.0
  O  O32  1  0.482  0.705  0.752  1.0
  O  O33  1  0.295  0.518  0.748  1.0
  O  O34  1  0.518  0.295  0.248  1.0
  O  O35  1  0.705  0.482  0.252  1.0
[/CIF]
.