The crystal 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 distorted see-saw-like 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(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 1-coordinate 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 distorted trigonal non-coplanar geometry to one Li(2), one O(5), and one Br(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(2) and one Br(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to 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 CIF file [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.843
_cell_length_b   8.843
_cell_length_c   11.037
_cell_angle_alpha   76.200
_cell_angle_beta   76.200
_cell_angle_gamma   36.788
_symmetry_Int_Tables_number   1
_cell_volume   500.285
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.461  0.539  0.250  1.0
  Li  Li3  1  0.539  0.461  0.750  1.0
  H  H4  1  0.635  0.610  0.849  1.0
  H  H5  1  0.390  0.365  0.651  1.0
  H  H6  1  0.365  0.390  0.151  1.0
  H  H7  1  0.610  0.635  0.349  1.0
  H  H8  1  0.035  0.337  0.039  1.0
  H  H9  1  0.663  0.965  0.461  1.0
  H  H10  1  0.965  0.663  0.961  1.0
  H  H11  1  0.337  0.035  0.539  1.0
  Br  Br12  1  0.825  0.900  0.235  1.0
  Br  Br13  1  0.100  0.175  0.265  1.0
  Br  Br14  1  0.175  0.100  0.765  1.0
  Br  Br15  1  0.900  0.825  0.735  1.0
  O  O16  1  0.737  0.833  0.414  1.0
  O  O17  1  0.167  0.263  0.086  1.0
  O  O18  1  0.263  0.167  0.586  1.0
  O  O19  1  0.833  0.737  0.914  1.0
  O  O20  1  0.675  0.943  0.138  1.0
  O  O21  1  0.057  0.325  0.362  1.0
  O  O22  1  0.325  0.057  0.862  1.0
  O  O23  1  0.943  0.675  0.638  1.0
  O  O24  1  0.189  0.727  0.129  1.0
  O  O25  1  0.273  0.811  0.371  1.0
  O  O26  1  0.811  0.273  0.871  1.0
  O  O27  1  0.727  0.189  0.629  1.0
  O  O28  1  0.628  0.198  0.258  1.0
  O  O29  1  0.802  0.372  0.242  1.0
  O  O30  1  0.372  0.802  0.742  1.0
  O  O31  1  0.198  0.628  0.758  1.0
  O  O32  1  0.457  0.766  0.404  1.0
  O  O33  1  0.234  0.543  0.096  1.0
  O  O34  1  0.543  0.234  0.596  1.0
  O  O35  1  0.766  0.457  0.904  1.0
[/CIF]
.
The crystal 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 distorted see-saw-like 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(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 1-coordinate 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 distorted trigonal non-coplanar geometry to one Li(2), one O(5), and one Br(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(2) and one Br(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to 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 CIF file [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.843
_cell_length_b   8.843
_cell_length_c   11.037
_cell_angle_alpha   76.200
_cell_angle_beta   76.200
_cell_angle_gamma   36.788
_symmetry_Int_Tables_number   1
_cell_volume   500.285
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.461  0.539  0.250  1.0
  Li  Li3  1  0.539  0.461  0.750  1.0
  H  H4  1  0.635  0.610  0.849  1.0
  H  H5  1  0.390  0.365  0.651  1.0
  H  H6  1  0.365  0.390  0.151  1.0
  H  H7  1  0.610  0.635  0.349  1.0
  H  H8  1  0.035  0.337  0.039  1.0
  H  H9  1  0.663  0.965  0.461  1.0
  H  H10  1  0.965  0.663  0.961  1.0
  H  H11  1  0.337  0.035  0.539  1.0
  Br  Br12  1  0.825  0.900  0.235  1.0
  Br  Br13  1  0.100  0.175  0.265  1.0
  Br  Br14  1  0.175  0.100  0.765  1.0
  Br  Br15  1  0.900  0.825  0.735  1.0
  O  O16  1  0.737  0.833  0.414  1.0
  O  O17  1  0.167  0.263  0.086  1.0
  O  O18  1  0.263  0.167  0.586  1.0
  O  O19  1  0.833  0.737  0.914  1.0
  O  O20  1  0.675  0.943  0.138  1.0
  O  O21  1  0.057  0.325  0.362  1.0
  O  O22  1  0.325  0.057  0.862  1.0
  O  O23  1  0.943  0.675  0.638  1.0
  O  O24  1  0.189  0.727  0.129  1.0
  O  O25  1  0.273  0.811  0.371  1.0
  O  O26  1  0.811  0.273  0.871  1.0
  O  O27  1  0.727  0.189  0.629  1.0
  O  O28  1  0.628  0.198  0.258  1.0
  O  O29  1  0.802  0.372  0.242  1.0
  O  O30  1  0.372  0.802  0.742  1.0
  O  O31  1  0.198  0.628  0.758  1.0
  O  O32  1  0.457  0.766  0.404  1.0
  O  O33  1  0.234  0.543  0.096  1.0
  O  O34  1  0.543  0.234  0.596  1.0
  O  O35  1  0.766  0.457  0.904  1.0
[/CIF]
.