The compound 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 to two equivalent O(3) and two equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Br(1)O4 trigonal pyramids. 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 bent 150 degrees 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 to one O(1), one O(2), one O(3), and one O(4) atom to form distorted BrO4 trigonal pyramids that share corners with two equivalent Li(2)O4 trigonal pyramids. is represented by the CIF file [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.258
_cell_length_b   9.258
_cell_length_c   11.168
_cell_angle_alpha   87.541
_cell_angle_beta   87.541
_cell_angle_gamma   30.913
_symmetry_Int_Tables_number   1
_cell_volume   491.293
_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  0.463  0.537  0.250  1.0
  Li  Li3  1  0.537  0.463  0.750  1.0
  H  H4  1  0.606  0.628  0.869  1.0
  H  H5  1  0.372  0.394  0.631  1.0
  H  H6  1  0.394  0.372  0.131  1.0
  H  H7  1  0.628  0.606  0.369  1.0
  H  H8  1  0.999  0.364  0.035  1.0
  H  H9  1  0.636  0.001  0.465  1.0
  H  H10  1  0.001  0.636  0.965  1.0
  H  H11  1  0.364  0.999  0.535  1.0
  Br  Br12  1  0.842  0.877  0.260  1.0
  Br  Br13  1  0.123  0.158  0.240  1.0
  Br  Br14  1  0.158  0.123  0.740  1.0
  Br  Br15  1  0.877  0.842  0.760  1.0
  O  O16  1  0.721  0.859  0.411  1.0
  O  O17  1  0.141  0.279  0.089  1.0
  O  O18  1  0.279  0.141  0.589  1.0
  O  O19  1  0.859  0.721  0.911  1.0
  O  O20  1  0.677  0.932  0.155  1.0
  O  O21  1  0.068  0.323  0.345  1.0
  O  O22  1  0.323  0.068  0.845  1.0
  O  O23  1  0.932  0.677  0.655  1.0
  O  O24  1  0.138  0.751  0.147  1.0
  O  O25  1  0.249  0.862  0.353  1.0
  O  O26  1  0.862  0.249  0.853  1.0
  O  O27  1  0.751  0.138  0.647  1.0
  O  O28  1  0.636  0.193  0.289  1.0
  O  O29  1  0.807  0.364  0.211  1.0
  O  O30  1  0.364  0.807  0.711  1.0
  O  O31  1  0.193  0.636  0.789  1.0
  O  O32  1  0.467  0.737  0.425  1.0
  O  O33  1  0.263  0.533  0.075  1.0
  O  O34  1  0.533  0.263  0.575  1.0
  O  O35  1  0.737  0.467  0.925  1.0
[/CIF]
.
The compound 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 to two equivalent O(3) and two equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Br(1)O4 trigonal pyramids. 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 bent 150 degrees 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 to one O(1), one O(2), one O(3), and one O(4) atom to form distorted BrO4 trigonal pyramids that share corners with two equivalent Li(2)O4 trigonal pyramids. is represented by the CIF file [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.258
_cell_length_b   9.258
_cell_length_c   11.168
_cell_angle_alpha   87.541
_cell_angle_beta   87.541
_cell_angle_gamma   30.913
_symmetry_Int_Tables_number   1
_cell_volume   491.293
_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  0.463  0.537  0.250  1.0
  Li  Li3  1  0.537  0.463  0.750  1.0
  H  H4  1  0.606  0.628  0.869  1.0
  H  H5  1  0.372  0.394  0.631  1.0
  H  H6  1  0.394  0.372  0.131  1.0
  H  H7  1  0.628  0.606  0.369  1.0
  H  H8  1  0.999  0.364  0.035  1.0
  H  H9  1  0.636  0.001  0.465  1.0
  H  H10  1  0.001  0.636  0.965  1.0
  H  H11  1  0.364  0.999  0.535  1.0
  Br  Br12  1  0.842  0.877  0.260  1.0
  Br  Br13  1  0.123  0.158  0.240  1.0
  Br  Br14  1  0.158  0.123  0.740  1.0
  Br  Br15  1  0.877  0.842  0.760  1.0
  O  O16  1  0.721  0.859  0.411  1.0
  O  O17  1  0.141  0.279  0.089  1.0
  O  O18  1  0.279  0.141  0.589  1.0
  O  O19  1  0.859  0.721  0.911  1.0
  O  O20  1  0.677  0.932  0.155  1.0
  O  O21  1  0.068  0.323  0.345  1.0
  O  O22  1  0.323  0.068  0.845  1.0
  O  O23  1  0.932  0.677  0.655  1.0
  O  O24  1  0.138  0.751  0.147  1.0
  O  O25  1  0.249  0.862  0.353  1.0
  O  O26  1  0.862  0.249  0.853  1.0
  O  O27  1  0.751  0.138  0.647  1.0
  O  O28  1  0.636  0.193  0.289  1.0
  O  O29  1  0.807  0.364  0.211  1.0
  O  O30  1  0.364  0.807  0.711  1.0
  O  O31  1  0.193  0.636  0.789  1.0
  O  O32  1  0.467  0.737  0.425  1.0
  O  O33  1  0.263  0.533  0.075  1.0
  O  O34  1  0.533  0.263  0.575  1.0
  O  O35  1  0.737  0.467  0.925  1.0
[/CIF]
.