The material 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 to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Br(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Br(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Br(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Br(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(2) and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Br(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Li(1), one Li(2), one H(1), and one H(2) atom. Br(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BrO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.563
_cell_length_b   8.116
_cell_length_c   10.944
_cell_angle_alpha   109.705
_cell_angle_beta   90.000
_cell_angle_gamma   110.042
_symmetry_Int_Tables_number   1
_cell_volume   433.314
_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  0.500  0.500  1.0
  Li  Li2  1  0.430  0.000  0.250  1.0
  Li  Li3  1  0.570  0.000  0.750  1.0
  H  H4  1  0.549  0.210  0.510  1.0
  H  H5  1  0.338  0.790  0.990  1.0
  H  H6  1  0.451  0.790  0.490  1.0
  H  H7  1  0.662  0.210  0.010  1.0
  H  H8  1  0.770  0.292  0.434  1.0
  H  H9  1  0.478  0.708  0.066  1.0
  H  H10  1  0.230  0.708  0.566  1.0
  H  H11  1  0.522  0.292  0.934  1.0
  Br  Br12  1  0.817  0.741  0.289  1.0
  Br  Br13  1  0.076  0.259  0.211  1.0
  Br  Br14  1  0.183  0.259  0.711  1.0
  Br  Br15  1  0.924  0.741  0.789  1.0
  O  O16  1  0.768  0.652  0.127  1.0
  O  O17  1  0.116  0.348  0.373  1.0
  O  O18  1  0.232  0.348  0.873  1.0
  O  O19  1  0.884  0.652  0.627  1.0
  O  O20  1  0.733  0.570  0.347  1.0
  O  O21  1  0.163  0.430  0.153  1.0
  O  O22  1  0.267  0.430  0.653  1.0
  O  O23  1  0.837  0.570  0.847  1.0
  O  O24  1  0.123  0.872  0.341  1.0
  O  O25  1  0.250  0.128  0.159  1.0
  O  O26  1  0.877  0.128  0.659  1.0
  O  O27  1  0.750  0.872  0.841  1.0
  O  O28  1  0.637  0.870  0.341  1.0
  O  O29  1  0.767  0.130  0.159  1.0
  O  O30  1  0.363  0.130  0.659  1.0
  O  O31  1  0.233  0.870  0.841  1.0
  O  O32  1  0.582  0.253  0.435  1.0
  O  O33  1  0.329  0.747  0.065  1.0
  O  O34  1  0.418  0.747  0.565  1.0
  O  O35  1  0.671  0.253  0.935  1.0
[/CIF]
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The material 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 to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Br(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Br(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Br(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Br(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(2) and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Br(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Li(1), one Li(2), one H(1), and one H(2) atom. Br(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BrO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiH2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.563
_cell_length_b   8.116
_cell_length_c   10.944
_cell_angle_alpha   109.705
_cell_angle_beta   90.000
_cell_angle_gamma   110.042
_symmetry_Int_Tables_number   1
_cell_volume   433.314
_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  0.500  0.500  1.0
  Li  Li2  1  0.430  0.000  0.250  1.0
  Li  Li3  1  0.570  0.000  0.750  1.0
  H  H4  1  0.549  0.210  0.510  1.0
  H  H5  1  0.338  0.790  0.990  1.0
  H  H6  1  0.451  0.790  0.490  1.0
  H  H7  1  0.662  0.210  0.010  1.0
  H  H8  1  0.770  0.292  0.434  1.0
  H  H9  1  0.478  0.708  0.066  1.0
  H  H10  1  0.230  0.708  0.566  1.0
  H  H11  1  0.522  0.292  0.934  1.0
  Br  Br12  1  0.817  0.741  0.289  1.0
  Br  Br13  1  0.076  0.259  0.211  1.0
  Br  Br14  1  0.183  0.259  0.711  1.0
  Br  Br15  1  0.924  0.741  0.789  1.0
  O  O16  1  0.768  0.652  0.127  1.0
  O  O17  1  0.116  0.348  0.373  1.0
  O  O18  1  0.232  0.348  0.873  1.0
  O  O19  1  0.884  0.652  0.627  1.0
  O  O20  1  0.733  0.570  0.347  1.0
  O  O21  1  0.163  0.430  0.153  1.0
  O  O22  1  0.267  0.430  0.653  1.0
  O  O23  1  0.837  0.570  0.847  1.0
  O  O24  1  0.123  0.872  0.341  1.0
  O  O25  1  0.250  0.128  0.159  1.0
  O  O26  1  0.877  0.128  0.659  1.0
  O  O27  1  0.750  0.872  0.841  1.0
  O  O28  1  0.637  0.870  0.341  1.0
  O  O29  1  0.767  0.130  0.159  1.0
  O  O30  1  0.363  0.130  0.659  1.0
  O  O31  1  0.233  0.870  0.841  1.0
  O  O32  1  0.582  0.253  0.435  1.0
  O  O33  1  0.329  0.747  0.065  1.0
  O  O34  1  0.418  0.747  0.565  1.0
  O  O35  1  0.671  0.253  0.935  1.0
[/CIF]
.