The material structure described by LiBrH2O crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent Br(1) atoms to form distorted edge-sharing LiBr4O2 octahedra. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded to one Li(1), one Li(2), and two equivalent H(1) atoms to form distorted corner-sharing OLi2H2 tetrahedra. Br(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Li(2) atoms. is represented by the CIF card [CIF]
data_LiH2BrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.773
_cell_length_b   5.773
_cell_length_c   8.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.511
_symmetry_Int_Tables_number   1
_cell_volume   268.193
_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  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.683  0.317  0.250  1.0
  Li  Li3  1  0.317  0.683  0.750  1.0
  H  H4  1  0.601  0.210  0.941  1.0
  H  H5  1  0.210  0.601  0.059  1.0
  H  H6  1  0.210  0.601  0.441  1.0
  H  H7  1  0.601  0.210  0.559  1.0
  H  H8  1  0.790  0.399  0.559  1.0
  H  H9  1  0.399  0.790  0.059  1.0
  H  H10  1  0.790  0.399  0.941  1.0
  H  H11  1  0.399  0.790  0.441  1.0
  Br  Br12  1  0.220  0.277  0.250  1.0
  Br  Br13  1  0.277  0.220  0.750  1.0
  Br  Br14  1  0.723  0.780  0.250  1.0
  Br  Br15  1  0.780  0.723  0.750  1.0
  O  O16  1  0.745  0.255  0.000  1.0
  O  O17  1  0.745  0.255  0.500  1.0
  O  O18  1  0.255  0.745  0.500  1.0
  O  O19  1  0.255  0.745  1.000  1.0
[/CIF]
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The material structure described by LiBrH2O crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent Br(1) atoms to form distorted edge-sharing LiBr4O2 octahedra. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded to one Li(1), one Li(2), and two equivalent H(1) atoms to form distorted corner-sharing OLi2H2 tetrahedra. Br(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Li(2) atoms. is represented by the CIF card [CIF]
data_LiH2BrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.773
_cell_length_b   5.773
_cell_length_c   8.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.511
_symmetry_Int_Tables_number   1
_cell_volume   268.193
_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  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.683  0.317  0.250  1.0
  Li  Li3  1  0.317  0.683  0.750  1.0
  H  H4  1  0.601  0.210  0.941  1.0
  H  H5  1  0.210  0.601  0.059  1.0
  H  H6  1  0.210  0.601  0.441  1.0
  H  H7  1  0.601  0.210  0.559  1.0
  H  H8  1  0.790  0.399  0.559  1.0
  H  H9  1  0.399  0.790  0.059  1.0
  H  H10  1  0.790  0.399  0.941  1.0
  H  H11  1  0.399  0.790  0.441  1.0
  Br  Br12  1  0.220  0.277  0.250  1.0
  Br  Br13  1  0.277  0.220  0.750  1.0
  Br  Br14  1  0.723  0.780  0.250  1.0
  Br  Br15  1  0.780  0.723  0.750  1.0
  O  O16  1  0.745  0.255  0.000  1.0
  O  O17  1  0.745  0.255  0.500  1.0
  O  O18  1  0.255  0.745  0.500  1.0
  O  O19  1  0.255  0.745  1.000  1.0
[/CIF]
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