The material described by LiHSeO3 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing LiO4 tetrahedra. H(1) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one H(1), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one H(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_LiHSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.371
_cell_length_c   11.393
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.423
_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  0.994  0.938  0.668  1.0
  Li  Li1  1  0.494  0.562  0.332  1.0
  Li  Li2  1  0.006  0.438  0.832  1.0
  Li  Li3  1  0.506  0.062  0.168  1.0
  H  H4  1  0.981  0.929  0.084  1.0
  H  H5  1  0.481  0.571  0.916  1.0
  H  H6  1  0.019  0.429  0.416  1.0
  H  H7  1  0.519  0.071  0.584  1.0
  Se  Se8  1  0.874  0.513  0.100  1.0
  Se  Se9  1  0.374  0.987  0.900  1.0
  Se  Se10  1  0.126  0.013  0.400  1.0
  Se  Se11  1  0.626  0.487  0.600  1.0
  O  O12  1  0.753  0.465  0.963  1.0
  O  O13  1  0.860  0.593  0.691  1.0
  O  O14  1  0.140  0.093  0.809  1.0
  O  O15  1  0.640  0.407  0.191  1.0
  O  O16  1  0.682  0.150  0.619  1.0
  O  O17  1  0.182  0.350  0.381  1.0
  O  O18  1  0.318  0.650  0.881  1.0
  O  O19  1  0.818  0.850  0.119  1.0
  O  O20  1  0.247  0.965  0.537  1.0
  O  O21  1  0.747  0.535  0.463  1.0
  O  O22  1  0.360  0.907  0.309  1.0
  O  O23  1  0.253  0.035  0.037  1.0
[/CIF]
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The material described by LiHSeO3 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing LiO4 tetrahedra. H(1) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one H(1), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one H(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_LiHSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.371
_cell_length_c   11.393
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.423
_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  0.994  0.938  0.668  1.0
  Li  Li1  1  0.494  0.562  0.332  1.0
  Li  Li2  1  0.006  0.438  0.832  1.0
  Li  Li3  1  0.506  0.062  0.168  1.0
  H  H4  1  0.981  0.929  0.084  1.0
  H  H5  1  0.481  0.571  0.916  1.0
  H  H6  1  0.019  0.429  0.416  1.0
  H  H7  1  0.519  0.071  0.584  1.0
  Se  Se8  1  0.874  0.513  0.100  1.0
  Se  Se9  1  0.374  0.987  0.900  1.0
  Se  Se10  1  0.126  0.013  0.400  1.0
  Se  Se11  1  0.626  0.487  0.600  1.0
  O  O12  1  0.753  0.465  0.963  1.0
  O  O13  1  0.860  0.593  0.691  1.0
  O  O14  1  0.140  0.093  0.809  1.0
  O  O15  1  0.640  0.407  0.191  1.0
  O  O16  1  0.682  0.150  0.619  1.0
  O  O17  1  0.182  0.350  0.381  1.0
  O  O18  1  0.318  0.650  0.881  1.0
  O  O19  1  0.818  0.850  0.119  1.0
  O  O20  1  0.247  0.965  0.537  1.0
  O  O21  1  0.747  0.535  0.463  1.0
  O  O22  1  0.360  0.907  0.309  1.0
  O  O23  1  0.253  0.035  0.037  1.0
[/CIF]
.