The crystal structure described by LiSH crystallizes in the tetragonal P4_2/mbc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. H(1) is bonded in a single-bond geometry to one S(1) atom. S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one H(1) atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.836
_cell_length_b   7.836
_cell_length_c   6.117
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.648
_cell_formula_units_Z   8
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  0.750  1.0
  Li  Li1  1  0.500  0.000  0.750  1.0
  Li  Li2  1  0.000  0.500  0.250  1.0
  Li  Li3  1  0.000  0.000  0.250  1.0
  Li  Li4  1  0.500  0.500  0.250  1.0
  Li  Li5  1  0.500  0.500  0.750  1.0
  Li  Li6  1  0.500  0.000  0.250  1.0
  Li  Li7  1  0.000  0.000  0.750  1.0
  H  H8  1  0.251  0.813  0.000  1.0
  H  H9  1  0.749  0.187  0.000  1.0
  H  H10  1  0.187  0.251  0.500  1.0
  H  H11  1  0.751  0.687  0.000  1.0
  H  H12  1  0.687  0.249  0.500  1.0
  H  H13  1  0.313  0.751  0.500  1.0
  H  H14  1  0.249  0.313  0.000  1.0
  H  H15  1  0.813  0.749  0.500  1.0
  S  S16  1  0.250  0.984  0.000  1.0
  S  S17  1  0.750  0.016  0.000  1.0
  S  S18  1  0.016  0.250  0.500  1.0
  S  S19  1  0.984  0.750  0.500  1.0
  S  S20  1  0.484  0.750  0.500  1.0
  S  S21  1  0.750  0.516  0.000  1.0
  S  S22  1  0.250  0.484  0.000  1.0
  S  S23  1  0.516  0.250  0.500  1.0
[/CIF]
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The crystal structure described by LiSH crystallizes in the tetragonal P4_2/mbc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. H(1) is bonded in a single-bond geometry to one S(1) atom. S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one H(1) atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.836
_cell_length_b   7.836
_cell_length_c   6.117
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.648
_cell_formula_units_Z   8
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  0.750  1.0
  Li  Li1  1  0.500  0.000  0.750  1.0
  Li  Li2  1  0.000  0.500  0.250  1.0
  Li  Li3  1  0.000  0.000  0.250  1.0
  Li  Li4  1  0.500  0.500  0.250  1.0
  Li  Li5  1  0.500  0.500  0.750  1.0
  Li  Li6  1  0.500  0.000  0.250  1.0
  Li  Li7  1  0.000  0.000  0.750  1.0
  H  H8  1  0.251  0.813  0.000  1.0
  H  H9  1  0.749  0.187  0.000  1.0
  H  H10  1  0.187  0.251  0.500  1.0
  H  H11  1  0.751  0.687  0.000  1.0
  H  H12  1  0.687  0.249  0.500  1.0
  H  H13  1  0.313  0.751  0.500  1.0
  H  H14  1  0.249  0.313  0.000  1.0
  H  H15  1  0.813  0.749  0.500  1.0
  S  S16  1  0.250  0.984  0.000  1.0
  S  S17  1  0.750  0.016  0.000  1.0
  S  S18  1  0.016  0.250  0.500  1.0
  S  S19  1  0.984  0.750  0.500  1.0
  S  S20  1  0.484  0.750  0.500  1.0
  S  S21  1  0.750  0.516  0.000  1.0
  S  S22  1  0.250  0.484  0.000  1.0
  S  S23  1  0.516  0.250  0.500  1.0
[/CIF]
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