The material described by Li2PS3 crystallizes in the hexagonal P6_3cm space group. Li(1) is bonded to six equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Li2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.156
_cell_length_c   6.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   210.405
_cell_formula_units_Z   2
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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.667  0.333  0.500  1.0
  Li  Li2  1  0.667  0.333  0.000  1.0
  Li  Li3  1  0.333  0.667  0.000  1.0
  P  P4  1  0.000  0.000  0.699  1.0
  P  P5  1  0.000  0.000  0.199  1.0
  S  S6  1  0.328  0.000  0.741  1.0
  S  S7  1  0.672  0.672  0.741  1.0
  S  S8  1  0.000  0.328  0.741  1.0
  S  S9  1  0.672  0.000  0.241  1.0
  S  S10  1  0.328  0.328  0.241  1.0
  S  S11  1  0.000  0.672  0.241  1.0
[/CIF]
.
The material described by Li2PS3 crystallizes in the hexagonal P6_3cm space group. Li(1) is bonded to six equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Li2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.156
_cell_length_c   6.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   210.405
_cell_formula_units_Z   2
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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.667  0.333  0.500  1.0
  Li  Li2  1  0.667  0.333  0.000  1.0
  Li  Li3  1  0.333  0.667  0.000  1.0
  P  P4  1  0.000  0.000  0.699  1.0
  P  P5  1  0.000  0.000  0.199  1.0
  S  S6  1  0.328  0.000  0.741  1.0
  S  S7  1  0.672  0.672  0.741  1.0
  S  S8  1  0.000  0.328  0.741  1.0
  S  S9  1  0.672  0.000  0.241  1.0
  S  S10  1  0.328  0.328  0.241  1.0
  S  S11  1  0.000  0.672  0.241  1.0
[/CIF]
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