The structure described by Li2PS3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. P(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one P(1) atom. In the second S site, S(2) 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   6.164
_cell_length_b   6.440
_cell_length_c   10.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.356
_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  0.744  0.500  0.083  1.0
  Li  Li1  1  0.756  1.000  0.083  1.0
  Li  Li2  1  0.244  0.000  0.917  1.0
  Li  Li3  1  0.256  0.500  0.583  1.0
  Li  Li4  1  0.256  0.500  0.917  1.0
  Li  Li5  1  0.244  0.000  0.583  1.0
  Li  Li6  1  0.756  1.000  0.417  1.0
  Li  Li7  1  0.744  0.500  0.417  1.0
  P  P8  1  0.750  0.296  0.750  1.0
  P  P9  1  0.250  0.704  0.250  1.0
  P  P10  1  0.250  0.204  0.250  1.0
  P  P11  1  0.750  0.796  0.750  1.0
  S  S12  1  0.914  0.750  0.914  1.0
  S  S13  1  0.586  0.250  0.914  1.0
  S  S14  1  0.586  0.250  0.586  1.0
  S  S15  1  0.422  0.755  0.750  1.0
  S  S16  1  0.414  0.750  0.086  1.0
  S  S17  1  0.414  0.750  0.414  1.0
  S  S18  1  0.086  0.250  0.414  1.0
  S  S19  1  0.086  0.250  0.086  1.0
  S  S20  1  0.078  0.255  0.750  1.0
  S  S21  1  0.922  0.745  0.250  1.0
  S  S22  1  0.914  0.750  0.586  1.0
  S  S23  1  0.578  0.245  0.250  1.0
[/CIF]
.
The structure described by Li2PS3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. P(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one P(1) atom. In the second S site, S(2) 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   6.164
_cell_length_b   6.440
_cell_length_c   10.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.356
_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  0.744  0.500  0.083  1.0
  Li  Li1  1  0.756  1.000  0.083  1.0
  Li  Li2  1  0.244  0.000  0.917  1.0
  Li  Li3  1  0.256  0.500  0.583  1.0
  Li  Li4  1  0.256  0.500  0.917  1.0
  Li  Li5  1  0.244  0.000  0.583  1.0
  Li  Li6  1  0.756  1.000  0.417  1.0
  Li  Li7  1  0.744  0.500  0.417  1.0
  P  P8  1  0.750  0.296  0.750  1.0
  P  P9  1  0.250  0.704  0.250  1.0
  P  P10  1  0.250  0.204  0.250  1.0
  P  P11  1  0.750  0.796  0.750  1.0
  S  S12  1  0.914  0.750  0.914  1.0
  S  S13  1  0.586  0.250  0.914  1.0
  S  S14  1  0.586  0.250  0.586  1.0
  S  S15  1  0.422  0.755  0.750  1.0
  S  S16  1  0.414  0.750  0.086  1.0
  S  S17  1  0.414  0.750  0.414  1.0
  S  S18  1  0.086  0.250  0.414  1.0
  S  S19  1  0.086  0.250  0.086  1.0
  S  S20  1  0.078  0.255  0.750  1.0
  S  S21  1  0.922  0.745  0.250  1.0
  S  S22  1  0.914  0.750  0.586  1.0
  S  S23  1  0.578  0.245  0.250  1.0
[/CIF]
.