The material structure described by Li3PS4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent P(1)S4 tetrahedra, corners with two equivalent Li(2)S4 trigonal pyramids, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form LiS4 trigonal pyramids that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent P(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with eight equivalent Li(1)S4 tetrahedra and corners with four equivalent Li(2)S4 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form corner-sharing SLi3P tetrahedra. In the second S site, S(2) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form a mixture of corner and edge-sharing SLi3P tetrahedra. In the third S site, S(3) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form a mixture of corner and edge-sharing SLi3P trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   7.863
_cell_length_c   13.348
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.379
_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  0.704  0.505  0.159  1.0
  Li  Li1  1  0.204  0.495  0.341  1.0
  Li  Li2  1  0.296  0.005  0.841  1.0
  Li  Li3  1  0.796  0.995  0.659  1.0
  Li  Li4  1  0.296  0.495  0.841  1.0
  Li  Li5  1  0.796  0.505  0.659  1.0
  Li  Li6  1  0.704  0.995  0.159  1.0
  Li  Li7  1  0.204  0.005  0.341  1.0
  Li  Li8  1  0.781  0.250  0.429  1.0
  Li  Li9  1  0.281  0.750  0.071  1.0
  Li  Li10  1  0.219  0.750  0.571  1.0
  Li  Li11  1  0.719  0.250  0.929  1.0
  P  P12  1  0.693  0.750  0.406  1.0
  P  P13  1  0.807  0.750  0.906  1.0
  P  P14  1  0.307  0.250  0.594  1.0
  P  P15  1  0.193  0.250  0.094  1.0
  S  S16  1  0.643  0.250  0.596  1.0
  S  S17  1  0.801  0.964  0.335  1.0
  S  S18  1  0.143  0.750  0.904  1.0
  S  S19  1  0.357  0.750  0.404  1.0
  S  S20  1  0.801  0.536  0.335  1.0
  S  S21  1  0.301  0.036  0.165  1.0
  S  S22  1  0.199  0.464  0.665  1.0
  S  S23  1  0.699  0.536  0.835  1.0
  S  S24  1  0.199  0.036  0.665  1.0
  S  S25  1  0.699  0.964  0.835  1.0
  S  S26  1  0.798  0.750  0.551  1.0
  S  S27  1  0.301  0.464  0.165  1.0
  S  S28  1  0.702  0.750  0.051  1.0
  S  S29  1  0.202  0.250  0.449  1.0
  S  S30  1  0.298  0.250  0.949  1.0
  S  S31  1  0.857  0.250  0.096  1.0
[/CIF]
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The material structure described by Li3PS4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent P(1)S4 tetrahedra, corners with two equivalent Li(2)S4 trigonal pyramids, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form LiS4 trigonal pyramids that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent P(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with eight equivalent Li(1)S4 tetrahedra and corners with four equivalent Li(2)S4 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form corner-sharing SLi3P tetrahedra. In the second S site, S(2) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form a mixture of corner and edge-sharing SLi3P tetrahedra. In the third S site, S(3) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form a mixture of corner and edge-sharing SLi3P trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   7.863
_cell_length_c   13.348
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.379
_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  0.704  0.505  0.159  1.0
  Li  Li1  1  0.204  0.495  0.341  1.0
  Li  Li2  1  0.296  0.005  0.841  1.0
  Li  Li3  1  0.796  0.995  0.659  1.0
  Li  Li4  1  0.296  0.495  0.841  1.0
  Li  Li5  1  0.796  0.505  0.659  1.0
  Li  Li6  1  0.704  0.995  0.159  1.0
  Li  Li7  1  0.204  0.005  0.341  1.0
  Li  Li8  1  0.781  0.250  0.429  1.0
  Li  Li9  1  0.281  0.750  0.071  1.0
  Li  Li10  1  0.219  0.750  0.571  1.0
  Li  Li11  1  0.719  0.250  0.929  1.0
  P  P12  1  0.693  0.750  0.406  1.0
  P  P13  1  0.807  0.750  0.906  1.0
  P  P14  1  0.307  0.250  0.594  1.0
  P  P15  1  0.193  0.250  0.094  1.0
  S  S16  1  0.643  0.250  0.596  1.0
  S  S17  1  0.801  0.964  0.335  1.0
  S  S18  1  0.143  0.750  0.904  1.0
  S  S19  1  0.357  0.750  0.404  1.0
  S  S20  1  0.801  0.536  0.335  1.0
  S  S21  1  0.301  0.036  0.165  1.0
  S  S22  1  0.199  0.464  0.665  1.0
  S  S23  1  0.699  0.536  0.835  1.0
  S  S24  1  0.199  0.036  0.665  1.0
  S  S25  1  0.699  0.964  0.835  1.0
  S  S26  1  0.798  0.750  0.551  1.0
  S  S27  1  0.301  0.464  0.165  1.0
  S  S28  1  0.702  0.750  0.051  1.0
  S  S29  1  0.202  0.250  0.449  1.0
  S  S30  1  0.298  0.250  0.949  1.0
  S  S31  1  0.857  0.250  0.096  1.0
[/CIF]
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