The material described by Li2WS4 is Spinel-like 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 two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with four equivalent Li(2)S6 octahedra, corners with two equivalent W(1)S4 tetrahedra, edges with two equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with two equivalent W(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second Li site, Li(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form LiS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, corners with four equivalent W(1)S4 tetrahedra, edges with two equivalent Li(1)S6 octahedra, and  an edgeedge with one W(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-57°. W(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form WS4 tetrahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra, and edges with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one W(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one W(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one W(1) atom. is represented by the CIF file [CIF]
data_Li2WS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   7.770
_cell_length_c   13.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.088
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.505  0.750  0.232  1.0
  Li  Li3  1  0.005  0.250  0.268  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.995  0.750  0.732  1.0
  Li  Li7  1  0.495  0.250  0.768  1.0
  W  W8  1  0.385  0.250  0.089  1.0
  W  W9  1  0.885  0.750  0.411  1.0
  W  W10  1  0.115  0.250  0.589  1.0
  W  W11  1  0.615  0.750  0.911  1.0
  S  S12  1  0.744  0.750  0.068  1.0
  S  S13  1  0.747  0.250  0.091  1.0
  S  S14  1  0.255  0.019  0.166  1.0
  S  S15  1  0.255  0.481  0.166  1.0
  S  S16  1  0.755  0.519  0.334  1.0
  S  S17  1  0.755  0.981  0.334  1.0
  S  S18  1  0.247  0.750  0.409  1.0
  S  S19  1  0.244  0.250  0.432  1.0
  S  S20  1  0.756  0.750  0.568  1.0
  S  S21  1  0.753  0.250  0.591  1.0
  S  S22  1  0.245  0.019  0.666  1.0
  S  S23  1  0.245  0.481  0.666  1.0
  S  S24  1  0.745  0.519  0.834  1.0
  S  S25  1  0.745  0.981  0.834  1.0
  S  S26  1  0.253  0.750  0.909  1.0
  S  S27  1  0.256  0.250  0.932  1.0
[/CIF]
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The material described by Li2WS4 is Spinel-like 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 two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with four equivalent Li(2)S6 octahedra, corners with two equivalent W(1)S4 tetrahedra, edges with two equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with two equivalent W(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second Li site, Li(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form LiS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, corners with four equivalent W(1)S4 tetrahedra, edges with two equivalent Li(1)S6 octahedra, and  an edgeedge with one W(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-57°. W(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form WS4 tetrahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra, and edges with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one W(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one W(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one W(1) atom. is represented by the CIF file [CIF]
data_Li2WS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   7.770
_cell_length_c   13.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.088
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.505  0.750  0.232  1.0
  Li  Li3  1  0.005  0.250  0.268  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.995  0.750  0.732  1.0
  Li  Li7  1  0.495  0.250  0.768  1.0
  W  W8  1  0.385  0.250  0.089  1.0
  W  W9  1  0.885  0.750  0.411  1.0
  W  W10  1  0.115  0.250  0.589  1.0
  W  W11  1  0.615  0.750  0.911  1.0
  S  S12  1  0.744  0.750  0.068  1.0
  S  S13  1  0.747  0.250  0.091  1.0
  S  S14  1  0.255  0.019  0.166  1.0
  S  S15  1  0.255  0.481  0.166  1.0
  S  S16  1  0.755  0.519  0.334  1.0
  S  S17  1  0.755  0.981  0.334  1.0
  S  S18  1  0.247  0.750  0.409  1.0
  S  S19  1  0.244  0.250  0.432  1.0
  S  S20  1  0.756  0.750  0.568  1.0
  S  S21  1  0.753  0.250  0.591  1.0
  S  S22  1  0.245  0.019  0.666  1.0
  S  S23  1  0.245  0.481  0.666  1.0
  S  S24  1  0.745  0.519  0.834  1.0
  S  S25  1  0.745  0.981  0.834  1.0
  S  S26  1  0.253  0.750  0.909  1.0
  S  S27  1  0.256  0.250  0.932  1.0
[/CIF]
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