The material described by Na5Li3Ti2S8 crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(2), one S(3), one S(4), and three equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with three equivalent Na(2)S6 octahedra, corners with two equivalent Ti(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, edges with two equivalent Na(1)S6 octahedra,  an edgeedge with one Li(1)S4 tetrahedra, edges with two equivalent Ti(1)S4 tetrahedra, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 24-58°. In the second Na site, Na(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, corners with two equivalent Li(1)S4 tetrahedra, corners with two equivalent Ti(1)S4 tetrahedra, edges with two equivalent Li(2)S6 octahedra, edges with two equivalent Li(1)S4 tetrahedra, and edges with two equivalent Ti(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and three equivalent S(4) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form LiS4 tetrahedra that share  a cornercorner with one Na(2)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, corners with two equivalent Ti(1)S4 tetrahedra,  an edgeedge with one Na(1)S6 octahedra,  an edgeedge with one Na(2)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra, and  an edgeedge with one Ti(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-69°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Na(1)S6 octahedra, corners with two equivalent Li(1)S4 tetrahedra, corners with two equivalent Ti(1)S4 tetrahedra, edges with two equivalent Na(2)S6 octahedra, edges with two equivalent Li(1)S4 tetrahedra, edges with two equivalent Ti(1)S4 tetrahedra, and faces with two equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. Ti(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form TiS4 tetrahedra that share  a cornercorner with one Na(2)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Li(1)S4 tetrahedra,  an edgeedge with one Na(2)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, and  an edgeedge with one Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Na(3), three equivalent Na(1), one Li(1), one Li(2), and one Ti(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(2), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(2), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), three equivalent Na(3), one Li(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Li3(TiS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.097
_cell_length_b   10.097
_cell_length_c   12.177
_cell_angle_alpha   52.956
_cell_angle_beta   52.956
_cell_angle_gamma   57.477
_symmetry_Int_Tables_number   1
_cell_volume   760.596
_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
  Na  Na0  1  0.414  0.387  0.734  1.0
  Na  Na1  1  0.008  0.992  0.250  1.0
  Na  Na2  1  0.392  0.900  0.484  1.0
  Na  Na3  1  0.608  0.100  0.516  1.0
  Na  Na4  1  0.586  0.613  0.266  1.0
  Na  Na5  1  0.992  0.008  0.750  1.0
  Na  Na6  1  0.900  0.392  0.984  1.0
  Na  Na7  1  0.100  0.608  0.016  1.0
  Na  Na8  1  0.387  0.414  0.234  1.0
  Na  Na9  1  0.613  0.586  0.766  1.0
  Li  Li10  1  0.806  0.809  0.758  1.0
  Li  Li11  1  0.191  0.194  0.742  1.0
  Li  Li12  1  0.809  0.806  0.258  1.0
  Li  Li13  1  0.500  0.000  0.000  1.0
  Li  Li14  1  0.000  0.500  0.500  1.0
  Li  Li15  1  0.194  0.191  0.242  1.0
  Ti  Ti16  1  0.849  0.319  0.468  1.0
  Ti  Ti17  1  0.151  0.681  0.532  1.0
  Ti  Ti18  1  0.319  0.849  0.968  1.0
  Ti  Ti19  1  0.681  0.151  0.032  1.0
  S  S20  1  0.425  0.317  0.008  1.0
  S  S21  1  0.118  0.710  0.177  1.0
  S  S22  1  0.575  0.683  0.992  1.0
  S  S23  1  0.758  0.884  0.050  1.0
  S  S24  1  0.105  0.666  0.748  1.0
  S  S25  1  0.683  0.575  0.492  1.0
  S  S26  1  0.242  0.116  0.950  1.0
  S  S27  1  0.290  0.882  0.323  1.0
  S  S28  1  0.334  0.895  0.752  1.0
  S  S29  1  0.666  0.105  0.248  1.0
  S  S30  1  0.884  0.758  0.550  1.0
  S  S31  1  0.116  0.242  0.450  1.0
  S  S32  1  0.882  0.290  0.823  1.0
  S  S33  1  0.710  0.118  0.677  1.0
  S  S34  1  0.317  0.425  0.508  1.0
  S  S35  1  0.895  0.334  0.252  1.0
[/CIF]
.
The material described by Na5Li3Ti2S8 crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(2), one S(3), one S(4), and three equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with three equivalent Na(2)S6 octahedra, corners with two equivalent Ti(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, edges with two equivalent Na(1)S6 octahedra,  an edgeedge with one Li(1)S4 tetrahedra, edges with two equivalent Ti(1)S4 tetrahedra, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 24-58°. In the second Na site, Na(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, corners with two equivalent Li(1)S4 tetrahedra, corners with two equivalent Ti(1)S4 tetrahedra, edges with two equivalent Li(2)S6 octahedra, edges with two equivalent Li(1)S4 tetrahedra, and edges with two equivalent Ti(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and three equivalent S(4) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form LiS4 tetrahedra that share  a cornercorner with one Na(2)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, corners with two equivalent Ti(1)S4 tetrahedra,  an edgeedge with one Na(1)S6 octahedra,  an edgeedge with one Na(2)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra, and  an edgeedge with one Ti(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-69°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Na(1)S6 octahedra, corners with two equivalent Li(1)S4 tetrahedra, corners with two equivalent Ti(1)S4 tetrahedra, edges with two equivalent Na(2)S6 octahedra, edges with two equivalent Li(1)S4 tetrahedra, edges with two equivalent Ti(1)S4 tetrahedra, and faces with two equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. Ti(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form TiS4 tetrahedra that share  a cornercorner with one Na(2)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Li(1)S4 tetrahedra,  an edgeedge with one Na(2)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, and  an edgeedge with one Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Na(3), three equivalent Na(1), one Li(1), one Li(2), and one Ti(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(2), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), one Li(2), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), three equivalent Na(3), one Li(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Li3(TiS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.097
_cell_length_b   10.097
_cell_length_c   12.177
_cell_angle_alpha   52.956
_cell_angle_beta   52.956
_cell_angle_gamma   57.477
_symmetry_Int_Tables_number   1
_cell_volume   760.596
_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
  Na  Na0  1  0.414  0.387  0.734  1.0
  Na  Na1  1  0.008  0.992  0.250  1.0
  Na  Na2  1  0.392  0.900  0.484  1.0
  Na  Na3  1  0.608  0.100  0.516  1.0
  Na  Na4  1  0.586  0.613  0.266  1.0
  Na  Na5  1  0.992  0.008  0.750  1.0
  Na  Na6  1  0.900  0.392  0.984  1.0
  Na  Na7  1  0.100  0.608  0.016  1.0
  Na  Na8  1  0.387  0.414  0.234  1.0
  Na  Na9  1  0.613  0.586  0.766  1.0
  Li  Li10  1  0.806  0.809  0.758  1.0
  Li  Li11  1  0.191  0.194  0.742  1.0
  Li  Li12  1  0.809  0.806  0.258  1.0
  Li  Li13  1  0.500  0.000  0.000  1.0
  Li  Li14  1  0.000  0.500  0.500  1.0
  Li  Li15  1  0.194  0.191  0.242  1.0
  Ti  Ti16  1  0.849  0.319  0.468  1.0
  Ti  Ti17  1  0.151  0.681  0.532  1.0
  Ti  Ti18  1  0.319  0.849  0.968  1.0
  Ti  Ti19  1  0.681  0.151  0.032  1.0
  S  S20  1  0.425  0.317  0.008  1.0
  S  S21  1  0.118  0.710  0.177  1.0
  S  S22  1  0.575  0.683  0.992  1.0
  S  S23  1  0.758  0.884  0.050  1.0
  S  S24  1  0.105  0.666  0.748  1.0
  S  S25  1  0.683  0.575  0.492  1.0
  S  S26  1  0.242  0.116  0.950  1.0
  S  S27  1  0.290  0.882  0.323  1.0
  S  S28  1  0.334  0.895  0.752  1.0
  S  S29  1  0.666  0.105  0.248  1.0
  S  S30  1  0.884  0.758  0.550  1.0
  S  S31  1  0.116  0.242  0.450  1.0
  S  S32  1  0.882  0.290  0.823  1.0
  S  S33  1  0.710  0.118  0.677  1.0
  S  S34  1  0.317  0.425  0.508  1.0
  S  S35  1  0.895  0.334  0.252  1.0
[/CIF]
.