The structure described by Li3TiS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with four equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Li(2)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 41-65°. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Li(2)S4 trigonal pyramids, edges with two equivalent Li(2)S4 trigonal pyramids, and faces with two equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SLi4Ti2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li3TiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.962
_cell_length_b   6.962
_cell_length_c   5.915
_cell_angle_alpha   73.758
_cell_angle_beta   73.758
_cell_angle_gamma   113.237
_symmetry_Int_Tables_number   1
_cell_volume   226.854
_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  0.099  0.554  0.201  1.0
  Li  Li1  1  0.538  0.462  0.250  1.0
  Li  Li2  1  0.554  0.099  0.701  1.0
  Li  Li3  1  0.446  0.901  0.299  1.0
  Li  Li4  1  0.462  0.538  0.750  1.0
  Li  Li5  1  0.901  0.446  0.799  1.0
  Ti  Ti6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.641  0.827  0.925  1.0
  S  S9  1  0.824  0.176  0.250  1.0
  S  S10  1  0.359  0.173  0.075  1.0
  S  S11  1  0.176  0.824  0.750  1.0
  S  S12  1  0.827  0.641  0.425  1.0
  S  S13  1  0.173  0.359  0.575  1.0
[/CIF]
.
The structure described by Li3TiS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with four equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Li(2)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 41-65°. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Li(2)S4 trigonal pyramids, edges with two equivalent Li(2)S4 trigonal pyramids, and faces with two equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SLi4Ti2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li3TiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.962
_cell_length_b   6.962
_cell_length_c   5.915
_cell_angle_alpha   73.758
_cell_angle_beta   73.758
_cell_angle_gamma   113.237
_symmetry_Int_Tables_number   1
_cell_volume   226.854
_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  0.099  0.554  0.201  1.0
  Li  Li1  1  0.538  0.462  0.250  1.0
  Li  Li2  1  0.554  0.099  0.701  1.0
  Li  Li3  1  0.446  0.901  0.299  1.0
  Li  Li4  1  0.462  0.538  0.750  1.0
  Li  Li5  1  0.901  0.446  0.799  1.0
  Ti  Ti6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.641  0.827  0.925  1.0
  S  S9  1  0.824  0.176  0.250  1.0
  S  S10  1  0.359  0.173  0.075  1.0
  S  S11  1  0.176  0.824  0.750  1.0
  S  S12  1  0.827  0.641  0.425  1.0
  S  S13  1  0.173  0.359  0.575  1.0
[/CIF]
.