The material described by LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Li(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. is represented by the CIF file [CIF]
data_LiTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.438
_cell_length_b   3.438
_cell_length_c   6.175
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   63.219
_cell_formula_units_Z   1
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  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.667  0.333  0.763  1.0
  S  S3  1  0.333  0.667  0.237  1.0
[/CIF]
.
The material described by LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Li(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. is represented by the CIF file [CIF]
data_LiTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.438
_cell_length_b   3.438
_cell_length_c   6.175
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   63.219
_cell_formula_units_Z   1
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  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.667  0.333  0.763  1.0
  S  S3  1  0.333  0.667  0.237  1.0
[/CIF]
.