The compound described by LiTi2S4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to two equivalent Li(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SLi2Ti3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.049
_cell_length_b   7.049
_cell_length_c   5.923
_cell_angle_alpha   65.663
_cell_angle_beta   65.663
_cell_angle_gamma   28.115
_symmetry_Int_Tables_number   1
_cell_volume   125.544
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.246  0.246  0.760  1.0
  Ti  Ti2  1  0.754  0.754  0.240  1.0
  S  S3  1  0.368  0.368  0.966  1.0
  S  S4  1  0.864  0.864  0.473  1.0
  S  S5  1  0.136  0.136  0.527  1.0
  S  S6  1  0.632  0.632  0.034  1.0
[/CIF]
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The compound described by LiTi2S4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to two equivalent Li(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SLi2Ti3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.049
_cell_length_b   7.049
_cell_length_c   5.923
_cell_angle_alpha   65.663
_cell_angle_beta   65.663
_cell_angle_gamma   28.115
_symmetry_Int_Tables_number   1
_cell_volume   125.544
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.246  0.246  0.760  1.0
  Ti  Ti2  1  0.754  0.754  0.240  1.0
  S  S3  1  0.368  0.368  0.966  1.0
  S  S4  1  0.864  0.864  0.473  1.0
  S  S5  1  0.136  0.136  0.527  1.0
  S  S6  1  0.632  0.632  0.034  1.0
[/CIF]
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