The crystal structure described by Li2TeS3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted LiS5 square pyramids that share corners with five equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S5 square pyramids, and edges with two equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-85°. In the second Li site, Li(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form LiS6 octahedra that share corners with four equivalent Li(2)S6 octahedra, corners with five equivalent Li(1)S5 square pyramids, edges with two equivalent Li(2)S6 octahedra, and edges with two equivalent Li(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 3-7°. Te(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. 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 Te(1) atom. In the second S site, S(2) is bonded to one Li(1), three equivalent Li(2), and one Te(1) atom to form a mixture of edge and corner-sharing SLi4Te square pyramids. In the third S site, S(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one Te(1) atom to form a mixture of distorted edge and corner-sharing SLi4Te square pyramids. is represented by the CIF file [CIF]
data_Li2TeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.515
_cell_length_b   5.390
_cell_length_c   7.870
_cell_angle_alpha   88.506
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.309
_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  0.729  0.259  0.646  1.0
  Li  Li1  1  0.771  0.259  0.146  1.0
  Li  Li2  1  0.271  0.741  0.354  1.0
  Li  Li3  1  0.229  0.741  0.854  1.0
  Li  Li4  1  0.587  0.760  0.870  1.0
  Li  Li5  1  0.913  0.760  0.370  1.0
  Li  Li6  1  0.413  0.240  0.130  1.0
  Li  Li7  1  0.087  0.240  0.630  1.0
  Te  Te8  1  0.913  0.719  0.817  1.0
  Te  Te9  1  0.087  0.281  0.183  1.0
  Te  Te10  1  0.413  0.281  0.683  1.0
  Te  Te11  1  0.587  0.719  0.317  1.0
  S  S12  1  0.402  0.719  0.637  1.0
  S  S13  1  0.098  0.719  0.137  1.0
  S  S14  1  0.427  0.745  0.130  1.0
  S  S15  1  0.573  0.255  0.870  1.0
  S  S16  1  0.744  0.768  0.122  1.0
  S  S17  1  0.256  0.232  0.878  1.0
  S  S18  1  0.598  0.281  0.363  1.0
  S  S19  1  0.902  0.281  0.863  1.0
  S  S20  1  0.073  0.745  0.630  1.0
  S  S21  1  0.927  0.255  0.370  1.0
  S  S22  1  0.756  0.768  0.622  1.0
  S  S23  1  0.244  0.232  0.378  1.0
[/CIF]
.
The crystal structure described by Li2TeS3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), two equivalent S(1), and two equivalent S(3) atoms to form distorted LiS5 square pyramids that share corners with five equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S5 square pyramids, and edges with two equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-85°. In the second Li site, Li(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form LiS6 octahedra that share corners with four equivalent Li(2)S6 octahedra, corners with five equivalent Li(1)S5 square pyramids, edges with two equivalent Li(2)S6 octahedra, and edges with two equivalent Li(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 3-7°. Te(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. 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 Te(1) atom. In the second S site, S(2) is bonded to one Li(1), three equivalent Li(2), and one Te(1) atom to form a mixture of edge and corner-sharing SLi4Te square pyramids. In the third S site, S(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one Te(1) atom to form a mixture of distorted edge and corner-sharing SLi4Te square pyramids. is represented by the CIF file [CIF]
data_Li2TeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.515
_cell_length_b   5.390
_cell_length_c   7.870
_cell_angle_alpha   88.506
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.309
_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  0.729  0.259  0.646  1.0
  Li  Li1  1  0.771  0.259  0.146  1.0
  Li  Li2  1  0.271  0.741  0.354  1.0
  Li  Li3  1  0.229  0.741  0.854  1.0
  Li  Li4  1  0.587  0.760  0.870  1.0
  Li  Li5  1  0.913  0.760  0.370  1.0
  Li  Li6  1  0.413  0.240  0.130  1.0
  Li  Li7  1  0.087  0.240  0.630  1.0
  Te  Te8  1  0.913  0.719  0.817  1.0
  Te  Te9  1  0.087  0.281  0.183  1.0
  Te  Te10  1  0.413  0.281  0.683  1.0
  Te  Te11  1  0.587  0.719  0.317  1.0
  S  S12  1  0.402  0.719  0.637  1.0
  S  S13  1  0.098  0.719  0.137  1.0
  S  S14  1  0.427  0.745  0.130  1.0
  S  S15  1  0.573  0.255  0.870  1.0
  S  S16  1  0.744  0.768  0.122  1.0
  S  S17  1  0.256  0.232  0.878  1.0
  S  S18  1  0.598  0.281  0.363  1.0
  S  S19  1  0.902  0.281  0.863  1.0
  S  S20  1  0.073  0.745  0.630  1.0
  S  S21  1  0.927  0.255  0.370  1.0
  S  S22  1  0.756  0.768  0.622  1.0
  S  S23  1  0.244  0.232  0.378  1.0
[/CIF]
.