The material described by Li2(TaS2)3 crystallizes in the hexagonal P6_322 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ta(2)S6 pentagonal pyramids, edges with three equivalent Li(2)S6 octahedra, and faces with two equivalent Ta(1)S6 pentagonal pyramids. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Ta(1)S6 pentagonal pyramids, corners with six equivalent Ta(2)S6 pentagonal pyramids, edges with three equivalent Li(1)S6 octahedra, and faces with two equivalent Ta(2)S6 pentagonal pyramids. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent Li(2)S6 octahedra, edges with six equivalent Ta(2)S6 pentagonal pyramids, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Ta site, Ta(2) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent Li(2)S6 octahedra, corners with six equivalent Li(1)S6 octahedra, edges with three equivalent Ta(1)S6 pentagonal pyramids, edges with three equivalent Ta(2)S6 pentagonal pyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. S(1) is bonded to one Li(1), one Li(2), one Ta(1), and two equivalent Ta(2) atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Ta3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2(TaS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   12.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   375.487
_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  1.000  1.000  0.250  1.0
  Li  Li1  1  1.000  1.000  0.750  1.0
  Li  Li2  1  0.333  0.667  0.250  1.0
  Li  Li3  1  0.667  0.333  0.750  1.0
  Ta  Ta4  1  0.000  0.000  1.000  1.0
  Ta  Ta5  1  1.000  1.000  0.500  1.0
  Ta  Ta6  1  0.333  0.667  0.501  1.0
  Ta  Ta7  1  0.333  0.667  0.999  1.0
  Ta  Ta8  1  0.667  0.333  0.001  1.0
  Ta  Ta9  1  0.667  0.333  0.499  1.0
  S  S10  1  0.000  0.334  0.879  1.0
  S  S11  1  1.000  0.334  0.121  1.0
  S  S12  1  0.000  0.666  0.621  1.0
  S  S13  1  1.000  0.666  0.379  1.0
  S  S14  1  0.334  1.000  0.879  1.0
  S  S15  1  0.334  0.334  0.621  1.0
  S  S16  1  0.334  0.334  0.379  1.0
  S  S17  1  0.334  0.000  0.121  1.0
  S  S18  1  0.666  0.666  0.879  1.0
  S  S19  1  0.666  0.666  0.121  1.0
  S  S20  1  0.666  1.000  0.621  1.0
  S  S21  1  0.666  0.000  0.379  1.0
[/CIF]
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The material described by Li2(TaS2)3 crystallizes in the hexagonal P6_322 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ta(2)S6 pentagonal pyramids, edges with three equivalent Li(2)S6 octahedra, and faces with two equivalent Ta(1)S6 pentagonal pyramids. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Ta(1)S6 pentagonal pyramids, corners with six equivalent Ta(2)S6 pentagonal pyramids, edges with three equivalent Li(1)S6 octahedra, and faces with two equivalent Ta(2)S6 pentagonal pyramids. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent Li(2)S6 octahedra, edges with six equivalent Ta(2)S6 pentagonal pyramids, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Ta site, Ta(2) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent Li(2)S6 octahedra, corners with six equivalent Li(1)S6 octahedra, edges with three equivalent Ta(1)S6 pentagonal pyramids, edges with three equivalent Ta(2)S6 pentagonal pyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. S(1) is bonded to one Li(1), one Li(2), one Ta(1), and two equivalent Ta(2) atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Ta3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2(TaS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   12.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   375.487
_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  1.000  1.000  0.250  1.0
  Li  Li1  1  1.000  1.000  0.750  1.0
  Li  Li2  1  0.333  0.667  0.250  1.0
  Li  Li3  1  0.667  0.333  0.750  1.0
  Ta  Ta4  1  0.000  0.000  1.000  1.0
  Ta  Ta5  1  1.000  1.000  0.500  1.0
  Ta  Ta6  1  0.333  0.667  0.501  1.0
  Ta  Ta7  1  0.333  0.667  0.999  1.0
  Ta  Ta8  1  0.667  0.333  0.001  1.0
  Ta  Ta9  1  0.667  0.333  0.499  1.0
  S  S10  1  0.000  0.334  0.879  1.0
  S  S11  1  1.000  0.334  0.121  1.0
  S  S12  1  0.000  0.666  0.621  1.0
  S  S13  1  1.000  0.666  0.379  1.0
  S  S14  1  0.334  1.000  0.879  1.0
  S  S15  1  0.334  0.334  0.621  1.0
  S  S16  1  0.334  0.334  0.379  1.0
  S  S17  1  0.334  0.000  0.121  1.0
  S  S18  1  0.666  0.666  0.879  1.0
  S  S19  1  0.666  0.666  0.121  1.0
  S  S20  1  0.666  1.000  0.621  1.0
  S  S21  1  0.666  0.000  0.379  1.0
[/CIF]
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