The compound described by Li3(VS2)4 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(2), one S(3), and one S(4) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one S(1), one S(5), and two equivalent S(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted edge-sharing VS6 octahedra. In the third V site, V(3) is bonded to one S(1), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form distorted edge-sharing VS6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one V(3), and two equivalent V(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one V(1), and two equivalent V(2) atoms. In the third S site, S(3) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form distorted corner-sharing SLiV3 trigonal pyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one V(1), one V(2), and one V(3) atom. In the fifth S site, S(5) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_Li3(VS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   7.630
_cell_length_c   6.663
_cell_angle_alpha   64.032
_cell_angle_beta   60.042
_cell_angle_gamma   64.148
_symmetry_Int_Tables_number   1
_cell_volume   253.012
_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  0.343  0.433  0.345  1.0
  Li  Li1  1  0.879  0.433  0.345  1.0
  Li  Li2  1  0.343  0.432  0.882  1.0
  V  V3  1  0.004  0.986  0.006  1.0
  V  V4  1  0.947  0.992  0.534  1.0
  V  V5  1  0.527  0.992  0.534  1.0
  V  V6  1  0.528  0.993  0.952  1.0
  S  S7  1  0.271  0.183  0.275  1.0
  S  S8  1  0.760  0.219  0.260  1.0
  S  S9  1  0.728  0.795  0.241  1.0
  S  S10  1  0.236  0.795  0.241  1.0
  S  S11  1  0.256  0.221  0.763  1.0
  S  S12  1  0.760  0.221  0.763  1.0
  S  S13  1  0.236  0.793  0.734  1.0
  S  S14  1  0.750  0.745  0.756  1.0
[/CIF]
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The compound described by Li3(VS2)4 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(2), one S(3), and one S(4) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one S(1), one S(5), and two equivalent S(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted edge-sharing VS6 octahedra. In the third V site, V(3) is bonded to one S(1), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form distorted edge-sharing VS6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one V(3), and two equivalent V(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one V(1), and two equivalent V(2) atoms. In the third S site, S(3) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form distorted corner-sharing SLiV3 trigonal pyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one V(1), one V(2), and one V(3) atom. In the fifth S site, S(5) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_Li3(VS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   7.630
_cell_length_c   6.663
_cell_angle_alpha   64.032
_cell_angle_beta   60.042
_cell_angle_gamma   64.148
_symmetry_Int_Tables_number   1
_cell_volume   253.012
_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  0.343  0.433  0.345  1.0
  Li  Li1  1  0.879  0.433  0.345  1.0
  Li  Li2  1  0.343  0.432  0.882  1.0
  V  V3  1  0.004  0.986  0.006  1.0
  V  V4  1  0.947  0.992  0.534  1.0
  V  V5  1  0.527  0.992  0.534  1.0
  V  V6  1  0.528  0.993  0.952  1.0
  S  S7  1  0.271  0.183  0.275  1.0
  S  S8  1  0.760  0.219  0.260  1.0
  S  S9  1  0.728  0.795  0.241  1.0
  S  S10  1  0.236  0.795  0.241  1.0
  S  S11  1  0.256  0.221  0.763  1.0
  S  S12  1  0.760  0.221  0.763  1.0
  S  S13  1  0.236  0.793  0.734  1.0
  S  S14  1  0.750  0.745  0.756  1.0
[/CIF]
.