The structure described by LiMoS2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Mo(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and faces with two equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Li site, Li(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted LiS6 octahedra that share corners with eight equivalent Mo(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, corners with eight equivalent Li(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_LiMoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.277
_cell_length_b   6.672
_cell_length_c   6.802
_cell_angle_alpha   61.094
_cell_angle_beta   89.902
_cell_angle_gamma   89.798
_symmetry_Int_Tables_number   1
_cell_volume   249.372
_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  0.010  0.482  0.290  1.0
  Li  Li1  1  0.990  0.518  0.710  1.0
  Li  Li2  1  0.979  0.009  0.740  1.0
  Li  Li3  1  0.021  0.991  0.260  1.0
  Mo  Mo4  1  0.500  0.492  0.210  1.0
  Mo  Mo5  1  0.500  0.508  0.790  1.0
  Mo  Mo6  1  0.496  0.943  0.808  1.0
  Mo  Mo7  1  0.504  0.057  0.192  1.0
  S  S8  1  0.773  0.345  0.069  1.0
  S  S9  1  0.227  0.655  0.931  1.0
  S  S10  1  0.746  0.818  0.105  1.0
  S  S11  1  0.254  0.182  0.895  1.0
  S  S12  1  0.698  0.322  0.591  1.0
  S  S13  1  0.302  0.678  0.409  1.0
  S  S14  1  0.718  0.848  0.569  1.0
  S  S15  1  0.282  0.152  0.431  1.0
[/CIF]
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The structure described by LiMoS2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Mo(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and faces with two equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Li site, Li(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted LiS6 octahedra that share corners with eight equivalent Mo(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, corners with eight equivalent Li(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_LiMoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.277
_cell_length_b   6.672
_cell_length_c   6.802
_cell_angle_alpha   61.094
_cell_angle_beta   89.902
_cell_angle_gamma   89.798
_symmetry_Int_Tables_number   1
_cell_volume   249.372
_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  0.010  0.482  0.290  1.0
  Li  Li1  1  0.990  0.518  0.710  1.0
  Li  Li2  1  0.979  0.009  0.740  1.0
  Li  Li3  1  0.021  0.991  0.260  1.0
  Mo  Mo4  1  0.500  0.492  0.210  1.0
  Mo  Mo5  1  0.500  0.508  0.790  1.0
  Mo  Mo6  1  0.496  0.943  0.808  1.0
  Mo  Mo7  1  0.504  0.057  0.192  1.0
  S  S8  1  0.773  0.345  0.069  1.0
  S  S9  1  0.227  0.655  0.931  1.0
  S  S10  1  0.746  0.818  0.105  1.0
  S  S11  1  0.254  0.182  0.895  1.0
  S  S12  1  0.698  0.322  0.591  1.0
  S  S13  1  0.302  0.678  0.409  1.0
  S  S14  1  0.718  0.848  0.569  1.0
  S  S15  1  0.282  0.152  0.431  1.0
[/CIF]
.