The crystal structure described by LiCoS2 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent Co(1)S6 octahedra, corners with two equivalent Li(1)S4 trigonal pyramids, edges with two equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 26-70°. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted CoS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with six equivalent Li(1)S4 trigonal pyramids, edges with six equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and two equivalent Co(1) atoms to form distorted SLi3Co2 trigonal bipyramids that share corners with five equivalent S(2)LiCo4 square pyramids, corners with four equivalent S(1)Li3Co2 trigonal bipyramids, edges with three equivalent S(2)LiCo4 square pyramids, and edges with two equivalent S(1)Li3Co2 trigonal bipyramids. In the second S site, S(2) is bonded to one Li(1) and four equivalent Co(1) atoms to form distorted SLiCo4 square pyramids that share corners with four equivalent S(2)LiCo4 square pyramids, corners with five equivalent S(1)Li3Co2 trigonal bipyramids, edges with four equivalent S(2)LiCo4 square pyramids, and edges with three equivalent S(1)Li3Co2 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiCoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.502
_cell_length_b   3.413
_cell_length_c   7.804
_cell_angle_alpha   89.538
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.890
_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  0.250  0.016  0.124  1.0
  Li  Li1  1  0.750  0.984  0.876  1.0
  Co  Co2  1  0.750  0.757  0.370  1.0
  Co  Co3  1  0.250  0.243  0.630  1.0
  S  S4  1  0.750  0.260  0.174  1.0
  S  S5  1  0.250  0.751  0.444  1.0
  S  S6  1  0.750  0.249  0.556  1.0
  S  S7  1  0.250  0.740  0.826  1.0
[/CIF]
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The crystal structure described by LiCoS2 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent Co(1)S6 octahedra, corners with two equivalent Li(1)S4 trigonal pyramids, edges with two equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 26-70°. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted CoS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with six equivalent Li(1)S4 trigonal pyramids, edges with six equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and two equivalent Co(1) atoms to form distorted SLi3Co2 trigonal bipyramids that share corners with five equivalent S(2)LiCo4 square pyramids, corners with four equivalent S(1)Li3Co2 trigonal bipyramids, edges with three equivalent S(2)LiCo4 square pyramids, and edges with two equivalent S(1)Li3Co2 trigonal bipyramids. In the second S site, S(2) is bonded to one Li(1) and four equivalent Co(1) atoms to form distorted SLiCo4 square pyramids that share corners with four equivalent S(2)LiCo4 square pyramids, corners with five equivalent S(1)Li3Co2 trigonal bipyramids, edges with four equivalent S(2)LiCo4 square pyramids, and edges with three equivalent S(1)Li3Co2 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiCoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.502
_cell_length_b   3.413
_cell_length_c   7.804
_cell_angle_alpha   89.538
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.890
_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  0.250  0.016  0.124  1.0
  Li  Li1  1  0.750  0.984  0.876  1.0
  Co  Co2  1  0.750  0.757  0.370  1.0
  Co  Co3  1  0.250  0.243  0.630  1.0
  S  S4  1  0.750  0.260  0.174  1.0
  S  S5  1  0.250  0.751  0.444  1.0
  S  S6  1  0.750  0.249  0.556  1.0
  S  S7  1  0.250  0.740  0.826  1.0
[/CIF]
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