The crystal structure described by TiS2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of distorted face, corner, and edge-sharing TiS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 33-57°. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. In the third Ti site, Ti(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of face and corner-sharing TiS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.544
_cell_length_b   6.105
_cell_length_c   8.908
_cell_angle_alpha   84.379
_cell_angle_beta   111.055
_cell_angle_gamma   114.266
_symmetry_Int_Tables_number   1
_cell_volume   302.268
_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
  Ti  Ti0  1  0.204  0.500  0.373  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.796  0.500  0.627  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.919  0.132  0.217  1.0
  S  S5  1  0.094  0.375  0.613  1.0
  S  S6  1  0.162  0.749  0.149  1.0
  S  S7  1  0.597  0.788  0.503  1.0
  S  S8  1  0.403  0.212  0.497  1.0
  S  S9  1  0.838  0.251  0.851  1.0
  S  S10  1  0.906  0.625  0.387  1.0
  S  S11  1  0.081  0.868  0.783  1.0
[/CIF]
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The crystal structure described by TiS2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of distorted face, corner, and edge-sharing TiS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 33-57°. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. In the third Ti site, Ti(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of face and corner-sharing TiS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.544
_cell_length_b   6.105
_cell_length_c   8.908
_cell_angle_alpha   84.379
_cell_angle_beta   111.055
_cell_angle_gamma   114.266
_symmetry_Int_Tables_number   1
_cell_volume   302.268
_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
  Ti  Ti0  1  0.204  0.500  0.373  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.796  0.500  0.627  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.919  0.132  0.217  1.0
  S  S5  1  0.094  0.375  0.613  1.0
  S  S6  1  0.162  0.749  0.149  1.0
  S  S7  1  0.597  0.788  0.503  1.0
  S  S8  1  0.403  0.212  0.497  1.0
  S  S9  1  0.838  0.251  0.851  1.0
  S  S10  1  0.906  0.625  0.387  1.0
  S  S11  1  0.081  0.868  0.783  1.0
[/CIF]
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