The crystal structure described by Ti(MoS2)2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing MoS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ti(1), one Mo(2), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Mo(1), and one Mo(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Mo(1), and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Ti(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.718
_cell_length_b   6.718
_cell_length_c   6.019
_cell_angle_alpha   66.149
_cell_angle_beta   66.149
_cell_angle_gamma   27.688
_symmetry_Int_Tables_number   1
_cell_volume   114.762
_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
  Ti  Ti0  1  0.743  0.743  0.318  1.0
  Mo  Mo1  1  0.258  0.258  0.684  1.0
  Mo  Mo2  1  0.002  0.002  0.993  1.0
  S  S3  1  0.894  0.894  0.444  1.0
  S  S4  1  0.105  0.105  0.559  1.0
  S  S5  1  0.638  0.638  0.028  1.0
  S  S6  1  0.360  0.360  0.975  1.0
[/CIF]
.
The crystal structure described by Ti(MoS2)2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing MoS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ti(1), one Mo(2), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Mo(1), and one Mo(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Mo(1), and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Ti(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.718
_cell_length_b   6.718
_cell_length_c   6.019
_cell_angle_alpha   66.149
_cell_angle_beta   66.149
_cell_angle_gamma   27.688
_symmetry_Int_Tables_number   1
_cell_volume   114.762
_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
  Ti  Ti0  1  0.743  0.743  0.318  1.0
  Mo  Mo1  1  0.258  0.258  0.684  1.0
  Mo  Mo2  1  0.002  0.002  0.993  1.0
  S  S3  1  0.894  0.894  0.444  1.0
  S  S4  1  0.105  0.105  0.559  1.0
  S  S5  1  0.638  0.638  0.028  1.0
  S  S6  1  0.360  0.360  0.975  1.0
[/CIF]
.