The material described by TiMoS3 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. Mo(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ti(1) and two equivalent Mo(1) atoms to form distorted edge-sharing STi3Mo2 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Mo(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_TiMoS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.277
_cell_length_b   6.157
_cell_length_c   8.748
_cell_angle_alpha   74.758
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.297
_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
  Ti  Ti0  1  0.250  0.737  0.006  1.0
  Ti  Ti1  1  0.750  0.263  0.994  1.0
  Mo  Mo2  1  0.250  0.882  0.625  1.0
  Mo  Mo3  1  0.750  0.118  0.375  1.0
  S  S4  1  0.250  0.021  0.170  1.0
  S  S5  1  0.750  0.979  0.830  1.0
  S  S6  1  0.250  0.496  0.822  1.0
  S  S7  1  0.750  0.504  0.178  1.0
  S  S8  1  0.250  0.275  0.513  1.0
  S  S9  1  0.750  0.725  0.487  1.0
[/CIF]
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The material described by TiMoS3 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. Mo(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ti(1) and two equivalent Mo(1) atoms to form distorted edge-sharing STi3Mo2 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Mo(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_TiMoS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.277
_cell_length_b   6.157
_cell_length_c   8.748
_cell_angle_alpha   74.758
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.297
_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
  Ti  Ti0  1  0.250  0.737  0.006  1.0
  Ti  Ti1  1  0.750  0.263  0.994  1.0
  Mo  Mo2  1  0.250  0.882  0.625  1.0
  Mo  Mo3  1  0.750  0.118  0.375  1.0
  S  S4  1  0.250  0.021  0.170  1.0
  S  S5  1  0.750  0.979  0.830  1.0
  S  S6  1  0.250  0.496  0.822  1.0
  S  S7  1  0.750  0.504  0.178  1.0
  S  S8  1  0.250  0.275  0.513  1.0
  S  S9  1  0.750  0.725  0.487  1.0
[/CIF]
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