The compound described by Ti2S3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 0-49°. In the second Ti site, Ti(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the third S site, S(3) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   11.793
_cell_angle_alpha   75.465
_cell_angle_beta   75.465
_cell_angle_gamma   59.835
_symmetry_Int_Tables_number   1
_cell_volume   348.861
_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  0.540  0.708  0.379  1.0
  Ti  Ti1  1  0.872  0.037  0.383  1.0
  Ti  Ti2  1  0.128  0.962  0.617  1.0
  Ti  Ti3  1  0.460  0.292  0.621  1.0
  Ti  Ti4  1  0.708  0.540  0.879  1.0
  Ti  Ti5  1  0.038  0.872  0.883  1.0
  Ti  Ti6  1  0.292  0.460  0.121  1.0
  Ti  Ti7  1  0.962  0.128  0.117  1.0
  S  S8  1  0.756  0.915  0.748  1.0
  S  S9  1  0.413  0.587  0.750  1.0
  S  S10  1  0.085  0.244  0.752  1.0
  S  S11  1  0.587  0.413  0.250  1.0
  S  S12  1  0.244  0.085  0.252  1.0
  S  S13  1  0.915  0.756  0.248  1.0
  S  S14  1  0.500  1.000  0.500  1.0
  S  S15  1  0.165  0.659  0.499  1.0
  S  S16  1  0.835  0.341  0.501  1.0
  S  S17  1  0.341  0.835  0.001  1.0
  S  S18  1  1.000  0.500  1.000  1.0
  S  S19  1  0.659  0.165  0.999  1.0
[/CIF]
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The compound described by Ti2S3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 0-49°. In the second Ti site, Ti(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the third S site, S(3) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   11.793
_cell_angle_alpha   75.465
_cell_angle_beta   75.465
_cell_angle_gamma   59.835
_symmetry_Int_Tables_number   1
_cell_volume   348.861
_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  0.540  0.708  0.379  1.0
  Ti  Ti1  1  0.872  0.037  0.383  1.0
  Ti  Ti2  1  0.128  0.962  0.617  1.0
  Ti  Ti3  1  0.460  0.292  0.621  1.0
  Ti  Ti4  1  0.708  0.540  0.879  1.0
  Ti  Ti5  1  0.038  0.872  0.883  1.0
  Ti  Ti6  1  0.292  0.460  0.121  1.0
  Ti  Ti7  1  0.962  0.128  0.117  1.0
  S  S8  1  0.756  0.915  0.748  1.0
  S  S9  1  0.413  0.587  0.750  1.0
  S  S10  1  0.085  0.244  0.752  1.0
  S  S11  1  0.587  0.413  0.250  1.0
  S  S12  1  0.244  0.085  0.252  1.0
  S  S13  1  0.915  0.756  0.248  1.0
  S  S14  1  0.500  1.000  0.500  1.0
  S  S15  1  0.165  0.659  0.499  1.0
  S  S16  1  0.835  0.341  0.501  1.0
  S  S17  1  0.341  0.835  0.001  1.0
  S  S18  1  1.000  0.500  1.000  1.0
  S  S19  1  0.659  0.165  0.999  1.0
[/CIF]
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