The structure described by TiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent S sites. In the first S site, S(2) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the second S site, S(1) is bonded to six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing STi6 octahedra. is represented by the CIF card [CIF]
data_TiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   9.085
_cell_angle_alpha   21.905
_cell_angle_beta   21.905
_cell_angle_gamma   21.905
_symmetry_Int_Tables_number   1
_cell_volume   91.471
_cell_formula_units_Z   3
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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.619  0.619  0.619  1.0
  Ti  Ti2  1  0.381  0.381  0.381  1.0
  S  S3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.777  0.777  0.777  1.0
  S  S5  1  0.223  0.223  0.223  1.0
[/CIF]
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The structure described by TiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent S sites. In the first S site, S(2) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the second S site, S(1) is bonded to six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing STi6 octahedra. is represented by the CIF card [CIF]
data_TiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   9.085
_cell_angle_alpha   21.905
_cell_angle_beta   21.905
_cell_angle_gamma   21.905
_symmetry_Int_Tables_number   1
_cell_volume   91.471
_cell_formula_units_Z   3
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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.619  0.619  0.619  1.0
  Ti  Ti2  1  0.381  0.381  0.381  1.0
  S  S3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.777  0.777  0.777  1.0
  S  S5  1  0.223  0.223  0.223  1.0
[/CIF]
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