The structure described by Ti2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing TiC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent S(1)Ti6 pentagonal pyramids, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. S(1) is bonded to six equivalent Ti(1) atoms to form distorted STi6 pentagonal pyramids that share corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF file [CIF]
data_Ti2CS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.205
_cell_length_b   3.205
_cell_length_c   11.226
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   99.887
_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  0.333  0.667  0.401  1.0
  Ti  Ti1  1  0.667  0.333  0.901  1.0
  Ti  Ti2  1  0.667  0.333  0.599  1.0
  Ti  Ti3  1  0.333  0.667  0.099  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  C  C5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.667  0.333  0.250  1.0
  S  S7  1  0.333  0.667  0.750  1.0
[/CIF]
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The structure described by Ti2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing TiC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent S(1)Ti6 pentagonal pyramids, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. S(1) is bonded to six equivalent Ti(1) atoms to form distorted STi6 pentagonal pyramids that share corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF file [CIF]
data_Ti2CS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.205
_cell_length_b   3.205
_cell_length_c   11.226
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   99.887
_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  0.333  0.667  0.401  1.0
  Ti  Ti1  1  0.667  0.333  0.901  1.0
  Ti  Ti2  1  0.667  0.333  0.599  1.0
  Ti  Ti3  1  0.333  0.667  0.099  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  C  C5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.667  0.333  0.250  1.0
  S  S7  1  0.333  0.667  0.750  1.0
[/CIF]
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