The crystal structure described by Ti5S8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one S(1), one S(3), and four equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Ti site, Ti(3) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form a mixture of face and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ti5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.723
_cell_length_b   6.722
_cell_length_c   6.863
_cell_angle_alpha   105.323
_cell_angle_beta   104.395
_cell_angle_gamma   118.459
_symmetry_Int_Tables_number   1
_cell_volume   235.922
_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  0.264  0.764  0.500  1.0
  Ti  Ti1  1  0.736  0.236  0.500  1.0
  Ti  Ti2  1  0.256  0.755  0.010  1.0
  Ti  Ti3  1  0.744  0.245  0.990  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.541  0.792  0.333  1.0
  S  S6  1  0.459  0.208  0.667  1.0
  S  S7  1  0.458  0.211  0.169  1.0
  S  S8  1  0.542  0.789  0.831  1.0
  S  S9  1  0.042  0.288  0.831  1.0
  S  S10  1  0.958  0.712  0.169  1.0
  S  S11  1  0.036  0.295  0.331  1.0
  S  S12  1  0.964  0.705  0.669  1.0
[/CIF]
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The crystal structure described by Ti5S8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one S(1), one S(3), and four equivalent S(2) atoms to form a mixture of face, corner, and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Ti site, Ti(3) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form a mixture of face and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ti5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.723
_cell_length_b   6.722
_cell_length_c   6.863
_cell_angle_alpha   105.323
_cell_angle_beta   104.395
_cell_angle_gamma   118.459
_symmetry_Int_Tables_number   1
_cell_volume   235.922
_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  0.264  0.764  0.500  1.0
  Ti  Ti1  1  0.736  0.236  0.500  1.0
  Ti  Ti2  1  0.256  0.755  0.010  1.0
  Ti  Ti3  1  0.744  0.245  0.990  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.541  0.792  0.333  1.0
  S  S6  1  0.459  0.208  0.667  1.0
  S  S7  1  0.458  0.211  0.169  1.0
  S  S8  1  0.542  0.789  0.831  1.0
  S  S9  1  0.042  0.288  0.831  1.0
  S  S10  1  0.958  0.712  0.169  1.0
  S  S11  1  0.036  0.295  0.331  1.0
  S  S12  1  0.964  0.705  0.669  1.0
[/CIF]
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