The structure described by Ti5S8Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a Ti5S8 framework. In the Ti5S8 framework, there are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fourth S site, S(4) is bonded to two equivalent Ti(1) and three equivalent Ti(2) atoms to form distorted edge-sharing STi5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5TlS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.446
_cell_length_b   8.930
_cell_length_c   9.055
_cell_angle_alpha   104.268
_cell_angle_beta   100.991
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   264.773
_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  0.207  0.851  0.414  1.0
  Ti  Ti1  1  0.836  0.508  0.673  1.0
  Ti  Ti2  1  0.164  0.492  0.327  1.0
  Ti  Ti3  1  0.793  0.149  0.586  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Tl  Tl5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.076  0.663  0.152  1.0
  S  S7  1  0.338  0.004  0.676  1.0
  S  S8  1  0.412  0.671  0.823  1.0
  S  S9  1  0.742  0.669  0.483  1.0
  S  S10  1  0.258  0.331  0.517  1.0
  S  S11  1  0.588  0.329  0.177  1.0
  S  S12  1  0.662  0.996  0.324  1.0
  S  S13  1  0.924  0.337  0.848  1.0
[/CIF]
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The structure described by Ti5S8Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a Ti5S8 framework. In the Ti5S8 framework, there are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fourth S site, S(4) is bonded to two equivalent Ti(1) and three equivalent Ti(2) atoms to form distorted edge-sharing STi5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5TlS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.446
_cell_length_b   8.930
_cell_length_c   9.055
_cell_angle_alpha   104.268
_cell_angle_beta   100.991
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   264.773
_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  0.207  0.851  0.414  1.0
  Ti  Ti1  1  0.836  0.508  0.673  1.0
  Ti  Ti2  1  0.164  0.492  0.327  1.0
  Ti  Ti3  1  0.793  0.149  0.586  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Tl  Tl5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.076  0.663  0.152  1.0
  S  S7  1  0.338  0.004  0.676  1.0
  S  S8  1  0.412  0.671  0.823  1.0
  S  S9  1  0.742  0.669  0.483  1.0
  S  S10  1  0.258  0.331  0.517  1.0
  S  S11  1  0.588  0.329  0.177  1.0
  S  S12  1  0.662  0.996  0.324  1.0
  S  S13  1  0.924  0.337  0.848  1.0
[/CIF]
.