The material structure described by InTi5S8 crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-74-6 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 two equivalent S(3) and four equivalent S(4) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to one S(4), two equivalent S(2), and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to one S(4), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner, edge, and face-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 distorted T-shaped geometry to three equivalent Ti(2) atoms. In the second S site, S(2) is bonded to two equivalent Ti(2) and three equivalent Ti(3) atoms to form distorted edge-sharing STi5 trigonal bipyramids. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fourth S site, S(4) 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 Crystallographic Information File (CIF) [CIF]
data_Ti5InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.043
_cell_length_b   9.043
_cell_length_c   8.913
_cell_angle_alpha   75.803
_cell_angle_beta   75.803
_cell_angle_gamma   21.873
_symmetry_Int_Tables_number   1
_cell_volume   262.952
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.207  0.207  0.149  1.0
  Ti  Ti2  1  0.793  0.793  0.851  1.0
  Ti  Ti3  1  0.837  0.837  0.492  1.0
  Ti  Ti4  1  0.163  0.163  0.508  1.0
  In  In5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.338  0.338  0.997  1.0
  S  S7  1  0.662  0.662  0.003  1.0
  S  S8  1  0.742  0.742  0.332  1.0
  S  S9  1  0.258  0.258  0.668  1.0
  S  S10  1  0.412  0.412  0.328  1.0
  S  S11  1  0.588  0.588  0.672  1.0
  S  S12  1  0.076  0.076  0.336  1.0
  S  S13  1  0.924  0.924  0.664  1.0
[/CIF]
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The material structure described by InTi5S8 crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-74-6 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 two equivalent S(3) and four equivalent S(4) atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to one S(4), two equivalent S(2), and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to one S(4), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner, edge, and face-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 distorted T-shaped geometry to three equivalent Ti(2) atoms. In the second S site, S(2) is bonded to two equivalent Ti(2) and three equivalent Ti(3) atoms to form distorted edge-sharing STi5 trigonal bipyramids. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fourth S site, S(4) 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 Crystallographic Information File (CIF) [CIF]
data_Ti5InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.043
_cell_length_b   9.043
_cell_length_c   8.913
_cell_angle_alpha   75.803
_cell_angle_beta   75.803
_cell_angle_gamma   21.873
_symmetry_Int_Tables_number   1
_cell_volume   262.952
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.207  0.207  0.149  1.0
  Ti  Ti2  1  0.793  0.793  0.851  1.0
  Ti  Ti3  1  0.837  0.837  0.492  1.0
  Ti  Ti4  1  0.163  0.163  0.508  1.0
  In  In5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.338  0.338  0.997  1.0
  S  S7  1  0.662  0.662  0.003  1.0
  S  S8  1  0.742  0.742  0.332  1.0
  S  S9  1  0.258  0.258  0.668  1.0
  S  S10  1  0.412  0.412  0.328  1.0
  S  S11  1  0.588  0.588  0.672  1.0
  S  S12  1  0.076  0.076  0.336  1.0
  S  S13  1  0.924  0.924  0.664  1.0
[/CIF]
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