The material structure described by Ti5CuS10 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with three equivalent Cu(1)S6 octahedra,  an edgeedge with one Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with three equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to one S(1), one S(2), one S(3), one S(5), and two equivalent S(4) atoms to form TiS6 octahedra that share  a cornercorner with one Cu(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Cu(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with two equivalent Ti(3)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are five 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), one Ti(3), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(3), two equivalent Ti(1), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti5CuS10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   6.766
_cell_length_c   8.305
_cell_angle_alpha   107.178
_cell_angle_beta   110.807
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   294.882
_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  0.306  0.601  0.101  1.0
  Ti  Ti1  1  0.694  0.399  0.899  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.098  0.196  0.706  1.0
  Ti  Ti4  1  0.902  0.804  0.294  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.382  0.345  0.602  1.0
  S  S7  1  0.188  0.946  0.203  1.0
  S  S8  1  0.985  0.546  0.803  1.0
  S  S9  1  0.785  0.148  0.403  1.0
  S  S10  1  0.585  0.746  0.001  1.0
  S  S11  1  0.215  0.852  0.597  1.0
  S  S12  1  0.015  0.454  0.197  1.0
  S  S13  1  0.812  0.054  0.797  1.0
  S  S14  1  0.618  0.655  0.398  1.0
  S  S15  1  0.415  0.254  0.999  1.0
[/CIF]
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The material structure described by Ti5CuS10 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with three equivalent Cu(1)S6 octahedra,  an edgeedge with one Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with three equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to one S(1), one S(2), one S(3), one S(5), and two equivalent S(4) atoms to form TiS6 octahedra that share  a cornercorner with one Cu(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Cu(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with two equivalent Ti(3)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are five 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), one Ti(3), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(3), two equivalent Ti(1), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti5CuS10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   6.766
_cell_length_c   8.305
_cell_angle_alpha   107.178
_cell_angle_beta   110.807
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   294.882
_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  0.306  0.601  0.101  1.0
  Ti  Ti1  1  0.694  0.399  0.899  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.098  0.196  0.706  1.0
  Ti  Ti4  1  0.902  0.804  0.294  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.382  0.345  0.602  1.0
  S  S7  1  0.188  0.946  0.203  1.0
  S  S8  1  0.985  0.546  0.803  1.0
  S  S9  1  0.785  0.148  0.403  1.0
  S  S10  1  0.585  0.746  0.001  1.0
  S  S11  1  0.215  0.852  0.597  1.0
  S  S12  1  0.015  0.454  0.197  1.0
  S  S13  1  0.812  0.054  0.797  1.0
  S  S14  1  0.618  0.655  0.398  1.0
  S  S15  1  0.415  0.254  0.999  1.0
[/CIF]
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