The material structure described by Ti5(CuS5)2 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(3), one S(4), one S(5), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with seven equivalent Cu(1)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with three equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. In the second Ti site, Ti(2) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with four equivalent 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 range from 47-49°. In the third Ti site, Ti(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cu(1) is bonded to one S(1), one S(2), one S(3), one S(5), and two equivalent S(4) atoms to form CuS6 octahedra that share  a cornercorner with one Ti(3)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with seven equivalent Ti(1)S6 octahedra,  an edgeedge with one Cu(1)S6 octahedra,  a faceface with one Ti(2)S6 octahedra, and  a faceface with one Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. 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), two equivalent Ti(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(3), two equivalent Ti(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Ti(1), one Ti(2), one Ti(3), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STi3Cu2 square pyramids. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ti5(CuS5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   6.813
_cell_length_c   8.330
_cell_angle_alpha   107.632
_cell_angle_beta   110.623
_cell_angle_gamma   90.197
_symmetry_Int_Tables_number   1
_cell_volume   295.887
_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  0.604  0.200  0.200  1.0
  Ti  Ti1  1  0.201  0.399  0.403  1.0
  Ti  Ti2  1  0.396  0.800  0.800  1.0
  Ti  Ti3  1  0.799  0.601  0.597  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.895  0.292  0.791  1.0
  Cu  Cu6  1  0.105  0.708  0.209  1.0
  S  S7  1  0.183  0.452  0.700  1.0
  S  S8  1  0.383  0.854  0.099  1.0
  S  S9  1  0.581  0.252  0.497  1.0
  S  S10  1  0.780  0.651  0.898  1.0
  S  S11  1  0.983  0.052  0.300  1.0
  S  S12  1  0.017  0.948  0.700  1.0
  S  S13  1  0.220  0.349  0.102  1.0
  S  S14  1  0.419  0.748  0.503  1.0
  S  S15  1  0.617  0.146  0.901  1.0
  S  S16  1  0.817  0.548  0.300  1.0
[/CIF]
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The material structure described by Ti5(CuS5)2 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(3), one S(4), one S(5), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with seven equivalent Cu(1)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with three equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. In the second Ti site, Ti(2) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with four equivalent 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 range from 47-49°. In the third Ti site, Ti(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cu(1) is bonded to one S(1), one S(2), one S(3), one S(5), and two equivalent S(4) atoms to form CuS6 octahedra that share  a cornercorner with one Ti(3)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with seven equivalent Ti(1)S6 octahedra,  an edgeedge with one Cu(1)S6 octahedra,  a faceface with one Ti(2)S6 octahedra, and  a faceface with one Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. 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), two equivalent Ti(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(3), two equivalent Ti(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Ti(1), one Ti(2), one Ti(3), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STi3Cu2 square pyramids. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ti5(CuS5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.890
_cell_length_b   6.813
_cell_length_c   8.330
_cell_angle_alpha   107.632
_cell_angle_beta   110.623
_cell_angle_gamma   90.197
_symmetry_Int_Tables_number   1
_cell_volume   295.887
_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  0.604  0.200  0.200  1.0
  Ti  Ti1  1  0.201  0.399  0.403  1.0
  Ti  Ti2  1  0.396  0.800  0.800  1.0
  Ti  Ti3  1  0.799  0.601  0.597  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.895  0.292  0.791  1.0
  Cu  Cu6  1  0.105  0.708  0.209  1.0
  S  S7  1  0.183  0.452  0.700  1.0
  S  S8  1  0.383  0.854  0.099  1.0
  S  S9  1  0.581  0.252  0.497  1.0
  S  S10  1  0.780  0.651  0.898  1.0
  S  S11  1  0.983  0.052  0.300  1.0
  S  S12  1  0.017  0.948  0.700  1.0
  S  S13  1  0.220  0.349  0.102  1.0
  S  S14  1  0.419  0.748  0.503  1.0
  S  S15  1  0.617  0.146  0.901  1.0
  S  S16  1  0.817  0.548  0.300  1.0
[/CIF]
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