The material structure described by CuTi2S4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Ti(3)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra and corners with six equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Cu(2)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra, and edges with three equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Cu site, Cu(2) is bonded to one S(4) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Ti(3)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), 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(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three 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 three equivalent Ti(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Ti2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.220
_cell_length_b   12.220
_cell_length_c   12.220
_cell_angle_alpha   33.328
_cell_angle_beta   33.325
_cell_angle_gamma   33.327
_symmetry_Int_Tables_number   1
_cell_volume   490.472
_cell_formula_units_Z   4
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  0.917  0.419  0.917  1.0
  Ti  Ti1  1  0.083  0.083  0.581  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.917  0.917  0.419  1.0
  Ti  Ti4  1  0.581  0.083  0.083  1.0
  Ti  Ti5  1  0.083  0.581  0.083  1.0
  Ti  Ti6  1  0.419  0.917  0.917  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.188  0.188  0.188  1.0
  Cu  Cu9  1  0.354  0.354  0.354  1.0
  Cu  Cu10  1  0.646  0.646  0.646  1.0
  Cu  Cu11  1  0.812  0.812  0.812  1.0
  S  S12  1  0.384  0.384  0.864  1.0
  S  S13  1  0.202  0.202  0.724  1.0
  S  S14  1  0.798  0.798  0.276  1.0
  S  S15  1  0.877  0.877  0.877  1.0
  S  S16  1  0.136  0.616  0.616  1.0
  S  S17  1  0.616  0.136  0.616  1.0
  S  S18  1  0.798  0.276  0.798  1.0
  S  S19  1  0.276  0.798  0.798  1.0
  S  S20  1  0.384  0.864  0.384  1.0
  S  S21  1  0.724  0.202  0.202  1.0
  S  S22  1  0.202  0.724  0.202  1.0
  S  S23  1  0.616  0.616  0.136  1.0
  S  S24  1  0.289  0.289  0.289  1.0
  S  S25  1  0.711  0.711  0.711  1.0
  S  S26  1  0.864  0.384  0.384  1.0
  S  S27  1  0.123  0.123  0.123  1.0
[/CIF]
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The material structure described by CuTi2S4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Ti(3)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra and corners with six equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Cu(2)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra, and edges with three equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Cu site, Cu(2) is bonded to one S(4) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Ti(3)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), 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(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three 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 three equivalent Ti(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Ti2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.220
_cell_length_b   12.220
_cell_length_c   12.220
_cell_angle_alpha   33.328
_cell_angle_beta   33.325
_cell_angle_gamma   33.327
_symmetry_Int_Tables_number   1
_cell_volume   490.472
_cell_formula_units_Z   4
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  0.917  0.419  0.917  1.0
  Ti  Ti1  1  0.083  0.083  0.581  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.917  0.917  0.419  1.0
  Ti  Ti4  1  0.581  0.083  0.083  1.0
  Ti  Ti5  1  0.083  0.581  0.083  1.0
  Ti  Ti6  1  0.419  0.917  0.917  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.188  0.188  0.188  1.0
  Cu  Cu9  1  0.354  0.354  0.354  1.0
  Cu  Cu10  1  0.646  0.646  0.646  1.0
  Cu  Cu11  1  0.812  0.812  0.812  1.0
  S  S12  1  0.384  0.384  0.864  1.0
  S  S13  1  0.202  0.202  0.724  1.0
  S  S14  1  0.798  0.798  0.276  1.0
  S  S15  1  0.877  0.877  0.877  1.0
  S  S16  1  0.136  0.616  0.616  1.0
  S  S17  1  0.616  0.136  0.616  1.0
  S  S18  1  0.798  0.276  0.798  1.0
  S  S19  1  0.276  0.798  0.798  1.0
  S  S20  1  0.384  0.864  0.384  1.0
  S  S21  1  0.724  0.202  0.202  1.0
  S  S22  1  0.202  0.724  0.202  1.0
  S  S23  1  0.616  0.616  0.136  1.0
  S  S24  1  0.289  0.289  0.289  1.0
  S  S25  1  0.711  0.711  0.711  1.0
  S  S26  1  0.864  0.384  0.384  1.0
  S  S27  1  0.123  0.123  0.123  1.0
[/CIF]
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