The material described by CuCrTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form distorted TiS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with four equivalent Ti(1)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(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(1), two equivalent Cr(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 Cr(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   7.036
_cell_length_c   11.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.063
_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  0.026  0.750  0.250  1.0
  Ti  Ti1  1  0.974  0.250  0.750  1.0
  Ti  Ti2  1  0.526  0.250  0.250  1.0
  Ti  Ti3  1  0.474  0.750  0.750  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.896  0.250  0.096  1.0
  Cu  Cu9  1  0.104  0.750  0.904  1.0
  Cu  Cu10  1  0.396  0.750  0.404  1.0
  Cu  Cu11  1  0.604  0.250  0.596  1.0
  S  S12  1  0.735  0.987  0.170  1.0
  S  S13  1  0.265  0.013  0.830  1.0
  S  S14  1  0.235  0.013  0.330  1.0
  S  S15  1  0.765  0.987  0.670  1.0
  S  S16  1  0.765  0.513  0.670  1.0
  S  S17  1  0.235  0.487  0.330  1.0
  S  S18  1  0.265  0.487  0.830  1.0
  S  S19  1  0.735  0.513  0.170  1.0
  S  S20  1  0.265  0.750  0.083  1.0
  S  S21  1  0.735  0.250  0.917  1.0
  S  S22  1  0.765  0.250  0.417  1.0
  S  S23  1  0.235  0.750  0.583  1.0
  S  S24  1  0.284  0.250  0.084  1.0
  S  S25  1  0.716  0.750  0.916  1.0
  S  S26  1  0.784  0.750  0.416  1.0
  S  S27  1  0.216  0.250  0.584  1.0
[/CIF]
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The material described by CuCrTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form distorted TiS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with four equivalent Ti(1)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(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(1), two equivalent Cr(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 Cr(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   7.036
_cell_length_c   11.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.063
_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  0.026  0.750  0.250  1.0
  Ti  Ti1  1  0.974  0.250  0.750  1.0
  Ti  Ti2  1  0.526  0.250  0.250  1.0
  Ti  Ti3  1  0.474  0.750  0.750  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.896  0.250  0.096  1.0
  Cu  Cu9  1  0.104  0.750  0.904  1.0
  Cu  Cu10  1  0.396  0.750  0.404  1.0
  Cu  Cu11  1  0.604  0.250  0.596  1.0
  S  S12  1  0.735  0.987  0.170  1.0
  S  S13  1  0.265  0.013  0.830  1.0
  S  S14  1  0.235  0.013  0.330  1.0
  S  S15  1  0.765  0.987  0.670  1.0
  S  S16  1  0.765  0.513  0.670  1.0
  S  S17  1  0.235  0.487  0.330  1.0
  S  S18  1  0.265  0.487  0.830  1.0
  S  S19  1  0.735  0.513  0.170  1.0
  S  S20  1  0.265  0.750  0.083  1.0
  S  S21  1  0.735  0.250  0.917  1.0
  S  S22  1  0.765  0.250  0.417  1.0
  S  S23  1  0.235  0.750  0.583  1.0
  S  S24  1  0.284  0.250  0.084  1.0
  S  S25  1  0.716  0.750  0.916  1.0
  S  S26  1  0.784  0.750  0.416  1.0
  S  S27  1  0.216  0.250  0.584  1.0
[/CIF]
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