The structure described by CuCrTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two 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 to one Ti(1), two equivalent Cr(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing STiCr2Cu trigonal pyramids. is represented by the CIF file [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.034
_cell_length_b   7.034
_cell_length_c   7.034
_cell_angle_alpha   120.620
_cell_angle_beta   119.202
_cell_angle_gamma   90.158
_symmetry_Int_Tables_number   1
_cell_volume   246.384
_cell_formula_units_Z   2
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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.624  0.874  0.750  1.0
  Cu  Cu5  1  0.376  0.126  0.250  1.0
  S  S6  1  0.233  0.743  0.490  1.0
  S  S7  1  0.753  0.743  0.010  1.0
  S  S8  1  0.756  0.739  0.483  1.0
  S  S9  1  0.756  0.273  0.017  1.0
  S  S10  1  0.767  0.257  0.510  1.0
  S  S11  1  0.247  0.257  0.990  1.0
  S  S12  1  0.244  0.261  0.517  1.0
  S  S13  1  0.244  0.727  0.983  1.0
[/CIF]
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The structure described by CuCrTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two 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 to one Ti(1), two equivalent Cr(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing STiCr2Cu trigonal pyramids. is represented by the CIF file [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.034
_cell_length_b   7.034
_cell_length_c   7.034
_cell_angle_alpha   120.620
_cell_angle_beta   119.202
_cell_angle_gamma   90.158
_symmetry_Int_Tables_number   1
_cell_volume   246.384
_cell_formula_units_Z   2
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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.624  0.874  0.750  1.0
  Cu  Cu5  1  0.376  0.126  0.250  1.0
  S  S6  1  0.233  0.743  0.490  1.0
  S  S7  1  0.753  0.743  0.010  1.0
  S  S8  1  0.756  0.739  0.483  1.0
  S  S9  1  0.756  0.273  0.017  1.0
  S  S10  1  0.767  0.257  0.510  1.0
  S  S11  1  0.247  0.257  0.990  1.0
  S  S12  1  0.244  0.261  0.517  1.0
  S  S13  1  0.244  0.727  0.983  1.0
[/CIF]
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