The compound described by CuCrTiS4 crystallizes in the monoclinic P2/m space group. Ti(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Cr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four 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 Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to two equivalent Ti(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted STi2CrCu2 trigonal bipyramids that share corners with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids, and edges with three equivalent S(3)Ti2CrCu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ti(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted STiCr2Cu2 trigonal bipyramids that share corners with two equivalent S(4)TiCr2Cu2 trigonal bipyramids, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with three equivalent S(4)TiCr2Cu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.446
_cell_length_b   5.915
_cell_length_c   11.512
_cell_angle_alpha   89.246
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.645
_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  0.500  0.531  0.255  1.0
  Ti  Ti1  1  0.500  0.469  0.745  1.0
  Cr  Cr2  1  0.000  0.020  0.757  1.0
  Cr  Cr3  1  0.000  0.980  0.243  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.165  0.878  1.0
  S  S7  1  0.500  0.835  0.122  1.0
  S  S8  1  0.000  0.669  0.381  1.0
  S  S9  1  0.000  0.331  0.619  1.0
  S  S10  1  0.000  0.666  0.864  1.0
  S  S11  1  0.000  0.334  0.136  1.0
  S  S12  1  0.500  0.154  0.360  1.0
  S  S13  1  0.500  0.846  0.640  1.0
[/CIF]
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The compound described by CuCrTiS4 crystallizes in the monoclinic P2/m space group. Ti(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. Cr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four 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 Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to two equivalent Ti(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted STi2CrCu2 trigonal bipyramids that share corners with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids, and edges with three equivalent S(3)Ti2CrCu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ti(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted STiCr2Cu2 trigonal bipyramids that share corners with two equivalent S(4)TiCr2Cu2 trigonal bipyramids, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with three equivalent S(4)TiCr2Cu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.446
_cell_length_b   5.915
_cell_length_c   11.512
_cell_angle_alpha   89.246
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.645
_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  0.500  0.531  0.255  1.0
  Ti  Ti1  1  0.500  0.469  0.745  1.0
  Cr  Cr2  1  0.000  0.020  0.757  1.0
  Cr  Cr3  1  0.000  0.980  0.243  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.165  0.878  1.0
  S  S7  1  0.500  0.835  0.122  1.0
  S  S8  1  0.000  0.669  0.381  1.0
  S  S9  1  0.000  0.331  0.619  1.0
  S  S10  1  0.000  0.666  0.864  1.0
  S  S11  1  0.000  0.334  0.136  1.0
  S  S12  1  0.500  0.154  0.360  1.0
  S  S13  1  0.500  0.846  0.640  1.0
[/CIF]
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