The material described by CuCrTiS4 crystallizes in the monoclinic P2/m 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 eight equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share 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 faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) 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(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. 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 two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STiCr2Cu2 square pyramids. is represented by the CIF file [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.456
_cell_length_b   5.855
_cell_length_c   5.902
_cell_angle_alpha   87.374
_cell_angle_beta   89.999
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   119.302
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Cu  Cu1  1  1.000  1.000  1.000  1.0
  S  S2  1  1.000  0.678  0.263  1.0
  S  S3  1  0.500  0.171  0.262  1.0
  S  S4  1  0.500  0.829  0.738  1.0
  S  S5  1  1.000  0.322  0.737  1.0
  Ti  Ti6  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by CuCrTiS4 crystallizes in the monoclinic P2/m 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 eight equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share 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 faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) 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(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. 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 two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STiCr2Cu2 square pyramids. is represented by the CIF file [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.456
_cell_length_b   5.855
_cell_length_c   5.902
_cell_angle_alpha   87.374
_cell_angle_beta   89.999
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   119.302
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Cu  Cu1  1  1.000  1.000  1.000  1.0
  S  S2  1  1.000  0.678  0.263  1.0
  S  S3  1  0.500  0.171  0.262  1.0
  S  S4  1  0.500  0.829  0.738  1.0
  S  S5  1  1.000  0.322  0.737  1.0
  Ti  Ti6  1  0.500  0.500  0.500  1.0
[/CIF]
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