The material structure described by ZrTiCuS4 crystallizes in the orthorhombic Imma space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Zr(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 Zr(1)S6 octahedra and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. 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 Zr(1), one 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 Zr(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTiCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.252
_cell_length_b   7.252
_cell_length_c   7.252
_cell_angle_alpha   120.370
_cell_angle_beta   119.526
_cell_angle_gamma   90.092
_symmetry_Int_Tables_number   1
_cell_volume   269.846
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.377  0.627  0.750  1.0
  Cu  Cu5  1  0.623  0.373  0.250  1.0
  S  S6  1  0.242  0.741  0.999  1.0
  S  S7  1  0.242  0.242  0.501  1.0
  S  S8  1  0.234  0.748  0.486  1.0
  S  S9  1  0.762  0.748  0.014  1.0
  S  S10  1  0.758  0.259  0.001  1.0
  S  S11  1  0.758  0.758  0.499  1.0
  S  S12  1  0.766  0.252  0.514  1.0
  S  S13  1  0.238  0.252  0.986  1.0
[/CIF]
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The material structure described by ZrTiCuS4 crystallizes in the orthorhombic Imma space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Zr(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 Zr(1)S6 octahedra and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. 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 Zr(1), one 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 Zr(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTiCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.252
_cell_length_b   7.252
_cell_length_c   7.252
_cell_angle_alpha   120.370
_cell_angle_beta   119.526
_cell_angle_gamma   90.092
_symmetry_Int_Tables_number   1
_cell_volume   269.846
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.377  0.627  0.750  1.0
  Cu  Cu5  1  0.623  0.373  0.250  1.0
  S  S6  1  0.242  0.741  0.999  1.0
  S  S7  1  0.242  0.242  0.501  1.0
  S  S8  1  0.234  0.748  0.486  1.0
  S  S9  1  0.762  0.748  0.014  1.0
  S  S10  1  0.758  0.259  0.001  1.0
  S  S11  1  0.758  0.758  0.499  1.0
  S  S12  1  0.766  0.252  0.514  1.0
  S  S13  1  0.238  0.252  0.986  1.0
[/CIF]
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