The material described by CuCrZrS4 is Spinel-derived structured and crystallizes in the orthorhombic I2_12_12_1 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 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 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 Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. 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 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 Zr(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.198
_cell_length_b   7.198
_cell_length_c   7.198
_cell_angle_alpha   119.559
_cell_angle_beta   119.498
_cell_angle_gamma   90.818
_symmetry_Int_Tables_number   1
_cell_volume   265.537
_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  0.265  0.250  0.515  1.0
  Zr  Zr1  1  0.235  0.750  0.985  1.0
  Cr  Cr2  1  0.750  0.749  0.999  1.0
  Cr  Cr3  1  0.250  0.751  0.501  1.0
  Cu  Cu4  1  0.880  0.130  0.750  1.0
  Cu  Cu5  1  0.620  0.370  0.250  1.0
  S  S6  1  0.509  0.515  0.008  1.0
  S  S7  1  0.502  0.526  0.521  1.0
  S  S8  1  0.008  0.502  0.492  1.0
  S  S9  1  0.505  0.980  0.979  1.0
  S  S10  1  0.991  0.998  0.006  1.0
  S  S11  1  0.998  0.520  0.024  1.0
  S  S12  1  0.492  0.985  0.494  1.0
  S  S13  1  0.995  0.974  0.476  1.0
[/CIF]
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The material described by CuCrZrS4 is Spinel-derived structured and crystallizes in the orthorhombic I2_12_12_1 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 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 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 Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. 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 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 Zr(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.198
_cell_length_b   7.198
_cell_length_c   7.198
_cell_angle_alpha   119.559
_cell_angle_beta   119.498
_cell_angle_gamma   90.818
_symmetry_Int_Tables_number   1
_cell_volume   265.537
_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  0.265  0.250  0.515  1.0
  Zr  Zr1  1  0.235  0.750  0.985  1.0
  Cr  Cr2  1  0.750  0.749  0.999  1.0
  Cr  Cr3  1  0.250  0.751  0.501  1.0
  Cu  Cu4  1  0.880  0.130  0.750  1.0
  Cu  Cu5  1  0.620  0.370  0.250  1.0
  S  S6  1  0.509  0.515  0.008  1.0
  S  S7  1  0.502  0.526  0.521  1.0
  S  S8  1  0.008  0.502  0.492  1.0
  S  S9  1  0.505  0.980  0.979  1.0
  S  S10  1  0.991  0.998  0.006  1.0
  S  S11  1  0.998  0.520  0.024  1.0
  S  S12  1  0.492  0.985  0.494  1.0
  S  S13  1  0.995  0.974  0.476  1.0
[/CIF]
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