The material structure described by CuZr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Zr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.355
_cell_length_b   7.355
_cell_length_c   7.355
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   281.308
_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  0.500  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.500  0.500  1.0
  Zr  Zr3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.875  0.875  0.875  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.749  0.749  0.749  1.0
  S  S7  1  0.251  0.251  0.746  1.0
  S  S8  1  0.251  0.746  0.251  1.0
  S  S9  1  0.746  0.251  0.251  1.0
  S  S10  1  0.749  0.254  0.749  1.0
  S  S11  1  0.254  0.749  0.749  1.0
  S  S12  1  0.251  0.251  0.251  1.0
  S  S13  1  0.749  0.749  0.254  1.0
[/CIF]
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The material structure described by CuZr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Zr2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.355
_cell_length_b   7.355
_cell_length_c   7.355
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   281.308
_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  0.500  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.500  0.500  1.0
  Zr  Zr3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.875  0.875  0.875  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.749  0.749  0.749  1.0
  S  S7  1  0.251  0.251  0.746  1.0
  S  S8  1  0.251  0.746  0.251  1.0
  S  S9  1  0.746  0.251  0.251  1.0
  S  S10  1  0.749  0.254  0.749  1.0
  S  S11  1  0.254  0.749  0.749  1.0
  S  S12  1  0.251  0.251  0.251  1.0
  S  S13  1  0.749  0.749  0.254  1.0
[/CIF]
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