The structure described by Cu2FeZr3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 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 one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra and corners with nine equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(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 Zr(1), one Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Fe(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.189
_cell_length_c   7.189
_cell_angle_alpha   61.151
_cell_angle_beta   61.151
_cell_angle_gamma   61.151
_symmetry_Int_Tables_number   1
_cell_volume   269.574
_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
  Zr  Zr0  1  0.000  0.500  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.121  0.121  0.121  1.0
  Cu  Cu5  1  0.879  0.879  0.879  1.0
  S  S6  1  0.749  0.749  0.749  1.0
  S  S7  1  0.263  0.735  0.735  1.0
  S  S8  1  0.735  0.735  0.263  1.0
  S  S9  1  0.735  0.263  0.735  1.0
  S  S10  1  0.251  0.251  0.251  1.0
  S  S11  1  0.737  0.265  0.265  1.0
  S  S12  1  0.265  0.265  0.737  1.0
  S  S13  1  0.265  0.737  0.265  1.0
[/CIF]
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The structure described by Cu2FeZr3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 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 one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra and corners with nine equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(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 Zr(1), one Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Fe(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.189
_cell_length_c   7.189
_cell_angle_alpha   61.151
_cell_angle_beta   61.151
_cell_angle_gamma   61.151
_symmetry_Int_Tables_number   1
_cell_volume   269.574
_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
  Zr  Zr0  1  0.000  0.500  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.121  0.121  0.121  1.0
  Cu  Cu5  1  0.879  0.879  0.879  1.0
  S  S6  1  0.749  0.749  0.749  1.0
  S  S7  1  0.263  0.735  0.735  1.0
  S  S8  1  0.735  0.735  0.263  1.0
  S  S9  1  0.735  0.263  0.735  1.0
  S  S10  1  0.251  0.251  0.251  1.0
  S  S11  1  0.737  0.265  0.265  1.0
  S  S12  1  0.265  0.265  0.737  1.0
  S  S13  1  0.265  0.737  0.265  1.0
[/CIF]
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