The compound described by CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Cd(1) is bonded to six equivalent S(1) atoms to form CdS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with six equivalent Cd(1)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZnS6 octahedra that share corners with three equivalent Cd(1)S6 octahedra, corners with three equivalent Zn(2)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, edges with three equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Zn site, Zn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cd(1) and three equivalent Zn(1) atoms to form SZn3Cd3 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(2)Zn6 octahedra, edges with three equivalent S(2)Zn6 octahedra, and edges with nine equivalent S(1)Zn3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to three equivalent Zn(1) and three equivalent Zn(2) atoms to form SZn6 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(3)Zn6 octahedra, edges with three equivalent S(1)Zn3Cd3 octahedra, edges with three equivalent S(3)Zn6 octahedra, and edges with six equivalent S(2)Zn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to six equivalent Zn(2) atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn4CdS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.177
_cell_length_b   15.177
_cell_length_c   15.177
_cell_angle_alpha   13.859
_cell_angle_beta   13.859
_cell_angle_gamma   13.859
_symmetry_Int_Tables_number   1
_cell_volume   174.559
_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
  Zn  Zn0  1  0.597  0.597  0.597  1.0
  Zn  Zn1  1  0.199  0.199  0.199  1.0
  Zn  Zn2  1  0.801  0.801  0.801  1.0
  Zn  Zn3  1  0.403  0.403  0.403  1.0
  Cd  Cd4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.704  0.704  0.704  1.0
  S  S6  1  0.102  0.102  0.102  1.0
  S  S7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.296  0.296  0.296  1.0
  S  S9  1  0.898  0.898  0.898  1.0
[/CIF]
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The compound described by CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Cd(1) is bonded to six equivalent S(1) atoms to form CdS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with six equivalent Cd(1)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZnS6 octahedra that share corners with three equivalent Cd(1)S6 octahedra, corners with three equivalent Zn(2)S6 octahedra, edges with three equivalent Cd(1)S6 octahedra, edges with three equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Zn site, Zn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cd(1) and three equivalent Zn(1) atoms to form SZn3Cd3 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(2)Zn6 octahedra, edges with three equivalent S(2)Zn6 octahedra, and edges with nine equivalent S(1)Zn3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to three equivalent Zn(1) and three equivalent Zn(2) atoms to form SZn6 octahedra that share corners with three equivalent S(1)Zn3Cd3 octahedra, corners with three equivalent S(3)Zn6 octahedra, edges with three equivalent S(1)Zn3Cd3 octahedra, edges with three equivalent S(3)Zn6 octahedra, and edges with six equivalent S(2)Zn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to six equivalent Zn(2) atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn4CdS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.177
_cell_length_b   15.177
_cell_length_c   15.177
_cell_angle_alpha   13.859
_cell_angle_beta   13.859
_cell_angle_gamma   13.859
_symmetry_Int_Tables_number   1
_cell_volume   174.559
_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
  Zn  Zn0  1  0.597  0.597  0.597  1.0
  Zn  Zn1  1  0.199  0.199  0.199  1.0
  Zn  Zn2  1  0.801  0.801  0.801  1.0
  Zn  Zn3  1  0.403  0.403  0.403  1.0
  Cd  Cd4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.704  0.704  0.704  1.0
  S  S6  1  0.102  0.102  0.102  1.0
  S  S7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.296  0.296  0.296  1.0
  S  S9  1  0.898  0.898  0.898  1.0
[/CIF]
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