The compound described by CdPb3Se4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Cd(1) is bonded to six equivalent Se(2) atoms to form CdSe6 octahedra that share corners with six equivalent Pb(1)Se6 octahedra, edges with six equivalent Cd(1)Se6 octahedra, and edges with six equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form PbSe6 octahedra that share corners with three equivalent Cd(1)Se6 octahedra, corners with three equivalent Pb(2)Se6 octahedra, edges with three equivalent Cd(1)Se6 octahedra, edges with three equivalent Pb(2)Se6 octahedra, and edges with six equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second Pb site, Pb(2) is bonded to six equivalent Se(1) atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SePb6 octahedra that share corners with three equivalent Se(2)Cd3Pb3 octahedra, corners with three equivalent Se(1)Pb6 octahedra, edges with three equivalent Se(2)Cd3Pb3 octahedra, and edges with nine equivalent Se(1)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to three equivalent Cd(1) and three equivalent Pb(1) atoms to form SeCd3Pb3 octahedra that share corners with three equivalent Se(2)Cd3Pb3 octahedra, corners with three equivalent Se(1)Pb6 octahedra, edges with three equivalent Se(1)Pb6 octahedra, and edges with nine equivalent Se(2)Cd3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdPb3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.176
_cell_length_b   14.176
_cell_length_c   14.176
_cell_angle_alpha   17.640
_cell_angle_beta   17.640
_cell_angle_gamma   17.640
_symmetry_Int_Tables_number   1
_cell_volume   228.369
_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
  Cd  Cd0  1  0.000  0.000  0.000  1.0
  Pb  Pb1  1  0.254  0.254  0.254  1.0
  Pb  Pb2  1  0.500  0.500  0.500  1.0
  Pb  Pb3  1  0.746  0.746  0.746  1.0
  Se  Se4  1  0.124  0.124  0.124  1.0
  Se  Se5  1  0.370  0.370  0.370  1.0
  Se  Se6  1  0.630  0.630  0.630  1.0
  Se  Se7  1  0.876  0.876  0.876  1.0
[/CIF]
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The compound described by CdPb3Se4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Cd(1) is bonded to six equivalent Se(2) atoms to form CdSe6 octahedra that share corners with six equivalent Pb(1)Se6 octahedra, edges with six equivalent Cd(1)Se6 octahedra, and edges with six equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form PbSe6 octahedra that share corners with three equivalent Cd(1)Se6 octahedra, corners with three equivalent Pb(2)Se6 octahedra, edges with three equivalent Cd(1)Se6 octahedra, edges with three equivalent Pb(2)Se6 octahedra, and edges with six equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second Pb site, Pb(2) is bonded to six equivalent Se(1) atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SePb6 octahedra that share corners with three equivalent Se(2)Cd3Pb3 octahedra, corners with three equivalent Se(1)Pb6 octahedra, edges with three equivalent Se(2)Cd3Pb3 octahedra, and edges with nine equivalent Se(1)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Se site, Se(2) is bonded to three equivalent Cd(1) and three equivalent Pb(1) atoms to form SeCd3Pb3 octahedra that share corners with three equivalent Se(2)Cd3Pb3 octahedra, corners with three equivalent Se(1)Pb6 octahedra, edges with three equivalent Se(1)Pb6 octahedra, and edges with nine equivalent Se(2)Cd3Pb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdPb3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.176
_cell_length_b   14.176
_cell_length_c   14.176
_cell_angle_alpha   17.640
_cell_angle_beta   17.640
_cell_angle_gamma   17.640
_symmetry_Int_Tables_number   1
_cell_volume   228.369
_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
  Cd  Cd0  1  0.000  0.000  0.000  1.0
  Pb  Pb1  1  0.254  0.254  0.254  1.0
  Pb  Pb2  1  0.500  0.500  0.500  1.0
  Pb  Pb3  1  0.746  0.746  0.746  1.0
  Se  Se4  1  0.124  0.124  0.124  1.0
  Se  Se5  1  0.370  0.370  0.370  1.0
  Se  Se6  1  0.630  0.630  0.630  1.0
  Se  Se7  1  0.876  0.876  0.876  1.0
[/CIF]
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