The structure described by Pb4SeS3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PbS6 octahedra that share corners with three equivalent Pb(1)S6 octahedra, corners with three equivalent Pb(2)Se3S3 octahedra, edges with three equivalent Pb(2)Se3S3 octahedra, and edges with nine equivalent Pb(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Pb site, Pb(2) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form PbSe3S3 octahedra that share corners with three equivalent Pb(1)S6 octahedra, corners with three equivalent Pb(2)Se3S3 octahedra, edges with three equivalent Pb(1)S6 octahedra, and edges with nine equivalent Pb(2)Se3S3 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent Pb(2) atoms to form SePb6 octahedra that share corners with six equivalent S(1)Pb6 octahedra, edges with six equivalent Se(1)Pb6 octahedra, and edges with six equivalent S(1)Pb6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SPb6 octahedra that share corners with three equivalent Se(1)Pb6 octahedra, corners with three equivalent S(2)Pb6 octahedra, edges with three equivalent Se(1)Pb6 octahedra, edges with three equivalent S(2)Pb6 octahedra, and edges with six equivalent S(1)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(2) is bonded to six equivalent Pb(1) atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Pb4SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.132
_cell_length_b   14.132
_cell_length_c   14.132
_cell_angle_alpha   17.340
_cell_angle_beta   17.340
_cell_angle_gamma   17.340
_symmetry_Int_Tables_number   1
_cell_volume   218.787
_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
  Pb  Pb0  1  0.874  0.874  0.874  1.0
  Pb  Pb1  1  0.126  0.126  0.126  1.0
  Pb  Pb2  1  0.377  0.377  0.377  1.0
  Pb  Pb3  1  0.623  0.623  0.623  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.249  0.249  0.249  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.751  0.751  0.751  1.0
[/CIF]
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The structure described by Pb4SeS3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form PbS6 octahedra that share corners with three equivalent Pb(1)S6 octahedra, corners with three equivalent Pb(2)Se3S3 octahedra, edges with three equivalent Pb(2)Se3S3 octahedra, and edges with nine equivalent Pb(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Pb site, Pb(2) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form PbSe3S3 octahedra that share corners with three equivalent Pb(1)S6 octahedra, corners with three equivalent Pb(2)Se3S3 octahedra, edges with three equivalent Pb(1)S6 octahedra, and edges with nine equivalent Pb(2)Se3S3 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent Pb(2) atoms to form SePb6 octahedra that share corners with six equivalent S(1)Pb6 octahedra, edges with six equivalent Se(1)Pb6 octahedra, and edges with six equivalent S(1)Pb6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Pb(1) and three equivalent Pb(2) atoms to form SPb6 octahedra that share corners with three equivalent Se(1)Pb6 octahedra, corners with three equivalent S(2)Pb6 octahedra, edges with three equivalent Se(1)Pb6 octahedra, edges with three equivalent S(2)Pb6 octahedra, and edges with six equivalent S(1)Pb6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(2) is bonded to six equivalent Pb(1) atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Pb4SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.132
_cell_length_b   14.132
_cell_length_c   14.132
_cell_angle_alpha   17.340
_cell_angle_beta   17.340
_cell_angle_gamma   17.340
_symmetry_Int_Tables_number   1
_cell_volume   218.787
_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
  Pb  Pb0  1  0.874  0.874  0.874  1.0
  Pb  Pb1  1  0.126  0.126  0.126  1.0
  Pb  Pb2  1  0.377  0.377  0.377  1.0
  Pb  Pb3  1  0.623  0.623  0.623  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.249  0.249  0.249  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.751  0.751  0.751  1.0
[/CIF]
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