The compound described by PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to four equivalent Te(1) and two equivalent S(1) atoms to form PbTe4S2 octahedra that share corners with six equivalent Pb(1)Te4S2 octahedra, edges with four equivalent Pb(1)Te4S2 octahedra, and edges with eight equivalent Pb(2)Te2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Pb site, Pb(2) is bonded to two equivalent Te(1) and four equivalent S(1) atoms to form PbTe2S4 octahedra that share corners with six equivalent Pb(2)Te2S4 octahedra, edges with four equivalent Pb(2)Te2S4 octahedra, and edges with eight equivalent Pb(1)Te4S2 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to two equivalent Pb(2) and four equivalent Pb(1) atoms to form TePb6 octahedra that share corners with six equivalent Te(1)Pb6 octahedra, edges with four equivalent Te(1)Pb6 octahedra, and edges with eight equivalent S(1)Pb6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Pb(1) and four equivalent Pb(2) atoms to form SPb6 octahedra that share corners with six equivalent S(1)Pb6 octahedra, edges with four equivalent S(1)Pb6 octahedra, and edges with eight equivalent Te(1)Pb6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_TePb2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.474
_cell_length_b   4.474
_cell_length_c   6.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   127.151
_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
  Te  Te0  1  0.500  0.500  0.000  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  Pb  Pb2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to four equivalent Te(1) and two equivalent S(1) atoms to form PbTe4S2 octahedra that share corners with six equivalent Pb(1)Te4S2 octahedra, edges with four equivalent Pb(1)Te4S2 octahedra, and edges with eight equivalent Pb(2)Te2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Pb site, Pb(2) is bonded to two equivalent Te(1) and four equivalent S(1) atoms to form PbTe2S4 octahedra that share corners with six equivalent Pb(2)Te2S4 octahedra, edges with four equivalent Pb(2)Te2S4 octahedra, and edges with eight equivalent Pb(1)Te4S2 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to two equivalent Pb(2) and four equivalent Pb(1) atoms to form TePb6 octahedra that share corners with six equivalent Te(1)Pb6 octahedra, edges with four equivalent Te(1)Pb6 octahedra, and edges with eight equivalent S(1)Pb6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Pb(1) and four equivalent Pb(2) atoms to form SPb6 octahedra that share corners with six equivalent S(1)Pb6 octahedra, edges with four equivalent S(1)Pb6 octahedra, and edges with eight equivalent Te(1)Pb6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_TePb2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.474
_cell_length_b   4.474
_cell_length_c   6.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   127.151
_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
  Te  Te0  1  0.500  0.500  0.000  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  Pb  Pb2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.000  0.000  0.500  1.0
[/CIF]
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