The material described by Pb2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing PbSe3S3 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent Pb(1) 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°. S(1) is bonded to six equivalent Pb(1) atoms to form SPb6 octahedra that share corners with six equivalent Se(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°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pb2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.441
_cell_length_b   7.441
_cell_length_c   7.441
_cell_angle_alpha   33.561
_cell_angle_beta   33.561
_cell_angle_gamma   33.561
_symmetry_Int_Tables_number   1
_cell_volume   112.166
_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  0.247  0.247  0.247  1.0
  Pb  Pb1  1  0.753  0.753  0.753  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Pb2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing PbSe3S3 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent Pb(1) 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°. S(1) is bonded to six equivalent Pb(1) atoms to form SPb6 octahedra that share corners with six equivalent Se(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°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pb2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.441
_cell_length_b   7.441
_cell_length_c   7.441
_cell_angle_alpha   33.561
_cell_angle_beta   33.561
_cell_angle_gamma   33.561
_symmetry_Int_Tables_number   1
_cell_volume   112.166
_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  0.247  0.247  0.247  1.0
  Pb  Pb1  1  0.753  0.753  0.753  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.500  0.500  1.0
[/CIF]
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