The material structure described by Pb3Bi2S6 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(3) atoms to form PbS6 octahedra that share corners with two equivalent Pb(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, edges with five equivalent Pb(1)S6 octahedra, and edges with five equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Bi(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form BiS6 octahedra that share corners with two equivalent Pb(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, and edges with five equivalent Pb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pb(2) and two equivalent Bi(1) atoms to form SBi2Pb2 tetrahedra that share corners with two equivalent S(4)Bi2Pb4 octahedra, corners with four equivalent S(3)Bi2Pb3 square pyramids, and corners with two equivalent S(1)Bi2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Pb(1), two equivalent Pb(2), and two equivalent Bi(1) atoms. In the third S site, S(3) is bonded to three equivalent Pb(1) and two equivalent Bi(1) atoms to form SBi2Pb3 square pyramids that share corners with two equivalent S(4)Bi2Pb4 octahedra, corners with two equivalent S(1)Bi2Pb2 tetrahedra, edges with three equivalent S(4)Bi2Pb4 octahedra, and edges with four equivalent S(3)Bi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth S site, S(4) is bonded to four equivalent Pb(1) and two equivalent Bi(1) atoms to form SBi2Pb4 octahedra that share corners with four equivalent S(3)Bi2Pb3 square pyramids, corners with two equivalent S(1)Bi2Pb2 tetrahedra, edges with two equivalent S(4)Bi2Pb4 octahedra, and edges with six equivalent S(3)Bi2Pb3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2(PbS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.135
_cell_length_b   7.135
_cell_length_c   20.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.521
_symmetry_Int_Tables_number   1
_cell_volume   587.671
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.090  0.910  0.365  1.0
  Bi  Bi1  1  0.910  0.090  0.635  1.0
  Bi  Bi2  1  0.090  0.910  0.135  1.0
  Bi  Bi3  1  0.910  0.090  0.865  1.0
  Pb  Pb4  1  0.361  0.639  0.455  1.0
  Pb  Pb5  1  0.639  0.361  0.545  1.0
  Pb  Pb6  1  0.361  0.639  0.045  1.0
  Pb  Pb7  1  0.639  0.361  0.955  1.0
  Pb  Pb8  1  0.837  0.163  0.250  1.0
  Pb  Pb9  1  0.163  0.837  0.750  1.0
  S  S10  1  0.187  0.813  0.250  1.0
  S  S11  1  0.813  0.187  0.750  1.0
  S  S12  1  0.456  0.544  0.335  1.0
  S  S13  1  0.544  0.456  0.665  1.0
  S  S14  1  0.456  0.544  0.165  1.0
  S  S15  1  0.544  0.456  0.835  1.0
  S  S16  1  0.721  0.279  0.406  1.0
  S  S17  1  0.279  0.721  0.594  1.0
  S  S18  1  0.721  0.279  0.094  1.0
  S  S19  1  0.279  0.721  0.906  1.0
  S  S20  1  0.000  0.000  0.500  1.0
  S  S21  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Pb3Bi2S6 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(3) atoms to form PbS6 octahedra that share corners with two equivalent Pb(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, edges with five equivalent Pb(1)S6 octahedra, and edges with five equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Bi(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form BiS6 octahedra that share corners with two equivalent Pb(1)S6 octahedra, corners with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, and edges with five equivalent Pb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pb(2) and two equivalent Bi(1) atoms to form SBi2Pb2 tetrahedra that share corners with two equivalent S(4)Bi2Pb4 octahedra, corners with four equivalent S(3)Bi2Pb3 square pyramids, and corners with two equivalent S(1)Bi2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Pb(1), two equivalent Pb(2), and two equivalent Bi(1) atoms. In the third S site, S(3) is bonded to three equivalent Pb(1) and two equivalent Bi(1) atoms to form SBi2Pb3 square pyramids that share corners with two equivalent S(4)Bi2Pb4 octahedra, corners with two equivalent S(1)Bi2Pb2 tetrahedra, edges with three equivalent S(4)Bi2Pb4 octahedra, and edges with four equivalent S(3)Bi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth S site, S(4) is bonded to four equivalent Pb(1) and two equivalent Bi(1) atoms to form SBi2Pb4 octahedra that share corners with four equivalent S(3)Bi2Pb3 square pyramids, corners with two equivalent S(1)Bi2Pb2 tetrahedra, edges with two equivalent S(4)Bi2Pb4 octahedra, and edges with six equivalent S(3)Bi2Pb3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2(PbS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.135
_cell_length_b   7.135
_cell_length_c   20.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.521
_symmetry_Int_Tables_number   1
_cell_volume   587.671
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.090  0.910  0.365  1.0
  Bi  Bi1  1  0.910  0.090  0.635  1.0
  Bi  Bi2  1  0.090  0.910  0.135  1.0
  Bi  Bi3  1  0.910  0.090  0.865  1.0
  Pb  Pb4  1  0.361  0.639  0.455  1.0
  Pb  Pb5  1  0.639  0.361  0.545  1.0
  Pb  Pb6  1  0.361  0.639  0.045  1.0
  Pb  Pb7  1  0.639  0.361  0.955  1.0
  Pb  Pb8  1  0.837  0.163  0.250  1.0
  Pb  Pb9  1  0.163  0.837  0.750  1.0
  S  S10  1  0.187  0.813  0.250  1.0
  S  S11  1  0.813  0.187  0.750  1.0
  S  S12  1  0.456  0.544  0.335  1.0
  S  S13  1  0.544  0.456  0.665  1.0
  S  S14  1  0.456  0.544  0.165  1.0
  S  S15  1  0.544  0.456  0.835  1.0
  S  S16  1  0.721  0.279  0.406  1.0
  S  S17  1  0.279  0.721  0.594  1.0
  S  S18  1  0.721  0.279  0.094  1.0
  S  S19  1  0.279  0.721  0.906  1.0
  S  S20  1  0.000  0.000  0.500  1.0
  S  S21  1  0.000  0.000  0.000  1.0
[/CIF]
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