The material described by AgCu2PbBiS4 crystallizes in the orthorhombic Pnma space group. Ag(1) is bonded in a 7-coordinate geometry to one Cu(2), two equivalent Cu(1), one S(3), one S(4), and two equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted linear geometry to two equivalent Ag(1), one S(1), one S(3), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ag(1), one Pb(1), one S(2), and two equivalent S(3) atoms. Pb(1) is bonded to one Cu(2), one S(2), two equivalent S(1), and two equivalent S(4) atoms to form PbCuS5 octahedra that share corners with four equivalent Bi(1)S6 octahedra, edges with two equivalent Pb(1)CuS5 octahedra, and edges with three equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-70°. Bi(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form BiS6 octahedra that share corners with four equivalent Pb(1)CuS5 octahedra, edges with three equivalent Pb(1)CuS5 octahedra, and edges with four equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-70°. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Ag(1), two equivalent Pb(1), and three equivalent Bi(1) atoms to form edge-sharing SAgBi3Pb2 octahedra. In the second S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ag(1), one Cu(1), two equivalent Pb(1), and one Bi(1) atom. In the third S site, S(2) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(1), one Pb(1), and two equivalent Bi(1) atoms. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Ag(1), one Cu(1), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2AgBiPbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.154
_cell_length_b   12.863
_cell_length_c   14.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.591
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.250  0.443  0.644  1.0
  Cu  Cu1  1  0.250  0.943  0.856  1.0
  Cu  Cu2  1  0.750  0.557  0.356  1.0
  Cu  Cu3  1  0.750  0.057  0.144  1.0
  Cu  Cu4  1  0.250  0.942  0.133  1.0
  Cu  Cu5  1  0.250  0.442  0.367  1.0
  Cu  Cu6  1  0.750  0.058  0.867  1.0
  Cu  Cu7  1  0.750  0.558  0.633  1.0
  Ag  Ag8  1  0.250  0.168  0.077  1.0
  Ag  Ag9  1  0.250  0.668  0.423  1.0
  Ag  Ag10  1  0.750  0.832  0.923  1.0
  Ag  Ag11  1  0.750  0.332  0.577  1.0
  Bi  Bi12  1  0.250  0.071  0.602  1.0
  Bi  Bi13  1  0.250  0.571  0.898  1.0
  Bi  Bi14  1  0.750  0.929  0.398  1.0
  Bi  Bi15  1  0.750  0.429  0.102  1.0
  Pb  Pb16  1  0.250  0.213  0.333  1.0
  Pb  Pb17  1  0.250  0.713  0.167  1.0
  Pb  Pb18  1  0.750  0.787  0.667  1.0
  Pb  Pb19  1  0.750  0.287  0.833  1.0
  S  S20  1  0.250  0.278  0.684  1.0
  S  S21  1  0.250  0.778  0.816  1.0
  S  S22  1  0.750  0.722  0.316  1.0
  S  S23  1  0.750  0.222  0.184  1.0
  S  S24  1  0.250  0.992  0.286  1.0
  S  S25  1  0.250  0.492  0.214  1.0
  S  S26  1  0.750  0.008  0.714  1.0
  S  S27  1  0.750  0.508  0.786  1.0
  S  S28  1  0.250  0.103  0.916  1.0
  S  S29  1  0.250  0.603  0.584  1.0
  S  S30  1  0.750  0.897  0.084  1.0
  S  S31  1  0.750  0.397  0.416  1.0
  S  S32  1  0.250  0.372  0.968  1.0
  S  S33  1  0.250  0.872  0.532  1.0
  S  S34  1  0.750  0.628  0.032  1.0
  S  S35  1  0.750  0.128  0.468  1.0
[/CIF]
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The material described by AgCu2PbBiS4 crystallizes in the orthorhombic Pnma space group. Ag(1) is bonded in a 7-coordinate geometry to one Cu(2), two equivalent Cu(1), one S(3), one S(4), and two equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted linear geometry to two equivalent Ag(1), one S(1), one S(3), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ag(1), one Pb(1), one S(2), and two equivalent S(3) atoms. Pb(1) is bonded to one Cu(2), one S(2), two equivalent S(1), and two equivalent S(4) atoms to form PbCuS5 octahedra that share corners with four equivalent Bi(1)S6 octahedra, edges with two equivalent Pb(1)CuS5 octahedra, and edges with three equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-70°. Bi(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form BiS6 octahedra that share corners with four equivalent Pb(1)CuS5 octahedra, edges with three equivalent Pb(1)CuS5 octahedra, and edges with four equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-70°. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Ag(1), two equivalent Pb(1), and three equivalent Bi(1) atoms to form edge-sharing SAgBi3Pb2 octahedra. In the second S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ag(1), one Cu(1), two equivalent Pb(1), and one Bi(1) atom. In the third S site, S(2) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(1), one Pb(1), and two equivalent Bi(1) atoms. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Ag(1), one Cu(1), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2AgBiPbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.154
_cell_length_b   12.863
_cell_length_c   14.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.591
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.250  0.443  0.644  1.0
  Cu  Cu1  1  0.250  0.943  0.856  1.0
  Cu  Cu2  1  0.750  0.557  0.356  1.0
  Cu  Cu3  1  0.750  0.057  0.144  1.0
  Cu  Cu4  1  0.250  0.942  0.133  1.0
  Cu  Cu5  1  0.250  0.442  0.367  1.0
  Cu  Cu6  1  0.750  0.058  0.867  1.0
  Cu  Cu7  1  0.750  0.558  0.633  1.0
  Ag  Ag8  1  0.250  0.168  0.077  1.0
  Ag  Ag9  1  0.250  0.668  0.423  1.0
  Ag  Ag10  1  0.750  0.832  0.923  1.0
  Ag  Ag11  1  0.750  0.332  0.577  1.0
  Bi  Bi12  1  0.250  0.071  0.602  1.0
  Bi  Bi13  1  0.250  0.571  0.898  1.0
  Bi  Bi14  1  0.750  0.929  0.398  1.0
  Bi  Bi15  1  0.750  0.429  0.102  1.0
  Pb  Pb16  1  0.250  0.213  0.333  1.0
  Pb  Pb17  1  0.250  0.713  0.167  1.0
  Pb  Pb18  1  0.750  0.787  0.667  1.0
  Pb  Pb19  1  0.750  0.287  0.833  1.0
  S  S20  1  0.250  0.278  0.684  1.0
  S  S21  1  0.250  0.778  0.816  1.0
  S  S22  1  0.750  0.722  0.316  1.0
  S  S23  1  0.750  0.222  0.184  1.0
  S  S24  1  0.250  0.992  0.286  1.0
  S  S25  1  0.250  0.492  0.214  1.0
  S  S26  1  0.750  0.008  0.714  1.0
  S  S27  1  0.750  0.508  0.786  1.0
  S  S28  1  0.250  0.103  0.916  1.0
  S  S29  1  0.250  0.603  0.584  1.0
  S  S30  1  0.750  0.897  0.084  1.0
  S  S31  1  0.750  0.397  0.416  1.0
  S  S32  1  0.250  0.372  0.968  1.0
  S  S33  1  0.250  0.872  0.532  1.0
  S  S34  1  0.750  0.628  0.032  1.0
  S  S35  1  0.750  0.128  0.468  1.0
[/CIF]
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