The structure described by ErCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. Er(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ErS6 octahedra that share corners with two equivalent Er(1)S6 octahedra, edges with two equivalent Er(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Er(1)S6 octahedra. Pb(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Er(1), one Cu(1), and two equivalent Pb(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Er(1), two equivalent Cu(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ErCuPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.828
_cell_length_b   6.828
_cell_length_c   10.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.646
_symmetry_Int_Tables_number   1
_cell_volume   260.258
_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
  Er  Er0  1  0.997  0.003  0.498  1.0
  Er  Er1  1  0.003  0.997  0.998  1.0
  Cu  Cu2  1  0.467  0.533  0.250  1.0
  Cu  Cu3  1  0.533  0.467  0.750  1.0
  Pb  Pb4  1  0.748  0.252  0.226  1.0
  Pb  Pb5  1  0.252  0.748  0.726  1.0
  S  S6  1  0.362  0.638  0.435  1.0
  S  S7  1  0.636  0.364  0.563  1.0
  S  S8  1  0.364  0.636  0.063  1.0
  S  S9  1  0.638  0.362  0.935  1.0
  S  S10  1  0.073  0.927  0.250  1.0
  S  S11  1  0.927  0.073  0.750  1.0
[/CIF]
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The structure described by ErCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. Er(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ErS6 octahedra that share corners with two equivalent Er(1)S6 octahedra, edges with two equivalent Er(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Er(1)S6 octahedra. Pb(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Er(1), one Cu(1), and two equivalent Pb(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Er(1), two equivalent Cu(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ErCuPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.828
_cell_length_b   6.828
_cell_length_c   10.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.646
_symmetry_Int_Tables_number   1
_cell_volume   260.258
_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
  Er  Er0  1  0.997  0.003  0.498  1.0
  Er  Er1  1  0.003  0.997  0.998  1.0
  Cu  Cu2  1  0.467  0.533  0.250  1.0
  Cu  Cu3  1  0.533  0.467  0.750  1.0
  Pb  Pb4  1  0.748  0.252  0.226  1.0
  Pb  Pb5  1  0.252  0.748  0.726  1.0
  S  S6  1  0.362  0.638  0.435  1.0
  S  S7  1  0.636  0.364  0.563  1.0
  S  S8  1  0.364  0.636  0.063  1.0
  S  S9  1  0.638  0.362  0.935  1.0
  S  S10  1  0.073  0.927  0.250  1.0
  S  S11  1  0.927  0.073  0.750  1.0
[/CIF]
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