The compound described by Er2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the second Er site, Er(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. Pb(1) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Er(2), two equivalent Er(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded to three equivalent Er(2) and two equivalent Pb(1) atoms to form distorted SEr3Pb2 square pyramids that share corners with two equivalent S(3)Er3Pb trigonal pyramids, edges with four equivalent S(2)Er3Pb2 square pyramids, and edges with three equivalent S(3)Er3Pb trigonal pyramids. In the third S site, S(3) is bonded to one Er(1), two equivalent Er(2), and one Pb(1) atom to form distorted SEr3Pb trigonal pyramids that share corners with two equivalent S(2)Er3Pb2 square pyramids, corners with two equivalent S(3)Er3Pb trigonal pyramids, and edges with three equivalent S(2)Er3Pb2 square pyramids. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Er(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_Er2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   11.984
_cell_length_c   14.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.751
_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
  Er  Er0  1  0.250  0.442  0.391  1.0
  Er  Er1  1  0.250  0.942  0.109  1.0
  Er  Er2  1  0.750  0.558  0.609  1.0
  Er  Er3  1  0.750  0.058  0.891  1.0
  Er  Er4  1  0.250  0.415  0.900  1.0
  Er  Er5  1  0.250  0.915  0.600  1.0
  Er  Er6  1  0.750  0.585  0.100  1.0
  Er  Er7  1  0.750  0.085  0.400  1.0
  Pb  Pb8  1  0.250  0.776  0.336  1.0
  Pb  Pb9  1  0.250  0.276  0.164  1.0
  Pb  Pb10  1  0.750  0.224  0.664  1.0
  Pb  Pb11  1  0.750  0.724  0.836  1.0
  S  S12  1  0.250  0.204  0.831  1.0
  S  S13  1  0.250  0.704  0.669  1.0
  S  S14  1  0.750  0.796  0.169  1.0
  S  S15  1  0.750  0.296  0.331  1.0
  S  S16  1  0.250  0.126  0.528  1.0
  S  S17  1  0.250  0.626  0.972  1.0
  S  S18  1  0.750  0.874  0.472  1.0
  S  S19  1  0.750  0.374  0.028  1.0
  S  S20  1  0.250  0.020  0.288  1.0
  S  S21  1  0.250  0.520  0.212  1.0
  S  S22  1  0.750  0.980  0.712  1.0
  S  S23  1  0.750  0.480  0.788  1.0
  S  S24  1  0.250  0.411  0.576  1.0
  S  S25  1  0.250  0.911  0.924  1.0
  S  S26  1  0.750  0.589  0.424  1.0
  S  S27  1  0.750  0.089  0.076  1.0
[/CIF]
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The compound described by Er2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the second Er site, Er(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. Pb(1) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Er(2), two equivalent Er(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded to three equivalent Er(2) and two equivalent Pb(1) atoms to form distorted SEr3Pb2 square pyramids that share corners with two equivalent S(3)Er3Pb trigonal pyramids, edges with four equivalent S(2)Er3Pb2 square pyramids, and edges with three equivalent S(3)Er3Pb trigonal pyramids. In the third S site, S(3) is bonded to one Er(1), two equivalent Er(2), and one Pb(1) atom to form distorted SEr3Pb trigonal pyramids that share corners with two equivalent S(2)Er3Pb2 square pyramids, corners with two equivalent S(3)Er3Pb trigonal pyramids, and edges with three equivalent S(2)Er3Pb2 square pyramids. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Er(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_Er2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   11.984
_cell_length_c   14.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.751
_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
  Er  Er0  1  0.250  0.442  0.391  1.0
  Er  Er1  1  0.250  0.942  0.109  1.0
  Er  Er2  1  0.750  0.558  0.609  1.0
  Er  Er3  1  0.750  0.058  0.891  1.0
  Er  Er4  1  0.250  0.415  0.900  1.0
  Er  Er5  1  0.250  0.915  0.600  1.0
  Er  Er6  1  0.750  0.585  0.100  1.0
  Er  Er7  1  0.750  0.085  0.400  1.0
  Pb  Pb8  1  0.250  0.776  0.336  1.0
  Pb  Pb9  1  0.250  0.276  0.164  1.0
  Pb  Pb10  1  0.750  0.224  0.664  1.0
  Pb  Pb11  1  0.750  0.724  0.836  1.0
  S  S12  1  0.250  0.204  0.831  1.0
  S  S13  1  0.250  0.704  0.669  1.0
  S  S14  1  0.750  0.796  0.169  1.0
  S  S15  1  0.750  0.296  0.331  1.0
  S  S16  1  0.250  0.126  0.528  1.0
  S  S17  1  0.250  0.626  0.972  1.0
  S  S18  1  0.750  0.874  0.472  1.0
  S  S19  1  0.750  0.374  0.028  1.0
  S  S20  1  0.250  0.020  0.288  1.0
  S  S21  1  0.250  0.520  0.212  1.0
  S  S22  1  0.750  0.980  0.712  1.0
  S  S23  1  0.750  0.480  0.788  1.0
  S  S24  1  0.250  0.411  0.576  1.0
  S  S25  1  0.250  0.911  0.924  1.0
  S  S26  1  0.750  0.589  0.424  1.0
  S  S27  1  0.750  0.089  0.076  1.0
[/CIF]
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