The compound described by Yb2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form YbS6 octahedra that share corners with four equivalent Pb(1)S5 square pyramids, edges with four equivalent Yb(1)S6 octahedra, and edges with three equivalent Pb(1)S5 square pyramids. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms. Pb(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted PbS5 square pyramids that share corners with four equivalent Yb(1)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, and edges with two equivalent Pb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 9-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), three equivalent Yb(1), and two equivalent Pb(1) atoms to form SYb4Pb2 octahedra that share corners with three equivalent S(4)Yb3Pb trigonal pyramids, edges with four equivalent S(1)Yb4Pb2 octahedra, and edges with three equivalent S(4)Yb3Pb trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Yb(1), two equivalent Yb(2), and two equivalent Pb(1) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to three equivalent Yb(2) and two equivalent S(3) atoms. In the fourth S site, S(4) is bonded to one Yb(2), two equivalent Yb(1), and one Pb(1) atom to form distorted SYb3Pb trigonal pyramids that share corners with three equivalent S(1)Yb4Pb2 octahedra, corners with two equivalent S(4)Yb3Pb trigonal pyramids, and edges with three equivalent S(1)Yb4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.053
_cell_length_b   12.265
_cell_length_c   13.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   691.830
_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
  Yb  Yb0  1  0.250  0.546  0.887  1.0
  Yb  Yb1  1  0.250  0.046  0.613  1.0
  Yb  Yb2  1  0.750  0.454  0.113  1.0
  Yb  Yb3  1  0.750  0.954  0.387  1.0
  Yb  Yb4  1  0.250  0.659  0.385  1.0
  Yb  Yb5  1  0.250  0.159  0.115  1.0
  Yb  Yb6  1  0.750  0.341  0.615  1.0
  Yb  Yb7  1  0.750  0.841  0.885  1.0
  Pb  Pb8  1  0.250  0.726  0.144  1.0
  Pb  Pb9  1  0.250  0.226  0.356  1.0
  Pb  Pb10  1  0.750  0.274  0.856  1.0
  Pb  Pb11  1  0.750  0.774  0.644  1.0
  S  S12  1  0.250  0.851  0.502  1.0
  S  S13  1  0.250  0.351  0.998  1.0
  S  S14  1  0.750  0.149  0.498  1.0
  S  S15  1  0.750  0.649  0.002  1.0
  S  S16  1  0.250  0.736  0.789  1.0
  S  S17  1  0.250  0.236  0.711  1.0
  S  S18  1  0.750  0.264  0.211  1.0
  S  S19  1  0.750  0.764  0.289  1.0
  S  S20  1  0.250  0.509  0.534  1.0
  S  S21  1  0.250  0.009  0.966  1.0
  S  S22  1  0.750  0.491  0.466  1.0
  S  S23  1  0.750  0.991  0.034  1.0
  S  S24  1  0.250  0.532  0.222  1.0
  S  S25  1  0.250  0.032  0.278  1.0
  S  S26  1  0.750  0.468  0.778  1.0
  S  S27  1  0.750  0.968  0.722  1.0
[/CIF]
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The compound described by Yb2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form YbS6 octahedra that share corners with four equivalent Pb(1)S5 square pyramids, edges with four equivalent Yb(1)S6 octahedra, and edges with three equivalent Pb(1)S5 square pyramids. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms. Pb(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted PbS5 square pyramids that share corners with four equivalent Yb(1)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, and edges with two equivalent Pb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 9-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), three equivalent Yb(1), and two equivalent Pb(1) atoms to form SYb4Pb2 octahedra that share corners with three equivalent S(4)Yb3Pb trigonal pyramids, edges with four equivalent S(1)Yb4Pb2 octahedra, and edges with three equivalent S(4)Yb3Pb trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Yb(1), two equivalent Yb(2), and two equivalent Pb(1) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to three equivalent Yb(2) and two equivalent S(3) atoms. In the fourth S site, S(4) is bonded to one Yb(2), two equivalent Yb(1), and one Pb(1) atom to form distorted SYb3Pb trigonal pyramids that share corners with three equivalent S(1)Yb4Pb2 octahedra, corners with two equivalent S(4)Yb3Pb trigonal pyramids, and edges with three equivalent S(1)Yb4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.053
_cell_length_b   12.265
_cell_length_c   13.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   691.830
_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
  Yb  Yb0  1  0.250  0.546  0.887  1.0
  Yb  Yb1  1  0.250  0.046  0.613  1.0
  Yb  Yb2  1  0.750  0.454  0.113  1.0
  Yb  Yb3  1  0.750  0.954  0.387  1.0
  Yb  Yb4  1  0.250  0.659  0.385  1.0
  Yb  Yb5  1  0.250  0.159  0.115  1.0
  Yb  Yb6  1  0.750  0.341  0.615  1.0
  Yb  Yb7  1  0.750  0.841  0.885  1.0
  Pb  Pb8  1  0.250  0.726  0.144  1.0
  Pb  Pb9  1  0.250  0.226  0.356  1.0
  Pb  Pb10  1  0.750  0.274  0.856  1.0
  Pb  Pb11  1  0.750  0.774  0.644  1.0
  S  S12  1  0.250  0.851  0.502  1.0
  S  S13  1  0.250  0.351  0.998  1.0
  S  S14  1  0.750  0.149  0.498  1.0
  S  S15  1  0.750  0.649  0.002  1.0
  S  S16  1  0.250  0.736  0.789  1.0
  S  S17  1  0.250  0.236  0.711  1.0
  S  S18  1  0.750  0.264  0.211  1.0
  S  S19  1  0.750  0.764  0.289  1.0
  S  S20  1  0.250  0.509  0.534  1.0
  S  S21  1  0.250  0.009  0.966  1.0
  S  S22  1  0.750  0.491  0.466  1.0
  S  S23  1  0.750  0.991  0.034  1.0
  S  S24  1  0.250  0.532  0.222  1.0
  S  S25  1  0.250  0.032  0.278  1.0
  S  S26  1  0.750  0.468  0.778  1.0
  S  S27  1  0.750  0.968  0.722  1.0
[/CIF]
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