The material described by Yb(BiS2)2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form edge-sharing BiS6 octahedra. In the second Bi site, Bi(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. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1), one Bi(2), and three equivalent Bi(1) atoms to form distorted SYb2Bi4 octahedra that share corners with four equivalent S(3)Yb2Bi3 square pyramids, corners with three equivalent S(2)Yb2Bi3 trigonal bipyramids, corners with three equivalent S(4)YbBi3 trigonal pyramids, edges with four equivalent S(1)Yb2Bi4 octahedra, edges with three equivalent S(2)Yb2Bi3 trigonal bipyramids, edges with three equivalent S(4)YbBi3 trigonal pyramids, and  a faceface with one S(3)Yb2Bi3 square pyramid. In the second S site, S(2) is bonded to two equivalent Yb(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SYb2Bi3 trigonal bipyramids that share corners with three equivalent S(1)Yb2Bi4 octahedra, corners with six equivalent S(3)Yb2Bi3 square pyramids, corners with two equivalent S(4)YbBi3 trigonal pyramids, edges with three equivalent S(1)Yb2Bi4 octahedra, edges with two equivalent S(3)Yb2Bi3 square pyramids, edges with two equivalent S(2)Yb2Bi3 trigonal bipyramids, and edges with two equivalent S(4)YbBi3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 7-24°. In the third S site, S(3) is bonded to two equivalent Yb(1) and three equivalent Bi(2) atoms to form SYb2Bi3 square pyramids that share corners with four equivalent S(1)Yb2Bi4 octahedra, corners with six equivalent S(2)Yb2Bi3 trigonal bipyramids, corners with five equivalent S(4)YbBi3 trigonal pyramids, edges with four equivalent S(3)Yb2Bi3 square pyramids, edges with two equivalent S(2)Yb2Bi3 trigonal bipyramids, and  a faceface with one S(1)Yb2Bi4 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the fourth S site, S(4) is bonded to one Yb(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted SYbBi3 trigonal pyramids that share corners with three equivalent S(1)Yb2Bi4 octahedra, corners with five equivalent S(3)Yb2Bi3 square pyramids, corners with two equivalent S(2)Yb2Bi3 trigonal bipyramids, corners with two equivalent S(4)YbBi3 trigonal pyramids, edges with three equivalent S(1)Yb2Bi4 octahedra, and edges with two equivalent S(2)Yb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.013
_cell_length_b   11.685
_cell_length_c   14.556
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   682.486
_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  0.257  0.349  1.0
  Yb  Yb1  1  0.250  0.757  0.151  1.0
  Yb  Yb2  1  0.750  0.743  0.651  1.0
  Yb  Yb3  1  0.750  0.243  0.849  1.0
  Bi  Bi4  1  0.250  0.067  0.607  1.0
  Bi  Bi5  1  0.250  0.567  0.893  1.0
  Bi  Bi6  1  0.750  0.933  0.393  1.0
  Bi  Bi7  1  0.750  0.433  0.107  1.0
  Bi  Bi8  1  0.250  0.104  0.102  1.0
  Bi  Bi9  1  0.250  0.604  0.398  1.0
  Bi  Bi10  1  0.750  0.896  0.898  1.0
  Bi  Bi11  1  0.750  0.396  0.602  1.0
  S  S12  1  0.250  0.328  0.982  1.0
  S  S13  1  0.250  0.828  0.518  1.0
  S  S14  1  0.750  0.672  0.018  1.0
  S  S15  1  0.750  0.172  0.482  1.0
  S  S16  1  0.250  0.262  0.704  1.0
  S  S17  1  0.250  0.762  0.796  1.0
  S  S18  1  0.750  0.738  0.296  1.0
  S  S19  1  0.750  0.238  0.204  1.0
  S  S20  1  0.250  0.064  0.909  1.0
  S  S21  1  0.250  0.564  0.591  1.0
  S  S22  1  0.750  0.936  0.091  1.0
  S  S23  1  0.750  0.436  0.409  1.0
  S  S24  1  0.250  0.020  0.289  1.0
  S  S25  1  0.250  0.520  0.211  1.0
  S  S26  1  0.750  0.980  0.711  1.0
  S  S27  1  0.750  0.480  0.789  1.0
[/CIF]
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The material described by Yb(BiS2)2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form edge-sharing BiS6 octahedra. In the second Bi site, Bi(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. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1), one Bi(2), and three equivalent Bi(1) atoms to form distorted SYb2Bi4 octahedra that share corners with four equivalent S(3)Yb2Bi3 square pyramids, corners with three equivalent S(2)Yb2Bi3 trigonal bipyramids, corners with three equivalent S(4)YbBi3 trigonal pyramids, edges with four equivalent S(1)Yb2Bi4 octahedra, edges with three equivalent S(2)Yb2Bi3 trigonal bipyramids, edges with three equivalent S(4)YbBi3 trigonal pyramids, and  a faceface with one S(3)Yb2Bi3 square pyramid. In the second S site, S(2) is bonded to two equivalent Yb(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SYb2Bi3 trigonal bipyramids that share corners with three equivalent S(1)Yb2Bi4 octahedra, corners with six equivalent S(3)Yb2Bi3 square pyramids, corners with two equivalent S(4)YbBi3 trigonal pyramids, edges with three equivalent S(1)Yb2Bi4 octahedra, edges with two equivalent S(3)Yb2Bi3 square pyramids, edges with two equivalent S(2)Yb2Bi3 trigonal bipyramids, and edges with two equivalent S(4)YbBi3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 7-24°. In the third S site, S(3) is bonded to two equivalent Yb(1) and three equivalent Bi(2) atoms to form SYb2Bi3 square pyramids that share corners with four equivalent S(1)Yb2Bi4 octahedra, corners with six equivalent S(2)Yb2Bi3 trigonal bipyramids, corners with five equivalent S(4)YbBi3 trigonal pyramids, edges with four equivalent S(3)Yb2Bi3 square pyramids, edges with two equivalent S(2)Yb2Bi3 trigonal bipyramids, and  a faceface with one S(1)Yb2Bi4 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the fourth S site, S(4) is bonded to one Yb(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted SYbBi3 trigonal pyramids that share corners with three equivalent S(1)Yb2Bi4 octahedra, corners with five equivalent S(3)Yb2Bi3 square pyramids, corners with two equivalent S(2)Yb2Bi3 trigonal bipyramids, corners with two equivalent S(4)YbBi3 trigonal pyramids, edges with three equivalent S(1)Yb2Bi4 octahedra, and edges with two equivalent S(2)Yb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.013
_cell_length_b   11.685
_cell_length_c   14.556
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   682.486
_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  0.257  0.349  1.0
  Yb  Yb1  1  0.250  0.757  0.151  1.0
  Yb  Yb2  1  0.750  0.743  0.651  1.0
  Yb  Yb3  1  0.750  0.243  0.849  1.0
  Bi  Bi4  1  0.250  0.067  0.607  1.0
  Bi  Bi5  1  0.250  0.567  0.893  1.0
  Bi  Bi6  1  0.750  0.933  0.393  1.0
  Bi  Bi7  1  0.750  0.433  0.107  1.0
  Bi  Bi8  1  0.250  0.104  0.102  1.0
  Bi  Bi9  1  0.250  0.604  0.398  1.0
  Bi  Bi10  1  0.750  0.896  0.898  1.0
  Bi  Bi11  1  0.750  0.396  0.602  1.0
  S  S12  1  0.250  0.328  0.982  1.0
  S  S13  1  0.250  0.828  0.518  1.0
  S  S14  1  0.750  0.672  0.018  1.0
  S  S15  1  0.750  0.172  0.482  1.0
  S  S16  1  0.250  0.262  0.704  1.0
  S  S17  1  0.250  0.762  0.796  1.0
  S  S18  1  0.750  0.738  0.296  1.0
  S  S19  1  0.750  0.238  0.204  1.0
  S  S20  1  0.250  0.064  0.909  1.0
  S  S21  1  0.250  0.564  0.591  1.0
  S  S22  1  0.750  0.936  0.091  1.0
  S  S23  1  0.750  0.436  0.409  1.0
  S  S24  1  0.250  0.020  0.289  1.0
  S  S25  1  0.250  0.520  0.211  1.0
  S  S26  1  0.750  0.980  0.711  1.0
  S  S27  1  0.750  0.480  0.789  1.0
[/CIF]
.