The crystal structure described by Yb2S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one S(3), two equivalent S(1), and three equivalent S(2) atoms. In the second Yb site, Yb(2) is bonded to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent S(2)Yb5S octahedra, edges with two equivalent Yb(2)S7 pentagonal bipyramids, and faces with two equivalent Yb(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 106°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1) and three equivalent Yb(2) atoms to form SYb5 trigonal bipyramids that share corners with eight equivalent S(2)Yb5S octahedra, edges with two equivalent S(2)Yb5S octahedra, and edges with four equivalent S(1)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 30-64°. In the second S site, S(2) is bonded to two equivalent Yb(2), three equivalent Yb(1), and one S(3) atom to form distorted SYb5S octahedra that share corners with two equivalent Yb(2)S7 pentagonal bipyramids, corners with eight equivalent S(1)Yb5 trigonal bipyramids, edges with four equivalent S(2)Yb5S octahedra, and edges with two equivalent S(1)Yb5 trigonal bipyramids. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Yb(1), two equivalent Yb(2), and one S(2) atom. is represented by the CIF card [CIF]
data_Yb2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.051
_cell_length_b   10.271
_cell_length_c   11.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   475.672
_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  0.172  0.503  1.0
  Yb  Yb1  1  0.250  0.328  0.003  1.0
  Yb  Yb2  1  0.750  0.828  0.497  1.0
  Yb  Yb3  1  0.750  0.672  0.997  1.0
  Yb  Yb4  1  0.750  0.519  0.655  1.0
  Yb  Yb5  1  0.750  0.981  0.155  1.0
  Yb  Yb6  1  0.250  0.481  0.345  1.0
  Yb  Yb7  1  0.250  0.019  0.845  1.0
  S  S8  1  0.250  0.655  0.529  1.0
  S  S9  1  0.250  0.845  0.029  1.0
  S  S10  1  0.750  0.345  0.471  1.0
  S  S11  1  0.750  0.155  0.971  1.0
  S  S12  1  0.750  0.057  0.650  1.0
  S  S13  1  0.750  0.443  0.150  1.0
  S  S14  1  0.250  0.943  0.350  1.0
  S  S15  1  0.250  0.557  0.850  1.0
  S  S16  1  0.250  0.372  0.765  1.0
  S  S17  1  0.250  0.128  0.265  1.0
  S  S18  1  0.750  0.628  0.235  1.0
  S  S19  1  0.750  0.872  0.735  1.0
[/CIF]
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The crystal structure described by Yb2S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one S(3), two equivalent S(1), and three equivalent S(2) atoms. In the second Yb site, Yb(2) is bonded to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent S(2)Yb5S octahedra, edges with two equivalent Yb(2)S7 pentagonal bipyramids, and faces with two equivalent Yb(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 106°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1) and three equivalent Yb(2) atoms to form SYb5 trigonal bipyramids that share corners with eight equivalent S(2)Yb5S octahedra, edges with two equivalent S(2)Yb5S octahedra, and edges with four equivalent S(1)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 30-64°. In the second S site, S(2) is bonded to two equivalent Yb(2), three equivalent Yb(1), and one S(3) atom to form distorted SYb5S octahedra that share corners with two equivalent Yb(2)S7 pentagonal bipyramids, corners with eight equivalent S(1)Yb5 trigonal bipyramids, edges with four equivalent S(2)Yb5S octahedra, and edges with two equivalent S(1)Yb5 trigonal bipyramids. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Yb(1), two equivalent Yb(2), and one S(2) atom. is represented by the CIF card [CIF]
data_Yb2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.051
_cell_length_b   10.271
_cell_length_c   11.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   475.672
_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  0.172  0.503  1.0
  Yb  Yb1  1  0.250  0.328  0.003  1.0
  Yb  Yb2  1  0.750  0.828  0.497  1.0
  Yb  Yb3  1  0.750  0.672  0.997  1.0
  Yb  Yb4  1  0.750  0.519  0.655  1.0
  Yb  Yb5  1  0.750  0.981  0.155  1.0
  Yb  Yb6  1  0.250  0.481  0.345  1.0
  Yb  Yb7  1  0.250  0.019  0.845  1.0
  S  S8  1  0.250  0.655  0.529  1.0
  S  S9  1  0.250  0.845  0.029  1.0
  S  S10  1  0.750  0.345  0.471  1.0
  S  S11  1  0.750  0.155  0.971  1.0
  S  S12  1  0.750  0.057  0.650  1.0
  S  S13  1  0.750  0.443  0.150  1.0
  S  S14  1  0.250  0.943  0.350  1.0
  S  S15  1  0.250  0.557  0.850  1.0
  S  S16  1  0.250  0.372  0.765  1.0
  S  S17  1  0.250  0.128  0.265  1.0
  S  S18  1  0.750  0.628  0.235  1.0
  S  S19  1  0.750  0.872  0.735  1.0
[/CIF]
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