The material described by Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted YbS6 octahedra that share corners with two equivalent S(6)Yb4S square pyramids and  a cornercorner with one S(5)Yb3S tetrahedra. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one S(1), one S(5), two equivalent S(2), and two equivalent S(4) atoms. In the third Yb site, Yb(3) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(6) atoms. In the fourth Yb site, Yb(4) is bonded in a 7-coordinate geometry to one S(1), one S(4), one S(5), two equivalent S(2), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(5) is bonded to one Yb(2), two equivalent Yb(4), and one S(3) atom to form distorted SYb3S tetrahedra that share  a cornercorner with one Yb(1)S6 octahedra and corners with four equivalent S(6)Yb4S square pyramids. The corner-sharing octahedral tilt angles are 71°. In the second S site, S(6) is bonded to two equivalent Yb(3), two equivalent Yb(4), and one S(4) atom to form distorted SYb4S square pyramids that share  a cornercorner with one Yb(1)S6 octahedra, corners with two equivalent S(3)Yb3S tetrahedra, corners with two equivalent S(5)Yb3S tetrahedra, and edges with two equivalent S(6)Yb4S square pyramids. The corner-sharing octahedral tilt angles are 55°. In the third S site, S(1) is bonded in a 6-coordinate geometry to one Yb(1), one Yb(2), two equivalent Yb(3), and two equivalent Yb(4) atoms. In the fourth S site, S(2) is bonded in a 6-coordinate geometry to one Yb(1), one Yb(2), two equivalent Yb(3), and two equivalent Yb(4) atoms. In the fifth S site, S(3) is bonded to one Yb(1), two equivalent Yb(3), and one S(5) atom to form corner-sharing SYb3S tetrahedra. In the sixth S site, S(4) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Yb(4), and one S(6) atom. is represented by the CIF card [CIF]
data_Yb2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.378
_cell_length_b   7.378
_cell_length_c   15.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   123.093
_symmetry_Int_Tables_number   1
_cell_volume   684.245
_cell_formula_units_Z   6
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  0.024  0.024  0.010  1.0
  Yb  Yb1  1  0.976  0.976  0.510  1.0
  Yb  Yb2  1  0.976  0.976  0.232  1.0
  Yb  Yb3  1  0.024  0.024  0.732  1.0
  Yb  Yb4  1  0.668  0.320  0.002  1.0
  Yb  Yb5  1  0.320  0.668  0.002  1.0
  Yb  Yb6  1  0.332  0.680  0.502  1.0
  Yb  Yb7  1  0.680  0.332  0.502  1.0
  Yb  Yb8  1  0.676  0.342  0.234  1.0
  Yb  Yb9  1  0.342  0.676  0.234  1.0
  Yb  Yb10  1  0.324  0.658  0.734  1.0
  Yb  Yb11  1  0.658  0.324  0.734  1.0
  S  S12  1  0.341  0.341  0.117  1.0
  S  S13  1  0.017  0.681  0.123  1.0
  S  S14  1  0.681  0.017  0.123  1.0
  S  S15  1  0.659  0.659  0.617  1.0
  S  S16  1  0.983  0.319  0.623  1.0
  S  S17  1  0.319  0.983  0.623  1.0
  S  S18  1  0.331  0.331  0.449  1.0
  S  S19  1  0.885  0.667  0.372  1.0
  S  S20  1  0.667  0.885  0.372  1.0
  S  S21  1  0.669  0.669  0.949  1.0
  S  S22  1  0.115  0.333  0.872  1.0
  S  S23  1  0.333  0.115  0.872  1.0
  S  S24  1  0.323  0.323  0.308  1.0
  S  S25  1  0.018  0.477  0.365  1.0
  S  S26  1  0.477  0.018  0.365  1.0
  S  S27  1  0.677  0.677  0.808  1.0
  S  S28  1  0.982  0.523  0.865  1.0
  S  S29  1  0.523  0.982  0.865  1.0
[/CIF]
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The material described by Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted YbS6 octahedra that share corners with two equivalent S(6)Yb4S square pyramids and  a cornercorner with one S(5)Yb3S tetrahedra. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one S(1), one S(5), two equivalent S(2), and two equivalent S(4) atoms. In the third Yb site, Yb(3) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(6) atoms. In the fourth Yb site, Yb(4) is bonded in a 7-coordinate geometry to one S(1), one S(4), one S(5), two equivalent S(2), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(5) is bonded to one Yb(2), two equivalent Yb(4), and one S(3) atom to form distorted SYb3S tetrahedra that share  a cornercorner with one Yb(1)S6 octahedra and corners with four equivalent S(6)Yb4S square pyramids. The corner-sharing octahedral tilt angles are 71°. In the second S site, S(6) is bonded to two equivalent Yb(3), two equivalent Yb(4), and one S(4) atom to form distorted SYb4S square pyramids that share  a cornercorner with one Yb(1)S6 octahedra, corners with two equivalent S(3)Yb3S tetrahedra, corners with two equivalent S(5)Yb3S tetrahedra, and edges with two equivalent S(6)Yb4S square pyramids. The corner-sharing octahedral tilt angles are 55°. In the third S site, S(1) is bonded in a 6-coordinate geometry to one Yb(1), one Yb(2), two equivalent Yb(3), and two equivalent Yb(4) atoms. In the fourth S site, S(2) is bonded in a 6-coordinate geometry to one Yb(1), one Yb(2), two equivalent Yb(3), and two equivalent Yb(4) atoms. In the fifth S site, S(3) is bonded to one Yb(1), two equivalent Yb(3), and one S(5) atom to form corner-sharing SYb3S tetrahedra. In the sixth S site, S(4) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Yb(4), and one S(6) atom. is represented by the CIF card [CIF]
data_Yb2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.378
_cell_length_b   7.378
_cell_length_c   15.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   123.093
_symmetry_Int_Tables_number   1
_cell_volume   684.245
_cell_formula_units_Z   6
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  0.024  0.024  0.010  1.0
  Yb  Yb1  1  0.976  0.976  0.510  1.0
  Yb  Yb2  1  0.976  0.976  0.232  1.0
  Yb  Yb3  1  0.024  0.024  0.732  1.0
  Yb  Yb4  1  0.668  0.320  0.002  1.0
  Yb  Yb5  1  0.320  0.668  0.002  1.0
  Yb  Yb6  1  0.332  0.680  0.502  1.0
  Yb  Yb7  1  0.680  0.332  0.502  1.0
  Yb  Yb8  1  0.676  0.342  0.234  1.0
  Yb  Yb9  1  0.342  0.676  0.234  1.0
  Yb  Yb10  1  0.324  0.658  0.734  1.0
  Yb  Yb11  1  0.658  0.324  0.734  1.0
  S  S12  1  0.341  0.341  0.117  1.0
  S  S13  1  0.017  0.681  0.123  1.0
  S  S14  1  0.681  0.017  0.123  1.0
  S  S15  1  0.659  0.659  0.617  1.0
  S  S16  1  0.983  0.319  0.623  1.0
  S  S17  1  0.319  0.983  0.623  1.0
  S  S18  1  0.331  0.331  0.449  1.0
  S  S19  1  0.885  0.667  0.372  1.0
  S  S20  1  0.667  0.885  0.372  1.0
  S  S21  1  0.669  0.669  0.949  1.0
  S  S22  1  0.115  0.333  0.872  1.0
  S  S23  1  0.333  0.115  0.872  1.0
  S  S24  1  0.323  0.323  0.308  1.0
  S  S25  1  0.018  0.477  0.365  1.0
  S  S26  1  0.477  0.018  0.365  1.0
  S  S27  1  0.677  0.677  0.808  1.0
  S  S28  1  0.982  0.523  0.865  1.0
  S  S29  1  0.523  0.982  0.865  1.0
[/CIF]
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