The material structure described by Yb2S3 crystallizes in the hexagonal P6_3cm space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. In the third Yb site, Yb(3) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. In the fourth Yb site, Yb(4) is bonded in a distorted octahedral geometry to three equivalent S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Yb(1), one Yb(4), two equivalent Yb(3), and one S(2) atom to form a mixture of distorted edge and corner-sharing SYb4S trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Yb(2), two equivalent Yb(3), and one S(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Yb(4), two equivalent Yb(2), and two equivalent Yb(3) atoms. is represented by the CIF file [CIF]
data_Yb2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.261
_cell_length_c   15.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   706.989
_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  0.000  0.000  0.306  1.0
  Yb  Yb1  1  0.333  0.667  0.205  1.0
  Yb  Yb2  1  0.667  0.333  0.979  1.0
  Yb  Yb3  1  0.667  0.333  0.205  1.0
  Yb  Yb4  1  0.333  0.667  0.705  1.0
  Yb  Yb5  1  0.667  0.333  0.705  1.0
  Yb  Yb6  1  0.333  0.667  0.979  1.0
  Yb  Yb7  1  0.000  0.000  0.049  1.0
  Yb  Yb8  1  0.667  0.333  0.479  1.0
  Yb  Yb9  1  0.000  0.000  0.806  1.0
  Yb  Yb10  1  0.333  0.667  0.479  1.0
  Yb  Yb11  1  0.000  0.000  0.549  1.0
  S  S12  1  0.000  0.719  0.922  1.0
  S  S13  1  0.719  0.719  0.422  1.0
  S  S14  1  0.000  0.506  0.832  1.0
  S  S15  1  0.281  0.000  0.422  1.0
  S  S16  1  0.355  0.355  0.608  1.0
  S  S17  1  0.000  0.645  0.608  1.0
  S  S18  1  0.000  0.494  0.332  1.0
  S  S19  1  0.000  0.355  0.108  1.0
  S  S20  1  0.719  0.000  0.922  1.0
  S  S21  1  0.494  0.000  0.332  1.0
  S  S22  1  0.645  0.645  0.108  1.0
  S  S23  1  0.494  0.494  0.832  1.0
  S  S24  1  0.281  0.281  0.922  1.0
  S  S25  1  0.000  0.281  0.422  1.0
  S  S26  1  0.645  0.000  0.608  1.0
  S  S27  1  0.506  0.000  0.832  1.0
  S  S28  1  0.355  0.000  0.108  1.0
  S  S29  1  0.506  0.506  0.332  1.0
[/CIF]
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The material structure described by Yb2S3 crystallizes in the hexagonal P6_3cm space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. In the third Yb site, Yb(3) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. In the fourth Yb site, Yb(4) is bonded in a distorted octahedral geometry to three equivalent S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Yb(1), one Yb(4), two equivalent Yb(3), and one S(2) atom to form a mixture of distorted edge and corner-sharing SYb4S trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Yb(2), two equivalent Yb(3), and one S(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Yb(4), two equivalent Yb(2), and two equivalent Yb(3) atoms. is represented by the CIF file [CIF]
data_Yb2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.261
_cell_length_c   15.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   706.989
_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  0.000  0.000  0.306  1.0
  Yb  Yb1  1  0.333  0.667  0.205  1.0
  Yb  Yb2  1  0.667  0.333  0.979  1.0
  Yb  Yb3  1  0.667  0.333  0.205  1.0
  Yb  Yb4  1  0.333  0.667  0.705  1.0
  Yb  Yb5  1  0.667  0.333  0.705  1.0
  Yb  Yb6  1  0.333  0.667  0.979  1.0
  Yb  Yb7  1  0.000  0.000  0.049  1.0
  Yb  Yb8  1  0.667  0.333  0.479  1.0
  Yb  Yb9  1  0.000  0.000  0.806  1.0
  Yb  Yb10  1  0.333  0.667  0.479  1.0
  Yb  Yb11  1  0.000  0.000  0.549  1.0
  S  S12  1  0.000  0.719  0.922  1.0
  S  S13  1  0.719  0.719  0.422  1.0
  S  S14  1  0.000  0.506  0.832  1.0
  S  S15  1  0.281  0.000  0.422  1.0
  S  S16  1  0.355  0.355  0.608  1.0
  S  S17  1  0.000  0.645  0.608  1.0
  S  S18  1  0.000  0.494  0.332  1.0
  S  S19  1  0.000  0.355  0.108  1.0
  S  S20  1  0.719  0.000  0.922  1.0
  S  S21  1  0.494  0.000  0.332  1.0
  S  S22  1  0.645  0.645  0.108  1.0
  S  S23  1  0.494  0.494  0.832  1.0
  S  S24  1  0.281  0.281  0.922  1.0
  S  S25  1  0.000  0.281  0.422  1.0
  S  S26  1  0.645  0.000  0.608  1.0
  S  S27  1  0.506  0.000  0.832  1.0
  S  S28  1  0.355  0.000  0.108  1.0
  S  S29  1  0.506  0.506  0.332  1.0
[/CIF]
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