The material structure described by Yb3S4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. In the second Yb site, Yb(2) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form distorted YbS6 octahedra that share  a cornercorner with one S(2)Yb5S octahedra, corners with two equivalent S(1)Yb5S octahedra, corners with three equivalent Yb(3)S6 octahedra, edges with two equivalent Yb(3)S6 octahedra, and edges with four equivalent Yb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 20-86°. In the third Yb site, Yb(3) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted YbS6 octahedra that share  a cornercorner with one S(1)Yb5S octahedra, corners with two equivalent S(2)Yb5S octahedra, corners with three equivalent Yb(2)S6 octahedra, edges with two equivalent Yb(2)S6 octahedra, and edges with two equivalent Yb(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-86°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), two equivalent Yb(1), two equivalent Yb(3), and one S(2) atom to form SYb5S octahedra that share  a cornercorner with one Yb(3)S6 octahedra, corners with two equivalent Yb(2)S6 octahedra, corners with two equivalent S(2)Yb5S octahedra, corners with six equivalent S(3)Yb5 square pyramids, corners with three equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(1)Yb5S octahedra, edges with three equivalent S(2)Yb5S octahedra, edges with two equivalent S(3)Yb5 square pyramids, and edges with two equivalent S(4)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-83°. In the second S site, S(2) is bonded to one Yb(3), two equivalent Yb(1), two equivalent Yb(2), and one S(1) atom to form distorted SYb5S octahedra that share  a cornercorner with one Yb(2)S6 octahedra, corners with two equivalent Yb(3)S6 octahedra, corners with two equivalent S(1)Yb5S octahedra, corners with two equivalent S(3)Yb5 square pyramids, corners with seven equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(2)Yb5S octahedra, edges with three equivalent S(1)Yb5S octahedra, edges with three equivalent S(3)Yb5 square pyramids, and  an edgeedge with one S(4)Yb5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-83°. In the third S site, S(3) is bonded to two equivalent Yb(3) and three equivalent Yb(1) atoms to form distorted SYb5 square pyramids that share corners with two equivalent S(2)Yb5S octahedra, corners with six equivalent S(1)Yb5S octahedra,  a cornercorner with one S(4)Yb5 trigonal bipyramid, edges with two equivalent S(1)Yb5S octahedra, edges with three equivalent S(2)Yb5S octahedra, edges with four equivalent S(3)Yb5 square pyramids, and edges with two equivalent S(4)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-59°. In the fourth S site, S(4) is bonded to one Yb(1), one Yb(3), and three equivalent Yb(2) atoms to form SYb5 trigonal bipyramids that share corners with three equivalent S(1)Yb5S octahedra, corners with seven equivalent S(2)Yb5S octahedra,  a cornercorner with one S(3)Yb5 square pyramid, corners with two equivalent S(4)Yb5 trigonal bipyramids,  an edgeedge with one S(2)Yb5S octahedra, edges with two equivalent S(1)Yb5S octahedra, edges with two equivalent S(3)Yb5 square pyramids, and edges with two equivalent S(4)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-80°. is represented by the CIF card [CIF]
data_Yb3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.103
_cell_length_b   11.623
_cell_length_c   14.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   669.428
_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  0.112  0.094  1.0
  Yb  Yb1  1  0.750  0.888  0.906  1.0
  Yb  Yb2  1  0.250  0.388  0.594  1.0
  Yb  Yb3  1  0.750  0.612  0.406  1.0
  Yb  Yb4  1  0.750  0.454  0.105  1.0
  Yb  Yb5  1  0.250  0.546  0.895  1.0
  Yb  Yb6  1  0.750  0.046  0.605  1.0
  Yb  Yb7  1  0.250  0.954  0.395  1.0
  Yb  Yb8  1  0.250  0.292  0.362  1.0
  Yb  Yb9  1  0.750  0.708  0.638  1.0
  Yb  Yb10  1  0.250  0.208  0.862  1.0
  Yb  Yb11  1  0.750  0.792  0.138  1.0
  S  S12  1  0.750  0.204  0.227  1.0
  S  S13  1  0.250  0.796  0.773  1.0
  S  S14  1  0.750  0.296  0.727  1.0
  S  S15  1  0.250  0.704  0.273  1.0
  S  S16  1  0.250  0.523  0.246  1.0
  S  S17  1  0.750  0.477  0.754  1.0
  S  S18  1  0.250  0.977  0.746  1.0
  S  S19  1  0.750  0.023  0.254  1.0
  S  S20  1  0.750  0.387  0.458  1.0
  S  S21  1  0.250  0.613  0.542  1.0
  S  S22  1  0.750  0.113  0.958  1.0
  S  S23  1  0.250  0.887  0.042  1.0
  S  S24  1  0.250  0.141  0.509  1.0
  S  S25  1  0.750  0.859  0.491  1.0
  S  S26  1  0.250  0.359  0.009  1.0
  S  S27  1  0.750  0.641  0.991  1.0
[/CIF]
.
The material structure described by Yb3S4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. In the second Yb site, Yb(2) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form distorted YbS6 octahedra that share  a cornercorner with one S(2)Yb5S octahedra, corners with two equivalent S(1)Yb5S octahedra, corners with three equivalent Yb(3)S6 octahedra, edges with two equivalent Yb(3)S6 octahedra, and edges with four equivalent Yb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 20-86°. In the third Yb site, Yb(3) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted YbS6 octahedra that share  a cornercorner with one S(1)Yb5S octahedra, corners with two equivalent S(2)Yb5S octahedra, corners with three equivalent Yb(2)S6 octahedra, edges with two equivalent Yb(2)S6 octahedra, and edges with two equivalent Yb(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-86°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), two equivalent Yb(1), two equivalent Yb(3), and one S(2) atom to form SYb5S octahedra that share  a cornercorner with one Yb(3)S6 octahedra, corners with two equivalent Yb(2)S6 octahedra, corners with two equivalent S(2)Yb5S octahedra, corners with six equivalent S(3)Yb5 square pyramids, corners with three equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(1)Yb5S octahedra, edges with three equivalent S(2)Yb5S octahedra, edges with two equivalent S(3)Yb5 square pyramids, and edges with two equivalent S(4)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-83°. In the second S site, S(2) is bonded to one Yb(3), two equivalent Yb(1), two equivalent Yb(2), and one S(1) atom to form distorted SYb5S octahedra that share  a cornercorner with one Yb(2)S6 octahedra, corners with two equivalent Yb(3)S6 octahedra, corners with two equivalent S(1)Yb5S octahedra, corners with two equivalent S(3)Yb5 square pyramids, corners with seven equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(2)Yb5S octahedra, edges with three equivalent S(1)Yb5S octahedra, edges with three equivalent S(3)Yb5 square pyramids, and  an edgeedge with one S(4)Yb5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-83°. In the third S site, S(3) is bonded to two equivalent Yb(3) and three equivalent Yb(1) atoms to form distorted SYb5 square pyramids that share corners with two equivalent S(2)Yb5S octahedra, corners with six equivalent S(1)Yb5S octahedra,  a cornercorner with one S(4)Yb5 trigonal bipyramid, edges with two equivalent S(1)Yb5S octahedra, edges with three equivalent S(2)Yb5S octahedra, edges with four equivalent S(3)Yb5 square pyramids, and edges with two equivalent S(4)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-59°. In the fourth S site, S(4) is bonded to one Yb(1), one Yb(3), and three equivalent Yb(2) atoms to form SYb5 trigonal bipyramids that share corners with three equivalent S(1)Yb5S octahedra, corners with seven equivalent S(2)Yb5S octahedra,  a cornercorner with one S(3)Yb5 square pyramid, corners with two equivalent S(4)Yb5 trigonal bipyramids,  an edgeedge with one S(2)Yb5S octahedra, edges with two equivalent S(1)Yb5S octahedra, edges with two equivalent S(3)Yb5 square pyramids, and edges with two equivalent S(4)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-80°. is represented by the CIF card [CIF]
data_Yb3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.103
_cell_length_b   11.623
_cell_length_c   14.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   669.428
_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  0.112  0.094  1.0
  Yb  Yb1  1  0.750  0.888  0.906  1.0
  Yb  Yb2  1  0.250  0.388  0.594  1.0
  Yb  Yb3  1  0.750  0.612  0.406  1.0
  Yb  Yb4  1  0.750  0.454  0.105  1.0
  Yb  Yb5  1  0.250  0.546  0.895  1.0
  Yb  Yb6  1  0.750  0.046  0.605  1.0
  Yb  Yb7  1  0.250  0.954  0.395  1.0
  Yb  Yb8  1  0.250  0.292  0.362  1.0
  Yb  Yb9  1  0.750  0.708  0.638  1.0
  Yb  Yb10  1  0.250  0.208  0.862  1.0
  Yb  Yb11  1  0.750  0.792  0.138  1.0
  S  S12  1  0.750  0.204  0.227  1.0
  S  S13  1  0.250  0.796  0.773  1.0
  S  S14  1  0.750  0.296  0.727  1.0
  S  S15  1  0.250  0.704  0.273  1.0
  S  S16  1  0.250  0.523  0.246  1.0
  S  S17  1  0.750  0.477  0.754  1.0
  S  S18  1  0.250  0.977  0.746  1.0
  S  S19  1  0.750  0.023  0.254  1.0
  S  S20  1  0.750  0.387  0.458  1.0
  S  S21  1  0.250  0.613  0.542  1.0
  S  S22  1  0.750  0.113  0.958  1.0
  S  S23  1  0.250  0.887  0.042  1.0
  S  S24  1  0.250  0.141  0.509  1.0
  S  S25  1  0.750  0.859  0.491  1.0
  S  S26  1  0.250  0.359  0.009  1.0
  S  S27  1  0.750  0.641  0.991  1.0
[/CIF]
.