The compound described by Yb3CeS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(5), two equivalent S(1), and three equivalent S(3) atoms to form distorted YbS6 octahedra that share corners with two equivalent S(4)Yb3Ce2S octahedra and edges with four equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one S(3), two equivalent S(6), and three equivalent S(4) atoms. In the third Yb site, Yb(3) is bonded in a 4-coordinate geometry to one S(6), two equivalent S(2), and three equivalent S(5) atoms. Ce(1) is bonded in a 8-coordinate geometry to one S(6), two equivalent S(1), two equivalent S(4), and three equivalent S(2) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1), two equivalent Ce(1), and one S(4) atom to form distorted SYb2Ce2S square pyramids that share corners with two equivalent S(4)Yb3Ce2S octahedra, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(5)Yb4 trigonal pyramids, corners with four equivalent S(3)Yb4 trigonal pyramids,  an edgeedge with one S(4)Yb3Ce2S octahedra, edges with two equivalent S(1)Yb2Ce2S square pyramids, and  an edgeedge with one S(3)Yb4 trigonal pyramid. The corner-sharing octahedral tilt angles are 75°. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Yb(3) and three equivalent Ce(1) atoms. In the third S site, S(3) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form distorted SYb4 trigonal pyramids that share corners with three equivalent S(4)Yb3Ce2S octahedra, corners with four equivalent S(1)Yb2Ce2S square pyramids, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(3)Yb4 trigonal pyramids, corners with three equivalent S(5)Yb4 trigonal pyramids,  an edgeedge with one S(1)Yb2Ce2S square pyramid, and edges with two equivalent S(3)Yb4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 9-89°. In the fourth S site, S(4) is bonded to three equivalent Yb(2), two equivalent Ce(1), and one S(1) atom to form distorted SYb3Ce2S octahedra that share corners with two equivalent Yb(1)S6 octahedra, corners with two equivalent S(1)Yb2Ce2S square pyramids, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with three equivalent S(3)Yb4 trigonal pyramids, edges with four equivalent S(4)Yb3Ce2S octahedra,  an edgeedge with one S(1)Yb2Ce2S square pyramid, and edges with three equivalent S(6)Yb3Ce tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fifth S site, S(5) is bonded to one Yb(1) and three equivalent Yb(3) atoms to form SYb4 trigonal pyramids that share corners with two equivalent S(1)Yb2Ce2S square pyramids, corners with three equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(5)Yb4 trigonal pyramids, corners with three equivalent S(3)Yb4 trigonal pyramids, and edges with two equivalent S(5)Yb4 trigonal pyramids. In the sixth S site, S(6) is bonded to one Yb(3), two equivalent Yb(2), and one Ce(1) atom to form SYb3Ce tetrahedra that share corners with two equivalent S(4)Yb3Ce2S octahedra, corners with two equivalent S(1)Yb2Ce2S square pyramids, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(3)Yb4 trigonal pyramids, corners with three equivalent S(5)Yb4 trigonal pyramids, and edges with three equivalent S(4)Yb3Ce2S octahedra. The corner-sharing octahedral tilt angles are 19°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb3CeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.171
_cell_length_b   11.258
_cell_length_c   11.411
_cell_angle_alpha   72.611
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   511.362
_cell_formula_units_Z   2
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  0.653  0.953  1.0
  Yb  Yb1  1  0.250  0.427  0.675  1.0
  Yb  Yb2  1  0.750  0.573  0.325  1.0
  Yb  Yb3  1  0.250  0.953  0.151  1.0
  Yb  Yb4  1  0.750  0.047  0.849  1.0
  Yb  Yb5  1  0.750  0.347  0.047  1.0
  Ce  Ce6  1  0.750  0.175  0.472  1.0
  Ce  Ce7  1  0.250  0.825  0.528  1.0
  S  S8  1  0.250  0.252  0.280  1.0
  S  S9  1  0.750  0.960  0.394  1.0
  S  S10  1  0.750  0.748  0.720  1.0
  S  S11  1  0.250  0.433  0.898  1.0
  S  S12  1  0.750  0.634  0.605  1.0
  S  S13  1  0.750  0.102  0.067  1.0
  S  S14  1  0.750  0.567  0.102  1.0
  S  S15  1  0.250  0.366  0.395  1.0
  S  S16  1  0.250  0.898  0.933  1.0
  S  S17  1  0.250  0.040  0.606  1.0
  S  S18  1  0.250  0.722  0.340  1.0
  S  S19  1  0.750  0.278  0.660  1.0
[/CIF]
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The compound described by Yb3CeS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(5), two equivalent S(1), and three equivalent S(3) atoms to form distorted YbS6 octahedra that share corners with two equivalent S(4)Yb3Ce2S octahedra and edges with four equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one S(3), two equivalent S(6), and three equivalent S(4) atoms. In the third Yb site, Yb(3) is bonded in a 4-coordinate geometry to one S(6), two equivalent S(2), and three equivalent S(5) atoms. Ce(1) is bonded in a 8-coordinate geometry to one S(6), two equivalent S(1), two equivalent S(4), and three equivalent S(2) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(1), two equivalent Ce(1), and one S(4) atom to form distorted SYb2Ce2S square pyramids that share corners with two equivalent S(4)Yb3Ce2S octahedra, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(5)Yb4 trigonal pyramids, corners with four equivalent S(3)Yb4 trigonal pyramids,  an edgeedge with one S(4)Yb3Ce2S octahedra, edges with two equivalent S(1)Yb2Ce2S square pyramids, and  an edgeedge with one S(3)Yb4 trigonal pyramid. The corner-sharing octahedral tilt angles are 75°. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Yb(3) and three equivalent Ce(1) atoms. In the third S site, S(3) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form distorted SYb4 trigonal pyramids that share corners with three equivalent S(4)Yb3Ce2S octahedra, corners with four equivalent S(1)Yb2Ce2S square pyramids, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(3)Yb4 trigonal pyramids, corners with three equivalent S(5)Yb4 trigonal pyramids,  an edgeedge with one S(1)Yb2Ce2S square pyramid, and edges with two equivalent S(3)Yb4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 9-89°. In the fourth S site, S(4) is bonded to three equivalent Yb(2), two equivalent Ce(1), and one S(1) atom to form distorted SYb3Ce2S octahedra that share corners with two equivalent Yb(1)S6 octahedra, corners with two equivalent S(1)Yb2Ce2S square pyramids, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with three equivalent S(3)Yb4 trigonal pyramids, edges with four equivalent S(4)Yb3Ce2S octahedra,  an edgeedge with one S(1)Yb2Ce2S square pyramid, and edges with three equivalent S(6)Yb3Ce tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fifth S site, S(5) is bonded to one Yb(1) and three equivalent Yb(3) atoms to form SYb4 trigonal pyramids that share corners with two equivalent S(1)Yb2Ce2S square pyramids, corners with three equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(5)Yb4 trigonal pyramids, corners with three equivalent S(3)Yb4 trigonal pyramids, and edges with two equivalent S(5)Yb4 trigonal pyramids. In the sixth S site, S(6) is bonded to one Yb(3), two equivalent Yb(2), and one Ce(1) atom to form SYb3Ce tetrahedra that share corners with two equivalent S(4)Yb3Ce2S octahedra, corners with two equivalent S(1)Yb2Ce2S square pyramids, corners with two equivalent S(6)Yb3Ce tetrahedra, corners with two equivalent S(3)Yb4 trigonal pyramids, corners with three equivalent S(5)Yb4 trigonal pyramids, and edges with three equivalent S(4)Yb3Ce2S octahedra. The corner-sharing octahedral tilt angles are 19°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb3CeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.171
_cell_length_b   11.258
_cell_length_c   11.411
_cell_angle_alpha   72.611
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   511.362
_cell_formula_units_Z   2
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  0.653  0.953  1.0
  Yb  Yb1  1  0.250  0.427  0.675  1.0
  Yb  Yb2  1  0.750  0.573  0.325  1.0
  Yb  Yb3  1  0.250  0.953  0.151  1.0
  Yb  Yb4  1  0.750  0.047  0.849  1.0
  Yb  Yb5  1  0.750  0.347  0.047  1.0
  Ce  Ce6  1  0.750  0.175  0.472  1.0
  Ce  Ce7  1  0.250  0.825  0.528  1.0
  S  S8  1  0.250  0.252  0.280  1.0
  S  S9  1  0.750  0.960  0.394  1.0
  S  S10  1  0.750  0.748  0.720  1.0
  S  S11  1  0.250  0.433  0.898  1.0
  S  S12  1  0.750  0.634  0.605  1.0
  S  S13  1  0.750  0.102  0.067  1.0
  S  S14  1  0.750  0.567  0.102  1.0
  S  S15  1  0.250  0.366  0.395  1.0
  S  S16  1  0.250  0.898  0.933  1.0
  S  S17  1  0.250  0.040  0.606  1.0
  S  S18  1  0.250  0.722  0.340  1.0
  S  S19  1  0.750  0.278  0.660  1.0
[/CIF]
.