The compound described by Er3ScS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form ErS6 octahedra that share corners with three equivalent Er(3)S6 octahedra,  a cornercorner with one Er(2)S7 pentagonal bipyramid, edges with four equivalent Er(1)S6 octahedra, and edges with two equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the second Er site, Er(2) is bonded to one S(4), one S(6), two equivalent S(5), and three equivalent S(1) atoms to form distorted ErS7 pentagonal bipyramids that share  a cornercorner with one Er(1)S6 octahedra, corners with two equivalent Er(3)S6 octahedra, edges with two equivalent Er(1)S6 octahedra, and edges with four equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 36-51°. In the third Er site, Er(3) is bonded to one S(3), two equivalent S(6), and three equivalent S(2) atoms to form ErS6 octahedra that share corners with three equivalent Er(1)S6 octahedra, corners with two equivalent Er(2)S7 pentagonal bipyramids, and edges with four equivalent Er(3)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. Sc(1) is bonded in a 8-coordinate geometry to one S(6), two equivalent S(2), two equivalent S(4), and three equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Er(1) and three equivalent Er(2) atoms. In the second S site, S(2) is bonded to three equivalent Er(3) and two equivalent Sc(1) atoms to form SEr3Sc2 square pyramids that share corners with two equivalent S(6)Er3Sc tetrahedra, corners with two equivalent S(4)Er3Sc2 trigonal bipyramids, corners with four equivalent S(5)Er2Sc3 trigonal bipyramids, corners with three equivalent S(3)Er4 trigonal pyramids, edges with four equivalent S(2)Er3Sc2 square pyramids, edges with three equivalent S(6)Er3Sc tetrahedra,  an edgeedge with one S(5)Er2Sc3 trigonal bipyramid, and  an edgeedge with one S(4)Er3Sc2 trigonal bipyramid. In the third S site, S(3) is bonded to one Er(3) and three equivalent Er(1) atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent S(2)Er3Sc2 square pyramids, corners with two equivalent S(6)Er3Sc tetrahedra, corners with four equivalent S(4)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(4)Er3Sc2 trigonal bipyramid, and edges with two equivalent S(3)Er4 trigonal pyramids. In the fourth S site, S(4) is bonded to one Er(2), two equivalent Er(1), and two equivalent Sc(1) atoms to form SEr3Sc2 trigonal bipyramids that share corners with two equivalent S(2)Er3Sc2 square pyramids, corners with three equivalent S(6)Er3Sc tetrahedra, corners with two equivalent S(5)Er2Sc3 trigonal bipyramids, corners with four equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(2)Er3Sc2 square pyramid, edges with two equivalent S(4)Er3Sc2 trigonal bipyramids, edges with three equivalent S(5)Er2Sc3 trigonal bipyramids, and  an edgeedge with one S(3)Er4 trigonal pyramid. In the fifth S site, S(5) is bonded to two equivalent Er(2) and three equivalent Sc(1) atoms to form distorted SEr2Sc3 trigonal bipyramids that share corners with four equivalent S(2)Er3Sc2 square pyramids,  a cornercorner with one S(6)Er3Sc tetrahedra, corners with two equivalent S(4)Er3Sc2 trigonal bipyramids,  an edgeedge with one S(2)Er3Sc2 square pyramid, edges with two equivalent S(6)Er3Sc tetrahedra, edges with three equivalent S(4)Er3Sc2 trigonal bipyramids, and edges with four equivalent S(5)Er2Sc3 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Er(2), two equivalent Er(3), and one Sc(1) atom to form distorted SEr3Sc tetrahedra that share corners with two equivalent S(2)Er3Sc2 square pyramids, corners with two equivalent S(6)Er3Sc tetrahedra,  a cornercorner with one S(5)Er2Sc3 trigonal bipyramid, corners with three equivalent S(4)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, edges with three equivalent S(2)Er3Sc2 square pyramids, and edges with two equivalent S(5)Er2Sc3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Er3ScS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.874
_cell_length_b   10.880
_cell_length_c   11.147
_cell_angle_alpha   70.959
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.132
_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
  Er  Er0  1  0.250  0.568  0.831  1.0
  Er  Er1  1  0.750  0.432  0.169  1.0
  Er  Er2  1  0.250  0.316  0.502  1.0
  Er  Er3  1  0.750  0.684  0.498  1.0
  Er  Er4  1  0.250  0.842  0.081  1.0
  Er  Er5  1  0.750  0.158  0.919  1.0
  Sc  Sc6  1  0.250  0.960  0.685  1.0
  Sc  Sc7  1  0.750  0.040  0.315  1.0
  S  S8  1  0.250  0.521  0.613  1.0
  S  S9  1  0.750  0.479  0.387  1.0
  S  S10  1  0.250  0.082  0.102  1.0
  S  S11  1  0.750  0.918  0.898  1.0
  S  S12  1  0.250  0.604  0.061  1.0
  S  S13  1  0.750  0.396  0.939  1.0
  S  S14  1  0.250  0.250  0.279  1.0
  S  S15  1  0.750  0.750  0.721  1.0
  S  S16  1  0.250  0.898  0.462  1.0
  S  S17  1  0.750  0.102  0.538  1.0
  S  S18  1  0.250  0.185  0.748  1.0
  S  S19  1  0.750  0.815  0.252  1.0
[/CIF]
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The compound described by Er3ScS6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form ErS6 octahedra that share corners with three equivalent Er(3)S6 octahedra,  a cornercorner with one Er(2)S7 pentagonal bipyramid, edges with four equivalent Er(1)S6 octahedra, and edges with two equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the second Er site, Er(2) is bonded to one S(4), one S(6), two equivalent S(5), and three equivalent S(1) atoms to form distorted ErS7 pentagonal bipyramids that share  a cornercorner with one Er(1)S6 octahedra, corners with two equivalent Er(3)S6 octahedra, edges with two equivalent Er(1)S6 octahedra, and edges with four equivalent Er(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 36-51°. In the third Er site, Er(3) is bonded to one S(3), two equivalent S(6), and three equivalent S(2) atoms to form ErS6 octahedra that share corners with three equivalent Er(1)S6 octahedra, corners with two equivalent Er(2)S7 pentagonal bipyramids, and edges with four equivalent Er(3)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. Sc(1) is bonded in a 8-coordinate geometry to one S(6), two equivalent S(2), two equivalent S(4), and three equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Er(1) and three equivalent Er(2) atoms. In the second S site, S(2) is bonded to three equivalent Er(3) and two equivalent Sc(1) atoms to form SEr3Sc2 square pyramids that share corners with two equivalent S(6)Er3Sc tetrahedra, corners with two equivalent S(4)Er3Sc2 trigonal bipyramids, corners with four equivalent S(5)Er2Sc3 trigonal bipyramids, corners with three equivalent S(3)Er4 trigonal pyramids, edges with four equivalent S(2)Er3Sc2 square pyramids, edges with three equivalent S(6)Er3Sc tetrahedra,  an edgeedge with one S(5)Er2Sc3 trigonal bipyramid, and  an edgeedge with one S(4)Er3Sc2 trigonal bipyramid. In the third S site, S(3) is bonded to one Er(3) and three equivalent Er(1) atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent S(2)Er3Sc2 square pyramids, corners with two equivalent S(6)Er3Sc tetrahedra, corners with four equivalent S(4)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(4)Er3Sc2 trigonal bipyramid, and edges with two equivalent S(3)Er4 trigonal pyramids. In the fourth S site, S(4) is bonded to one Er(2), two equivalent Er(1), and two equivalent Sc(1) atoms to form SEr3Sc2 trigonal bipyramids that share corners with two equivalent S(2)Er3Sc2 square pyramids, corners with three equivalent S(6)Er3Sc tetrahedra, corners with two equivalent S(5)Er2Sc3 trigonal bipyramids, corners with four equivalent S(3)Er4 trigonal pyramids,  an edgeedge with one S(2)Er3Sc2 square pyramid, edges with two equivalent S(4)Er3Sc2 trigonal bipyramids, edges with three equivalent S(5)Er2Sc3 trigonal bipyramids, and  an edgeedge with one S(3)Er4 trigonal pyramid. In the fifth S site, S(5) is bonded to two equivalent Er(2) and three equivalent Sc(1) atoms to form distorted SEr2Sc3 trigonal bipyramids that share corners with four equivalent S(2)Er3Sc2 square pyramids,  a cornercorner with one S(6)Er3Sc tetrahedra, corners with two equivalent S(4)Er3Sc2 trigonal bipyramids,  an edgeedge with one S(2)Er3Sc2 square pyramid, edges with two equivalent S(6)Er3Sc tetrahedra, edges with three equivalent S(4)Er3Sc2 trigonal bipyramids, and edges with four equivalent S(5)Er2Sc3 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Er(2), two equivalent Er(3), and one Sc(1) atom to form distorted SEr3Sc tetrahedra that share corners with two equivalent S(2)Er3Sc2 square pyramids, corners with two equivalent S(6)Er3Sc tetrahedra,  a cornercorner with one S(5)Er2Sc3 trigonal bipyramid, corners with three equivalent S(4)Er3Sc2 trigonal bipyramids, corners with two equivalent S(3)Er4 trigonal pyramids, edges with three equivalent S(2)Er3Sc2 square pyramids, and edges with two equivalent S(5)Er2Sc3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Er3ScS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.874
_cell_length_b   10.880
_cell_length_c   11.147
_cell_angle_alpha   70.959
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.132
_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
  Er  Er0  1  0.250  0.568  0.831  1.0
  Er  Er1  1  0.750  0.432  0.169  1.0
  Er  Er2  1  0.250  0.316  0.502  1.0
  Er  Er3  1  0.750  0.684  0.498  1.0
  Er  Er4  1  0.250  0.842  0.081  1.0
  Er  Er5  1  0.750  0.158  0.919  1.0
  Sc  Sc6  1  0.250  0.960  0.685  1.0
  Sc  Sc7  1  0.750  0.040  0.315  1.0
  S  S8  1  0.250  0.521  0.613  1.0
  S  S9  1  0.750  0.479  0.387  1.0
  S  S10  1  0.250  0.082  0.102  1.0
  S  S11  1  0.750  0.918  0.898  1.0
  S  S12  1  0.250  0.604  0.061  1.0
  S  S13  1  0.750  0.396  0.939  1.0
  S  S14  1  0.250  0.250  0.279  1.0
  S  S15  1  0.750  0.750  0.721  1.0
  S  S16  1  0.250  0.898  0.462  1.0
  S  S17  1  0.750  0.102  0.538  1.0
  S  S18  1  0.250  0.185  0.748  1.0
  S  S19  1  0.750  0.815  0.252  1.0
[/CIF]
.