The structure described by Er2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. In the third Er site, Er(3) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Er(3), two equivalent Er(2), and three equivalent Er(1) atoms to form distorted SEr6 octahedra that share corners with three equivalent S(1)Er6 octahedra, corners with seven equivalent S(3)Er5 square pyramids, corners with five equivalent S(2)Er5 trigonal bipyramids, edges with two equivalent S(1)Er6 octahedra,  an edgeedge with one S(3)Er5 square pyramid, edges with three equivalent S(2)Er5 trigonal bipyramids, faces with two equivalent S(1)Er6 octahedra, faces with two equivalent S(3)Er5 square pyramids, and  a faceface with one S(2)Er5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-49°. In the second S site, S(2) is bonded to one Er(2), two equivalent Er(1), and two equivalent Er(3) atoms to form distorted SEr5 trigonal bipyramids that share corners with five equivalent S(1)Er6 octahedra, corners with four equivalent S(3)Er5 square pyramids, corners with four equivalent S(2)Er5 trigonal bipyramids, edges with three equivalent S(1)Er6 octahedra, edges with four equivalent S(3)Er5 square pyramids,  an edgeedge with one S(2)Er5 trigonal bipyramid,  a faceface with one S(1)Er6 octahedra, and  a faceface with one S(2)Er5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-49°. In the third S site, S(3) is bonded to one Er(2), one Er(3), and three equivalent Er(1) atoms to form distorted SEr5 square pyramids that share corners with seven equivalent S(1)Er6 octahedra, corners with five equivalent S(3)Er5 square pyramids, corners with four equivalent S(2)Er5 trigonal bipyramids,  an edgeedge with one S(1)Er6 octahedra, edges with four equivalent S(2)Er5 trigonal bipyramids, faces with two equivalent S(1)Er6 octahedra, and  a faceface with one S(3)Er5 square pyramid. The corner-sharing octahedral tilt angles range from 14-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.654
_cell_length_b   13.654
_cell_length_c   13.654
_cell_angle_alpha   144.834
_cell_angle_beta   144.834
_cell_angle_gamma   50.583
_symmetry_Int_Tables_number   1
_cell_volume   840.226
_cell_formula_units_Z   8
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  0.401  0.280  0.603  1.0
  Er  Er1  1  0.083  0.583  0.500  1.0
  Er  Er2  1  0.375  0.007  0.132  1.0
  Er  Er3  1  0.667  0.667  0.000  1.0
  Er  Er4  1  0.073  0.970  0.621  1.0
  Er  Er5  1  0.349  0.452  0.379  1.0
  Er  Er6  1  0.875  0.243  0.868  1.0
  Er  Er7  1  0.030  0.651  0.103  1.0
  Er  Er8  1  0.757  0.625  0.632  1.0
  Er  Er9  1  0.333  0.333  0.000  1.0
  Er  Er10  1  0.548  0.927  0.897  1.0
  Er  Er11  1  0.993  0.125  0.368  1.0
  Er  Er12  1  0.417  0.917  0.500  1.0
  Er  Er13  1  0.720  0.323  0.121  1.0
  Er  Er14  1  0.202  0.599  0.879  1.0
  Er  Er15  1  0.677  0.798  0.397  1.0
  S  S16  1  0.745  0.499  0.114  1.0
  S  S17  1  0.175  0.289  0.254  1.0
  S  S18  1  0.386  0.632  0.886  1.0
  S  S19  1  0.364  0.751  0.746  1.0
  S  S20  1  0.005  0.618  0.254  1.0
  S  S21  1  0.036  0.921  0.746  1.0
  S  S22  1  0.406  0.153  0.094  1.0
  S  S23  1  0.714  0.961  0.386  1.0
  S  S24  1  0.847  0.941  0.252  1.0
  S  S25  1  0.059  0.311  0.906  1.0
  S  S26  1  0.575  0.329  0.614  1.0
  S  S27  1  0.039  0.425  0.754  1.0
  S  S28  1  0.671  0.286  0.246  1.0
  S  S29  1  0.689  0.594  0.748  1.0
  S  S30  1  0.079  0.825  0.114  1.0
  S  S31  1  0.382  0.636  0.386  1.0
  S  S32  1  0.501  0.614  0.246  1.0
  S  S33  1  0.711  0.964  0.886  1.0
  S  S34  1  0.249  0.995  0.614  1.0
  S  S35  1  0.691  0.097  0.752  1.0
  S  S36  1  0.344  0.939  0.248  1.0
  S  S37  1  0.368  0.255  0.754  1.0
  S  S38  1  0.061  0.309  0.406  1.0
  S  S39  1  0.903  0.656  0.594  1.0
[/CIF]
.
The structure described by Er2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. In the third Er site, Er(3) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Er(3), two equivalent Er(2), and three equivalent Er(1) atoms to form distorted SEr6 octahedra that share corners with three equivalent S(1)Er6 octahedra, corners with seven equivalent S(3)Er5 square pyramids, corners with five equivalent S(2)Er5 trigonal bipyramids, edges with two equivalent S(1)Er6 octahedra,  an edgeedge with one S(3)Er5 square pyramid, edges with three equivalent S(2)Er5 trigonal bipyramids, faces with two equivalent S(1)Er6 octahedra, faces with two equivalent S(3)Er5 square pyramids, and  a faceface with one S(2)Er5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-49°. In the second S site, S(2) is bonded to one Er(2), two equivalent Er(1), and two equivalent Er(3) atoms to form distorted SEr5 trigonal bipyramids that share corners with five equivalent S(1)Er6 octahedra, corners with four equivalent S(3)Er5 square pyramids, corners with four equivalent S(2)Er5 trigonal bipyramids, edges with three equivalent S(1)Er6 octahedra, edges with four equivalent S(3)Er5 square pyramids,  an edgeedge with one S(2)Er5 trigonal bipyramid,  a faceface with one S(1)Er6 octahedra, and  a faceface with one S(2)Er5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-49°. In the third S site, S(3) is bonded to one Er(2), one Er(3), and three equivalent Er(1) atoms to form distorted SEr5 square pyramids that share corners with seven equivalent S(1)Er6 octahedra, corners with five equivalent S(3)Er5 square pyramids, corners with four equivalent S(2)Er5 trigonal bipyramids,  an edgeedge with one S(1)Er6 octahedra, edges with four equivalent S(2)Er5 trigonal bipyramids, faces with two equivalent S(1)Er6 octahedra, and  a faceface with one S(3)Er5 square pyramid. The corner-sharing octahedral tilt angles range from 14-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.654
_cell_length_b   13.654
_cell_length_c   13.654
_cell_angle_alpha   144.834
_cell_angle_beta   144.834
_cell_angle_gamma   50.583
_symmetry_Int_Tables_number   1
_cell_volume   840.226
_cell_formula_units_Z   8
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  0.401  0.280  0.603  1.0
  Er  Er1  1  0.083  0.583  0.500  1.0
  Er  Er2  1  0.375  0.007  0.132  1.0
  Er  Er3  1  0.667  0.667  0.000  1.0
  Er  Er4  1  0.073  0.970  0.621  1.0
  Er  Er5  1  0.349  0.452  0.379  1.0
  Er  Er6  1  0.875  0.243  0.868  1.0
  Er  Er7  1  0.030  0.651  0.103  1.0
  Er  Er8  1  0.757  0.625  0.632  1.0
  Er  Er9  1  0.333  0.333  0.000  1.0
  Er  Er10  1  0.548  0.927  0.897  1.0
  Er  Er11  1  0.993  0.125  0.368  1.0
  Er  Er12  1  0.417  0.917  0.500  1.0
  Er  Er13  1  0.720  0.323  0.121  1.0
  Er  Er14  1  0.202  0.599  0.879  1.0
  Er  Er15  1  0.677  0.798  0.397  1.0
  S  S16  1  0.745  0.499  0.114  1.0
  S  S17  1  0.175  0.289  0.254  1.0
  S  S18  1  0.386  0.632  0.886  1.0
  S  S19  1  0.364  0.751  0.746  1.0
  S  S20  1  0.005  0.618  0.254  1.0
  S  S21  1  0.036  0.921  0.746  1.0
  S  S22  1  0.406  0.153  0.094  1.0
  S  S23  1  0.714  0.961  0.386  1.0
  S  S24  1  0.847  0.941  0.252  1.0
  S  S25  1  0.059  0.311  0.906  1.0
  S  S26  1  0.575  0.329  0.614  1.0
  S  S27  1  0.039  0.425  0.754  1.0
  S  S28  1  0.671  0.286  0.246  1.0
  S  S29  1  0.689  0.594  0.748  1.0
  S  S30  1  0.079  0.825  0.114  1.0
  S  S31  1  0.382  0.636  0.386  1.0
  S  S32  1  0.501  0.614  0.246  1.0
  S  S33  1  0.711  0.964  0.886  1.0
  S  S34  1  0.249  0.995  0.614  1.0
  S  S35  1  0.691  0.097  0.752  1.0
  S  S36  1  0.344  0.939  0.248  1.0
  S  S37  1  0.368  0.255  0.754  1.0
  S  S38  1  0.061  0.309  0.406  1.0
  S  S39  1  0.903  0.656  0.594  1.0
[/CIF]
.