The material structure described by Sm2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing SmS8 hexagonal bipyramids. In the second Sm site, Sm(2) is bonded to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form a mixture of distorted corner, edge, and face-sharing SmS8 hexagonal bipyramids. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to two equivalent S(2), 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 Sm(2), two equivalent Sm(1), and three equivalent Sm(3) atoms to form distorted SSm6 octahedra that share corners with three equivalent S(1)Sm6 octahedra, corners with seven equivalent S(3)Sm5 square pyramids, corners with five equivalent S(2)Sm5 trigonal bipyramids, edges with two equivalent S(1)Sm6 octahedra,  an edgeedge with one S(3)Sm5 square pyramid, edges with three equivalent S(2)Sm5 trigonal bipyramids, faces with two equivalent S(1)Sm6 octahedra, faces with two equivalent S(3)Sm5 square pyramids, and  a faceface with one S(2)Sm5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-49°. In the second S site, S(2) is bonded to one Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms to form SSm5 trigonal bipyramids that share corners with five equivalent S(1)Sm6 octahedra, corners with four equivalent S(3)Sm5 square pyramids, corners with four equivalent S(2)Sm5 trigonal bipyramids, edges with three equivalent S(1)Sm6 octahedra, edges with four equivalent S(3)Sm5 square pyramids,  an edgeedge with one S(2)Sm5 trigonal bipyramid,  a faceface with one S(1)Sm6 octahedra, and  a faceface with one S(2)Sm5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-50°. In the third S site, S(3) is bonded to one Sm(1), one Sm(2), and three equivalent Sm(3) atoms to form distorted SSm5 square pyramids that share corners with seven equivalent S(1)Sm6 octahedra, corners with five equivalent S(3)Sm5 square pyramids, corners with four equivalent S(2)Sm5 trigonal bipyramids,  an edgeedge with one S(1)Sm6 octahedra, edges with four equivalent S(2)Sm5 trigonal bipyramids, faces with two equivalent S(1)Sm6 octahedra, and  a faceface with one S(3)Sm5 square pyramid. The corner-sharing octahedral tilt angles range from 12-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.048
_cell_length_b   14.048
_cell_length_c   14.048
_cell_angle_alpha   144.809
_cell_angle_beta   144.809
_cell_angle_gamma   50.620
_symmetry_Int_Tables_number   1
_cell_volume   916.070
_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
  Sm  Sm0  1  0.416  0.916  0.500  1.0
  Sm  Sm1  1  0.995  0.625  0.870  1.0
  Sm  Sm2  1  0.334  0.334  0.000  1.0
  Sm  Sm3  1  0.031  0.927  0.379  1.0
  Sm  Sm4  1  0.547  0.652  0.621  1.0
  Sm  Sm5  1  0.755  0.125  0.130  1.0
  Sm  Sm6  1  0.348  0.969  0.896  1.0
  Sm  Sm7  1  0.375  0.245  0.370  1.0
  Sm  Sm8  1  0.666  0.666  0.000  1.0
  Sm  Sm9  1  0.875  0.005  0.630  1.0
  Sm  Sm10  1  0.073  0.453  0.104  1.0
  Sm  Sm11  1  0.084  0.584  0.500  1.0
  Sm  Sm12  1  0.677  0.281  0.879  1.0
  Sm  Sm13  1  0.719  0.598  0.396  1.0
  Sm  Sm14  1  0.203  0.323  0.604  1.0
  Sm  Sm15  1  0.402  0.797  0.121  1.0
  S  S16  1  0.504  0.257  0.894  1.0
  S  S17  1  0.713  0.822  0.745  1.0
  S  S18  1  0.363  0.610  0.106  1.0
  S  S19  1  0.246  0.640  0.253  1.0
  S  S20  1  0.387  0.993  0.747  1.0
  S  S21  1  0.673  0.428  0.391  1.0
  S  S22  1  0.077  0.968  0.255  1.0
  S  S23  1  0.847  0.596  0.910  1.0
  S  S24  1  0.037  0.282  0.609  1.0
  S  S25  1  0.063  0.153  0.749  1.0
  S  S26  1  0.686  0.937  0.090  1.0
  S  S27  1  0.572  0.963  0.245  1.0
  S  S28  1  0.718  0.327  0.755  1.0
  S  S29  1  0.404  0.314  0.251  1.0
  S  S30  1  0.007  0.754  0.394  1.0
  S  S31  1  0.178  0.923  0.891  1.0
  S  S32  1  0.360  0.613  0.606  1.0
  S  S33  1  0.390  0.496  0.753  1.0
  S  S34  1  0.032  0.287  0.109  1.0
  S  S35  1  0.903  0.313  0.249  1.0
  S  S36  1  0.064  0.654  0.751  1.0
  S  S37  1  0.743  0.637  0.247  1.0
  S  S38  1  0.346  0.097  0.410  1.0
  S  S39  1  0.687  0.936  0.590  1.0
[/CIF]
.
The material structure described by Sm2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing SmS8 hexagonal bipyramids. In the second Sm site, Sm(2) is bonded to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form a mixture of distorted corner, edge, and face-sharing SmS8 hexagonal bipyramids. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to two equivalent S(2), 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 Sm(2), two equivalent Sm(1), and three equivalent Sm(3) atoms to form distorted SSm6 octahedra that share corners with three equivalent S(1)Sm6 octahedra, corners with seven equivalent S(3)Sm5 square pyramids, corners with five equivalent S(2)Sm5 trigonal bipyramids, edges with two equivalent S(1)Sm6 octahedra,  an edgeedge with one S(3)Sm5 square pyramid, edges with three equivalent S(2)Sm5 trigonal bipyramids, faces with two equivalent S(1)Sm6 octahedra, faces with two equivalent S(3)Sm5 square pyramids, and  a faceface with one S(2)Sm5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-49°. In the second S site, S(2) is bonded to one Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms to form SSm5 trigonal bipyramids that share corners with five equivalent S(1)Sm6 octahedra, corners with four equivalent S(3)Sm5 square pyramids, corners with four equivalent S(2)Sm5 trigonal bipyramids, edges with three equivalent S(1)Sm6 octahedra, edges with four equivalent S(3)Sm5 square pyramids,  an edgeedge with one S(2)Sm5 trigonal bipyramid,  a faceface with one S(1)Sm6 octahedra, and  a faceface with one S(2)Sm5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-50°. In the third S site, S(3) is bonded to one Sm(1), one Sm(2), and three equivalent Sm(3) atoms to form distorted SSm5 square pyramids that share corners with seven equivalent S(1)Sm6 octahedra, corners with five equivalent S(3)Sm5 square pyramids, corners with four equivalent S(2)Sm5 trigonal bipyramids,  an edgeedge with one S(1)Sm6 octahedra, edges with four equivalent S(2)Sm5 trigonal bipyramids, faces with two equivalent S(1)Sm6 octahedra, and  a faceface with one S(3)Sm5 square pyramid. The corner-sharing octahedral tilt angles range from 12-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.048
_cell_length_b   14.048
_cell_length_c   14.048
_cell_angle_alpha   144.809
_cell_angle_beta   144.809
_cell_angle_gamma   50.620
_symmetry_Int_Tables_number   1
_cell_volume   916.070
_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
  Sm  Sm0  1  0.416  0.916  0.500  1.0
  Sm  Sm1  1  0.995  0.625  0.870  1.0
  Sm  Sm2  1  0.334  0.334  0.000  1.0
  Sm  Sm3  1  0.031  0.927  0.379  1.0
  Sm  Sm4  1  0.547  0.652  0.621  1.0
  Sm  Sm5  1  0.755  0.125  0.130  1.0
  Sm  Sm6  1  0.348  0.969  0.896  1.0
  Sm  Sm7  1  0.375  0.245  0.370  1.0
  Sm  Sm8  1  0.666  0.666  0.000  1.0
  Sm  Sm9  1  0.875  0.005  0.630  1.0
  Sm  Sm10  1  0.073  0.453  0.104  1.0
  Sm  Sm11  1  0.084  0.584  0.500  1.0
  Sm  Sm12  1  0.677  0.281  0.879  1.0
  Sm  Sm13  1  0.719  0.598  0.396  1.0
  Sm  Sm14  1  0.203  0.323  0.604  1.0
  Sm  Sm15  1  0.402  0.797  0.121  1.0
  S  S16  1  0.504  0.257  0.894  1.0
  S  S17  1  0.713  0.822  0.745  1.0
  S  S18  1  0.363  0.610  0.106  1.0
  S  S19  1  0.246  0.640  0.253  1.0
  S  S20  1  0.387  0.993  0.747  1.0
  S  S21  1  0.673  0.428  0.391  1.0
  S  S22  1  0.077  0.968  0.255  1.0
  S  S23  1  0.847  0.596  0.910  1.0
  S  S24  1  0.037  0.282  0.609  1.0
  S  S25  1  0.063  0.153  0.749  1.0
  S  S26  1  0.686  0.937  0.090  1.0
  S  S27  1  0.572  0.963  0.245  1.0
  S  S28  1  0.718  0.327  0.755  1.0
  S  S29  1  0.404  0.314  0.251  1.0
  S  S30  1  0.007  0.754  0.394  1.0
  S  S31  1  0.178  0.923  0.891  1.0
  S  S32  1  0.360  0.613  0.606  1.0
  S  S33  1  0.390  0.496  0.753  1.0
  S  S34  1  0.032  0.287  0.109  1.0
  S  S35  1  0.903  0.313  0.249  1.0
  S  S36  1  0.064  0.654  0.751  1.0
  S  S37  1  0.743  0.637  0.247  1.0
  S  S38  1  0.346  0.097  0.410  1.0
  S  S39  1  0.687  0.936  0.590  1.0
[/CIF]
.