The material described by Nd2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. In the third Nd site, Nd(3) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form distorted edge-sharing NdS8 hexagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Nd(2), two equivalent Nd(1), and two equivalent Nd(3) atoms to form SNd5 trigonal bipyramids that share corners with five equivalent S(2)Nd6 octahedra, corners with four equivalent S(3)Nd5 square pyramids, corners with four equivalent S(1)Nd5 trigonal bipyramids, edges with three equivalent S(2)Nd6 octahedra, edges with four equivalent S(3)Nd5 square pyramids,  an edgeedge with one S(1)Nd5 trigonal bipyramid,  a faceface with one S(2)Nd6 octahedra, and  a faceface with one S(1)Nd5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-50°. In the second S site, S(2) is bonded to one Nd(3), two equivalent Nd(2), and three equivalent Nd(1) atoms to form distorted SNd6 octahedra that share corners with three equivalent S(2)Nd6 octahedra, corners with seven equivalent S(3)Nd5 square pyramids, corners with five equivalent S(1)Nd5 trigonal bipyramids, edges with two equivalent S(2)Nd6 octahedra,  an edgeedge with one S(3)Nd5 square pyramid, edges with three equivalent S(1)Nd5 trigonal bipyramids, faces with two equivalent S(2)Nd6 octahedra, faces with two equivalent S(3)Nd5 square pyramids, and  a faceface with one S(1)Nd5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-48°. In the third S site, S(3) is bonded to one Nd(2), one Nd(3), and three equivalent Nd(1) atoms to form distorted SNd5 square pyramids that share corners with seven equivalent S(2)Nd6 octahedra, corners with five equivalent S(3)Nd5 square pyramids, corners with four equivalent S(1)Nd5 trigonal bipyramids,  an edgeedge with one S(2)Nd6 octahedra, edges with four equivalent S(1)Nd5 trigonal bipyramids, faces with two equivalent S(2)Nd6 octahedra, and  a faceface with one S(3)Nd5 square pyramid. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.325
_cell_length_b   8.603
_cell_length_c   8.603
_cell_angle_alpha   89.999
_cell_angle_beta   54.687
_cell_angle_gamma   54.687
_symmetry_Int_Tables_number   1
_cell_volume   951.660
_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
  Nd  Nd0  1  0.994  0.397  0.249  1.0
  Nd  Nd1  1  0.086  0.621  0.371  1.0
  Nd  Nd2  1  0.167  0.250  0.630  1.0
  Nd  Nd3  1  0.247  0.879  0.129  1.0
  Nd  Nd4  1  0.339  0.381  0.251  1.0
  Nd  Nd5  1  0.339  0.103  0.733  1.0
  Nd  Nd6  1  0.167  0.750  0.870  1.0
  Nd  Nd7  1  0.494  0.267  0.619  1.0
  Nd  Nd8  1  0.667  0.370  0.250  1.0
  Nd  Nd9  1  0.586  0.871  0.121  1.0
  Nd  Nd10  1  0.494  0.749  0.897  1.0
  Nd  Nd11  1  0.667  0.130  0.750  1.0
  Nd  Nd12  1  0.747  0.629  0.379  1.0
  Nd  Nd13  1  0.839  0.233  0.603  1.0
  Nd  Nd14  1  0.994  0.119  0.767  1.0
  Nd  Nd15  1  0.839  0.751  0.881  1.0
  S  S16  1  0.127  0.486  0.991  1.0
  S  S17  1  0.050  0.353  0.495  1.0
  S  S18  1  0.284  0.147  0.145  1.0
  S  S19  1  0.050  0.998  0.355  1.0
  S  S20  1  0.284  0.502  0.005  1.0
  S  S21  1  0.127  0.631  0.626  1.0
  S  S22  1  0.206  0.869  0.509  1.0
  S  S23  1  0.450  0.496  0.996  1.0
  S  S24  1  0.384  0.345  0.505  1.0
  S  S25  1  0.206  0.014  0.874  1.0
  S  S26  1  0.384  0.004  0.345  1.0
  S  S27  1  0.627  0.126  0.131  1.0
  S  S28  1  0.627  0.491  0.986  1.0
  S  S29  1  0.450  0.655  0.655  1.0
  S  S30  1  0.550  0.855  0.498  1.0
  S  S31  1  0.784  0.505  0.002  1.0
  S  S32  1  0.706  0.374  0.514  1.0
  S  S33  1  0.550  0.995  0.853  1.0
  S  S34  1  0.950  0.155  0.155  1.0
  S  S35  1  0.706  0.009  0.369  1.0
  S  S36  1  0.950  0.496  0.996  1.0
  S  S37  1  0.784  0.645  0.647  1.0
  S  S38  1  0.884  0.845  0.504  1.0
  S  S39  1  0.884  0.005  0.845  1.0
[/CIF]
.
The material described by Nd2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. In the third Nd site, Nd(3) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form distorted edge-sharing NdS8 hexagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Nd(2), two equivalent Nd(1), and two equivalent Nd(3) atoms to form SNd5 trigonal bipyramids that share corners with five equivalent S(2)Nd6 octahedra, corners with four equivalent S(3)Nd5 square pyramids, corners with four equivalent S(1)Nd5 trigonal bipyramids, edges with three equivalent S(2)Nd6 octahedra, edges with four equivalent S(3)Nd5 square pyramids,  an edgeedge with one S(1)Nd5 trigonal bipyramid,  a faceface with one S(2)Nd6 octahedra, and  a faceface with one S(1)Nd5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-50°. In the second S site, S(2) is bonded to one Nd(3), two equivalent Nd(2), and three equivalent Nd(1) atoms to form distorted SNd6 octahedra that share corners with three equivalent S(2)Nd6 octahedra, corners with seven equivalent S(3)Nd5 square pyramids, corners with five equivalent S(1)Nd5 trigonal bipyramids, edges with two equivalent S(2)Nd6 octahedra,  an edgeedge with one S(3)Nd5 square pyramid, edges with three equivalent S(1)Nd5 trigonal bipyramids, faces with two equivalent S(2)Nd6 octahedra, faces with two equivalent S(3)Nd5 square pyramids, and  a faceface with one S(1)Nd5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-48°. In the third S site, S(3) is bonded to one Nd(2), one Nd(3), and three equivalent Nd(1) atoms to form distorted SNd5 square pyramids that share corners with seven equivalent S(2)Nd6 octahedra, corners with five equivalent S(3)Nd5 square pyramids, corners with four equivalent S(1)Nd5 trigonal bipyramids,  an edgeedge with one S(2)Nd6 octahedra, edges with four equivalent S(1)Nd5 trigonal bipyramids, faces with two equivalent S(2)Nd6 octahedra, and  a faceface with one S(3)Nd5 square pyramid. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.325
_cell_length_b   8.603
_cell_length_c   8.603
_cell_angle_alpha   89.999
_cell_angle_beta   54.687
_cell_angle_gamma   54.687
_symmetry_Int_Tables_number   1
_cell_volume   951.660
_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
  Nd  Nd0  1  0.994  0.397  0.249  1.0
  Nd  Nd1  1  0.086  0.621  0.371  1.0
  Nd  Nd2  1  0.167  0.250  0.630  1.0
  Nd  Nd3  1  0.247  0.879  0.129  1.0
  Nd  Nd4  1  0.339  0.381  0.251  1.0
  Nd  Nd5  1  0.339  0.103  0.733  1.0
  Nd  Nd6  1  0.167  0.750  0.870  1.0
  Nd  Nd7  1  0.494  0.267  0.619  1.0
  Nd  Nd8  1  0.667  0.370  0.250  1.0
  Nd  Nd9  1  0.586  0.871  0.121  1.0
  Nd  Nd10  1  0.494  0.749  0.897  1.0
  Nd  Nd11  1  0.667  0.130  0.750  1.0
  Nd  Nd12  1  0.747  0.629  0.379  1.0
  Nd  Nd13  1  0.839  0.233  0.603  1.0
  Nd  Nd14  1  0.994  0.119  0.767  1.0
  Nd  Nd15  1  0.839  0.751  0.881  1.0
  S  S16  1  0.127  0.486  0.991  1.0
  S  S17  1  0.050  0.353  0.495  1.0
  S  S18  1  0.284  0.147  0.145  1.0
  S  S19  1  0.050  0.998  0.355  1.0
  S  S20  1  0.284  0.502  0.005  1.0
  S  S21  1  0.127  0.631  0.626  1.0
  S  S22  1  0.206  0.869  0.509  1.0
  S  S23  1  0.450  0.496  0.996  1.0
  S  S24  1  0.384  0.345  0.505  1.0
  S  S25  1  0.206  0.014  0.874  1.0
  S  S26  1  0.384  0.004  0.345  1.0
  S  S27  1  0.627  0.126  0.131  1.0
  S  S28  1  0.627  0.491  0.986  1.0
  S  S29  1  0.450  0.655  0.655  1.0
  S  S30  1  0.550  0.855  0.498  1.0
  S  S31  1  0.784  0.505  0.002  1.0
  S  S32  1  0.706  0.374  0.514  1.0
  S  S33  1  0.550  0.995  0.853  1.0
  S  S34  1  0.950  0.155  0.155  1.0
  S  S35  1  0.706  0.009  0.369  1.0
  S  S36  1  0.950  0.496  0.996  1.0
  S  S37  1  0.784  0.645  0.647  1.0
  S  S38  1  0.884  0.845  0.504  1.0
  S  S39  1  0.884  0.005  0.845  1.0
[/CIF]
.