The crystal structure described by Nd3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. In the third Nd site, Nd(3) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted edge-sharing NdS5N octahedra. N(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form NNd4 tetrahedra that share corners with three equivalent S(2)Nd6 octahedra, corners with two equivalent S(3)Nd5 square pyramids, corners with two equivalent N(1)Nd4 tetrahedra, edges with two equivalent S(2)Nd6 octahedra, and edges with three equivalent S(3)Nd5 square pyramids. The corner-sharing octahedral tilt angles range from 10-41°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), and two equivalent Nd(3) atoms. In the second S site, S(2) is bonded to one Nd(2), two equivalent Nd(1), and three equivalent Nd(3) atoms to form distorted SNd6 octahedra that share corners with five equivalent S(3)Nd5 square pyramids, corners with three equivalent N(1)Nd4 tetrahedra, edges with four equivalent S(2)Nd6 octahedra,  an edgeedge with one S(3)Nd5 square pyramid, and edges with two equivalent N(1)Nd4 tetrahedra. In the third S site, S(3) is bonded to two equivalent Nd(1) and three equivalent Nd(2) atoms to form SNd5 square pyramids that share corners with five equivalent S(2)Nd6 octahedra, corners with two equivalent N(1)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 octahedra, edges with four equivalent S(3)Nd5 square pyramids, and edges with three equivalent N(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   12.279
_cell_length_c   13.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   650.266
_cell_formula_units_Z   4
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  0.750  0.781  0.865  1.0
  Nd  Nd1  1  0.750  0.957  0.148  1.0
  Nd  Nd2  1  0.250  0.043  0.852  1.0
  Nd  Nd3  1  0.250  0.219  0.135  1.0
  Nd  Nd4  1  0.250  0.579  0.129  1.0
  Nd  Nd5  1  0.250  0.543  0.648  1.0
  Nd  Nd6  1  0.750  0.281  0.635  1.0
  Nd  Nd7  1  0.250  0.719  0.365  1.0
  Nd  Nd8  1  0.750  0.421  0.871  1.0
  Nd  Nd9  1  0.250  0.079  0.371  1.0
  Nd  Nd10  1  0.750  0.457  0.352  1.0
  Nd  Nd11  1  0.750  0.921  0.629  1.0
  S  S12  1  0.750  0.728  0.196  1.0
  S  S13  1  0.250  0.772  0.696  1.0
  S  S14  1  0.750  0.228  0.304  1.0
  S  S15  1  0.750  0.415  0.106  1.0
  S  S16  1  0.750  0.637  0.495  1.0
  S  S17  1  0.750  0.137  0.005  1.0
  S  S18  1  0.250  0.363  0.505  1.0
  S  S19  1  0.250  0.085  0.606  1.0
  S  S20  1  0.750  0.915  0.394  1.0
  S  S21  1  0.250  0.863  0.995  1.0
  S  S22  1  0.250  0.272  0.804  1.0
  S  S23  1  0.250  0.585  0.894  1.0
  N  N24  1  0.250  0.544  0.298  1.0
  N  N25  1  0.250  0.044  0.202  1.0
  N  N26  1  0.750  0.956  0.798  1.0
  N  N27  1  0.750  0.456  0.702  1.0
[/CIF]
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The crystal structure described by Nd3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. In the third Nd site, Nd(3) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted edge-sharing NdS5N octahedra. N(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form NNd4 tetrahedra that share corners with three equivalent S(2)Nd6 octahedra, corners with two equivalent S(3)Nd5 square pyramids, corners with two equivalent N(1)Nd4 tetrahedra, edges with two equivalent S(2)Nd6 octahedra, and edges with three equivalent S(3)Nd5 square pyramids. The corner-sharing octahedral tilt angles range from 10-41°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), and two equivalent Nd(3) atoms. In the second S site, S(2) is bonded to one Nd(2), two equivalent Nd(1), and three equivalent Nd(3) atoms to form distorted SNd6 octahedra that share corners with five equivalent S(3)Nd5 square pyramids, corners with three equivalent N(1)Nd4 tetrahedra, edges with four equivalent S(2)Nd6 octahedra,  an edgeedge with one S(3)Nd5 square pyramid, and edges with two equivalent N(1)Nd4 tetrahedra. In the third S site, S(3) is bonded to two equivalent Nd(1) and three equivalent Nd(2) atoms to form SNd5 square pyramids that share corners with five equivalent S(2)Nd6 octahedra, corners with two equivalent N(1)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 octahedra, edges with four equivalent S(3)Nd5 square pyramids, and edges with three equivalent N(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   12.279
_cell_length_c   13.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   650.266
_cell_formula_units_Z   4
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  0.750  0.781  0.865  1.0
  Nd  Nd1  1  0.750  0.957  0.148  1.0
  Nd  Nd2  1  0.250  0.043  0.852  1.0
  Nd  Nd3  1  0.250  0.219  0.135  1.0
  Nd  Nd4  1  0.250  0.579  0.129  1.0
  Nd  Nd5  1  0.250  0.543  0.648  1.0
  Nd  Nd6  1  0.750  0.281  0.635  1.0
  Nd  Nd7  1  0.250  0.719  0.365  1.0
  Nd  Nd8  1  0.750  0.421  0.871  1.0
  Nd  Nd9  1  0.250  0.079  0.371  1.0
  Nd  Nd10  1  0.750  0.457  0.352  1.0
  Nd  Nd11  1  0.750  0.921  0.629  1.0
  S  S12  1  0.750  0.728  0.196  1.0
  S  S13  1  0.250  0.772  0.696  1.0
  S  S14  1  0.750  0.228  0.304  1.0
  S  S15  1  0.750  0.415  0.106  1.0
  S  S16  1  0.750  0.637  0.495  1.0
  S  S17  1  0.750  0.137  0.005  1.0
  S  S18  1  0.250  0.363  0.505  1.0
  S  S19  1  0.250  0.085  0.606  1.0
  S  S20  1  0.750  0.915  0.394  1.0
  S  S21  1  0.250  0.863  0.995  1.0
  S  S22  1  0.250  0.272  0.804  1.0
  S  S23  1  0.250  0.585  0.894  1.0
  N  N24  1  0.250  0.544  0.298  1.0
  N  N25  1  0.250  0.044  0.202  1.0
  N  N26  1  0.750  0.956  0.798  1.0
  N  N27  1  0.750  0.456  0.702  1.0
[/CIF]
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