The compound described by Nd3NSe3 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 Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Nd site, Nd(2) is bonded to one N(1), two equivalent Se(1), and three equivalent Se(2) atoms to form distorted edge-sharing NdSe5N octahedra. In the third Nd site, Nd(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one Se(1), one Se(2), and three equivalent Se(3) atoms. N(1) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form NNd4 tetrahedra that share corners with three equivalent Se(2)Nd6 octahedra, corners with two equivalent Se(3)Nd5 square pyramids, corners with two equivalent N(1)Nd4 tetrahedra, edges with two equivalent Se(2)Nd6 octahedra, and edges with three equivalent Se(3)Nd5 square pyramids. The corner-sharing octahedral tilt angles range from 5-40°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Nd(3), two equivalent Nd(1), and two equivalent Nd(2) atoms. In the second Se site, Se(2) is bonded to one Nd(3), two equivalent Nd(1), and three equivalent Nd(2) atoms to form distorted SeNd6 octahedra that share corners with five equivalent Se(3)Nd5 square pyramids, corners with three equivalent N(1)Nd4 tetrahedra, edges with four equivalent Se(2)Nd6 octahedra,  an edgeedge with one Se(3)Nd5 square pyramid, and edges with two equivalent N(1)Nd4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Nd(1) and three equivalent Nd(3) atoms to form SeNd5 square pyramids that share corners with five equivalent Se(2)Nd6 octahedra, corners with two equivalent N(1)Nd4 tetrahedra,  an edgeedge with one Se(2)Nd6 octahedra, edges with four equivalent Se(3)Nd5 square pyramids, and edges with three equivalent N(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-55°. is represented by the CIF file [CIF]
data_Nd3Se3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.126
_cell_length_b   12.873
_cell_length_c   13.521
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   718.178
_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  0.250  0.710  0.862  1.0
  Nd  Nd1  1  0.750  0.290  0.138  1.0
  Nd  Nd2  1  0.750  0.790  0.362  1.0
  Nd  Nd3  1  0.250  0.210  0.638  1.0
  Nd  Nd4  1  0.250  0.571  0.632  1.0
  Nd  Nd5  1  0.750  0.429  0.368  1.0
  Nd  Nd6  1  0.750  0.929  0.132  1.0
  Nd  Nd7  1  0.250  0.071  0.868  1.0
  Nd  Nd8  1  0.250  0.541  0.152  1.0
  Nd  Nd9  1  0.750  0.459  0.848  1.0
  Nd  Nd10  1  0.750  0.959  0.652  1.0
  Nd  Nd11  1  0.250  0.041  0.348  1.0
  Se  Se12  1  0.250  0.774  0.190  1.0
  Se  Se13  1  0.750  0.226  0.810  1.0
  Se  Se14  1  0.750  0.726  0.690  1.0
  Se  Se15  1  0.250  0.274  0.310  1.0
  Se  Se16  1  0.250  0.092  0.107  1.0
  Se  Se17  1  0.750  0.908  0.893  1.0
  Se  Se18  1  0.750  0.408  0.607  1.0
  Se  Se19  1  0.250  0.592  0.393  1.0
  Se  Se20  1  0.250  0.868  0.496  1.0
  Se  Se21  1  0.750  0.132  0.504  1.0
  Se  Se22  1  0.750  0.632  0.996  1.0
  Se  Se23  1  0.250  0.368  0.004  1.0
  N  N24  1  0.250  0.542  0.797  1.0
  N  N25  1  0.750  0.458  0.203  1.0
  N  N26  1  0.750  0.958  0.297  1.0
  N  N27  1  0.250  0.042  0.703  1.0
[/CIF]
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The compound described by Nd3NSe3 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 Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Nd site, Nd(2) is bonded to one N(1), two equivalent Se(1), and three equivalent Se(2) atoms to form distorted edge-sharing NdSe5N octahedra. In the third Nd site, Nd(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one Se(1), one Se(2), and three equivalent Se(3) atoms. N(1) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form NNd4 tetrahedra that share corners with three equivalent Se(2)Nd6 octahedra, corners with two equivalent Se(3)Nd5 square pyramids, corners with two equivalent N(1)Nd4 tetrahedra, edges with two equivalent Se(2)Nd6 octahedra, and edges with three equivalent Se(3)Nd5 square pyramids. The corner-sharing octahedral tilt angles range from 5-40°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Nd(3), two equivalent Nd(1), and two equivalent Nd(2) atoms. In the second Se site, Se(2) is bonded to one Nd(3), two equivalent Nd(1), and three equivalent Nd(2) atoms to form distorted SeNd6 octahedra that share corners with five equivalent Se(3)Nd5 square pyramids, corners with three equivalent N(1)Nd4 tetrahedra, edges with four equivalent Se(2)Nd6 octahedra,  an edgeedge with one Se(3)Nd5 square pyramid, and edges with two equivalent N(1)Nd4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Nd(1) and three equivalent Nd(3) atoms to form SeNd5 square pyramids that share corners with five equivalent Se(2)Nd6 octahedra, corners with two equivalent N(1)Nd4 tetrahedra,  an edgeedge with one Se(2)Nd6 octahedra, edges with four equivalent Se(3)Nd5 square pyramids, and edges with three equivalent N(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-55°. is represented by the CIF file [CIF]
data_Nd3Se3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.126
_cell_length_b   12.873
_cell_length_c   13.521
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   718.178
_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  0.250  0.710  0.862  1.0
  Nd  Nd1  1  0.750  0.290  0.138  1.0
  Nd  Nd2  1  0.750  0.790  0.362  1.0
  Nd  Nd3  1  0.250  0.210  0.638  1.0
  Nd  Nd4  1  0.250  0.571  0.632  1.0
  Nd  Nd5  1  0.750  0.429  0.368  1.0
  Nd  Nd6  1  0.750  0.929  0.132  1.0
  Nd  Nd7  1  0.250  0.071  0.868  1.0
  Nd  Nd8  1  0.250  0.541  0.152  1.0
  Nd  Nd9  1  0.750  0.459  0.848  1.0
  Nd  Nd10  1  0.750  0.959  0.652  1.0
  Nd  Nd11  1  0.250  0.041  0.348  1.0
  Se  Se12  1  0.250  0.774  0.190  1.0
  Se  Se13  1  0.750  0.226  0.810  1.0
  Se  Se14  1  0.750  0.726  0.690  1.0
  Se  Se15  1  0.250  0.274  0.310  1.0
  Se  Se16  1  0.250  0.092  0.107  1.0
  Se  Se17  1  0.750  0.908  0.893  1.0
  Se  Se18  1  0.750  0.408  0.607  1.0
  Se  Se19  1  0.250  0.592  0.393  1.0
  Se  Se20  1  0.250  0.868  0.496  1.0
  Se  Se21  1  0.750  0.132  0.504  1.0
  Se  Se22  1  0.750  0.632  0.996  1.0
  Se  Se23  1  0.250  0.368  0.004  1.0
  N  N24  1  0.250  0.542  0.797  1.0
  N  N25  1  0.750  0.458  0.203  1.0
  N  N26  1  0.750  0.958  0.297  1.0
  N  N27  1  0.250  0.042  0.703  1.0
[/CIF]
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