The compound described by Nd4N2Se3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 2-coordinate geometry to two equivalent N(1), one Se(1), and four equivalent Se(2) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent Se(1), and two equivalent Se(2) atoms. N(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form NNd4 tetrahedra that share corners with two equivalent Se(1)Nd6 octahedra, corners with six equivalent Se(2)Nd6 octahedra, corners with two equivalent N(1)Nd4 tetrahedra, edges with two equivalent Se(1)Nd6 octahedra, edges with three equivalent Se(2)Nd6 octahedra, and  an edgeedge with one N(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-81°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Nd(1) and four equivalent Nd(2) atoms to form SeNd6 octahedra that share corners with ten equivalent Se(2)Nd6 octahedra, corners with four equivalent N(1)Nd4 tetrahedra, edges with two equivalent Se(1)Nd6 octahedra, edges with four equivalent N(1)Nd4 tetrahedra, and faces with two equivalent Se(2)Nd6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. In the second Se site, Se(2) is bonded to two equivalent Nd(2) and four equivalent Nd(1) atoms to form distorted SeNd6 octahedra that share corners with two equivalent Se(2)Nd6 octahedra, corners with five equivalent Se(1)Nd6 octahedra, corners with six equivalent N(1)Nd4 tetrahedra, edges with six equivalent Se(2)Nd6 octahedra, edges with three equivalent N(1)Nd4 tetrahedra, and  a faceface with one Se(1)Nd6 octahedra. The corner-sharing octahedral tilt angles range from 19-63°. is represented by the CIF file [CIF]
data_Nd4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   8.323
_cell_length_c   8.323
_cell_angle_alpha   75.665
_cell_angle_beta   89.848
_cell_angle_gamma   89.848
_symmetry_Int_Tables_number   1
_cell_volume   434.424
_cell_formula_units_Z   2
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  0.970  0.557  0.190  1.0
  Nd  Nd1  1  0.530  0.810  0.443  1.0
  Nd  Nd2  1  0.030  0.443  0.810  1.0
  Nd  Nd3  1  0.470  0.190  0.557  1.0
  Nd  Nd4  1  0.928  0.914  0.755  1.0
  Nd  Nd5  1  0.572  0.245  0.086  1.0
  Nd  Nd6  1  0.072  0.086  0.245  1.0
  Nd  Nd7  1  0.428  0.755  0.914  1.0
  Se  Se8  1  0.750  0.904  0.096  1.0
  Se  Se9  1  0.250  0.096  0.904  1.0
  Se  Se10  1  0.965  0.254  0.516  1.0
  Se  Se11  1  0.535  0.484  0.746  1.0
  Se  Se12  1  0.035  0.746  0.484  1.0
  Se  Se13  1  0.465  0.516  0.254  1.0
  N  N14  1  0.915  0.329  0.082  1.0
  N  N15  1  0.585  0.918  0.671  1.0
  N  N16  1  0.085  0.671  0.918  1.0
  N  N17  1  0.415  0.082  0.329  1.0
[/CIF]
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The compound described by Nd4N2Se3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 2-coordinate geometry to two equivalent N(1), one Se(1), and four equivalent Se(2) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent Se(1), and two equivalent Se(2) atoms. N(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form NNd4 tetrahedra that share corners with two equivalent Se(1)Nd6 octahedra, corners with six equivalent Se(2)Nd6 octahedra, corners with two equivalent N(1)Nd4 tetrahedra, edges with two equivalent Se(1)Nd6 octahedra, edges with three equivalent Se(2)Nd6 octahedra, and  an edgeedge with one N(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-81°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Nd(1) and four equivalent Nd(2) atoms to form SeNd6 octahedra that share corners with ten equivalent Se(2)Nd6 octahedra, corners with four equivalent N(1)Nd4 tetrahedra, edges with two equivalent Se(1)Nd6 octahedra, edges with four equivalent N(1)Nd4 tetrahedra, and faces with two equivalent Se(2)Nd6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. In the second Se site, Se(2) is bonded to two equivalent Nd(2) and four equivalent Nd(1) atoms to form distorted SeNd6 octahedra that share corners with two equivalent Se(2)Nd6 octahedra, corners with five equivalent Se(1)Nd6 octahedra, corners with six equivalent N(1)Nd4 tetrahedra, edges with six equivalent Se(2)Nd6 octahedra, edges with three equivalent N(1)Nd4 tetrahedra, and  a faceface with one Se(1)Nd6 octahedra. The corner-sharing octahedral tilt angles range from 19-63°. is represented by the CIF file [CIF]
data_Nd4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   8.323
_cell_length_c   8.323
_cell_angle_alpha   75.665
_cell_angle_beta   89.848
_cell_angle_gamma   89.848
_symmetry_Int_Tables_number   1
_cell_volume   434.424
_cell_formula_units_Z   2
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  0.970  0.557  0.190  1.0
  Nd  Nd1  1  0.530  0.810  0.443  1.0
  Nd  Nd2  1  0.030  0.443  0.810  1.0
  Nd  Nd3  1  0.470  0.190  0.557  1.0
  Nd  Nd4  1  0.928  0.914  0.755  1.0
  Nd  Nd5  1  0.572  0.245  0.086  1.0
  Nd  Nd6  1  0.072  0.086  0.245  1.0
  Nd  Nd7  1  0.428  0.755  0.914  1.0
  Se  Se8  1  0.750  0.904  0.096  1.0
  Se  Se9  1  0.250  0.096  0.904  1.0
  Se  Se10  1  0.965  0.254  0.516  1.0
  Se  Se11  1  0.535  0.484  0.746  1.0
  Se  Se12  1  0.035  0.746  0.484  1.0
  Se  Se13  1  0.465  0.516  0.254  1.0
  N  N14  1  0.915  0.329  0.082  1.0
  N  N15  1  0.585  0.918  0.671  1.0
  N  N16  1  0.085  0.671  0.918  1.0
  N  N17  1  0.415  0.082  0.329  1.0
[/CIF]
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