The crystal structure described by Gd3NSe3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one N(1), two equivalent Se(3), and three equivalent Se(2) atoms to form distorted edge-sharing GdSe5N octahedra. In the second Gd site, Gd(2) 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 third Gd site, Gd(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one Se(2), one Se(3), and three equivalent Se(1) atoms. N(1) is bonded to one Gd(1), one Gd(2), and two equivalent Gd(3) atoms to form NGd4 tetrahedra that share corners with three equivalent Se(2)Gd6 octahedra, corners with two equivalent Se(1)Gd5 square pyramids, corners with two equivalent N(1)Gd4 tetrahedra, edges with two equivalent Se(2)Gd6 octahedra, and edges with three equivalent Se(1)Gd5 square pyramids. The corner-sharing octahedral tilt angles range from 2-39°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Gd(2) and three equivalent Gd(3) atoms to form SeGd5 square pyramids that share corners with five equivalent Se(2)Gd6 octahedra, corners with two equivalent N(1)Gd4 tetrahedra,  an edgeedge with one Se(2)Gd6 octahedra, edges with four equivalent Se(1)Gd5 square pyramids, and edges with three equivalent N(1)Gd4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the second Se site, Se(2) is bonded to one Gd(3), two equivalent Gd(2), and three equivalent Gd(1) atoms to form distorted SeGd6 octahedra that share corners with five equivalent Se(1)Gd5 square pyramids, corners with three equivalent N(1)Gd4 tetrahedra, edges with four equivalent Se(2)Gd6 octahedra,  an edgeedge with one Se(1)Gd5 square pyramid, and edges with two equivalent N(1)Gd4 tetrahedra. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Gd(3), two equivalent Gd(1), and two equivalent Gd(2) atoms. is represented by the CIF card [CIF]
data_Gd3Se3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.001
_cell_length_b   12.653
_cell_length_c   13.226
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   669.597
_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
  Gd  Gd0  1  0.250  0.066  0.368  1.0
  Gd  Gd1  1  0.250  0.566  0.132  1.0
  Gd  Gd2  1  0.750  0.934  0.632  1.0
  Gd  Gd3  1  0.750  0.434  0.868  1.0
  Gd  Gd4  1  0.250  0.705  0.359  1.0
  Gd  Gd5  1  0.250  0.205  0.141  1.0
  Gd  Gd6  1  0.750  0.295  0.641  1.0
  Gd  Gd7  1  0.750  0.795  0.859  1.0
  Gd  Gd8  1  0.250  0.543  0.651  1.0
  Gd  Gd9  1  0.250  0.043  0.849  1.0
  Gd  Gd10  1  0.750  0.457  0.349  1.0
  Gd  Gd11  1  0.750  0.957  0.151  1.0
  Se  Se12  1  0.250  0.870  0.995  1.0
  Se  Se13  1  0.250  0.370  0.505  1.0
  Se  Se14  1  0.750  0.130  0.005  1.0
  Se  Se15  1  0.750  0.630  0.495  1.0
  Se  Se16  1  0.250  0.095  0.604  1.0
  Se  Se17  1  0.250  0.595  0.896  1.0
  Se  Se18  1  0.750  0.905  0.396  1.0
  Se  Se19  1  0.750  0.405  0.104  1.0
  Se  Se20  1  0.250  0.776  0.689  1.0
  Se  Se21  1  0.250  0.276  0.811  1.0
  Se  Se22  1  0.750  0.224  0.311  1.0
  Se  Se23  1  0.750  0.724  0.189  1.0
  N  N24  1  0.250  0.038  0.203  1.0
  N  N25  1  0.250  0.538  0.297  1.0
  N  N26  1  0.750  0.962  0.797  1.0
  N  N27  1  0.750  0.462  0.703  1.0
[/CIF]
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The crystal structure described by Gd3NSe3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one N(1), two equivalent Se(3), and three equivalent Se(2) atoms to form distorted edge-sharing GdSe5N octahedra. In the second Gd site, Gd(2) 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 third Gd site, Gd(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one Se(2), one Se(3), and three equivalent Se(1) atoms. N(1) is bonded to one Gd(1), one Gd(2), and two equivalent Gd(3) atoms to form NGd4 tetrahedra that share corners with three equivalent Se(2)Gd6 octahedra, corners with two equivalent Se(1)Gd5 square pyramids, corners with two equivalent N(1)Gd4 tetrahedra, edges with two equivalent Se(2)Gd6 octahedra, and edges with three equivalent Se(1)Gd5 square pyramids. The corner-sharing octahedral tilt angles range from 2-39°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Gd(2) and three equivalent Gd(3) atoms to form SeGd5 square pyramids that share corners with five equivalent Se(2)Gd6 octahedra, corners with two equivalent N(1)Gd4 tetrahedra,  an edgeedge with one Se(2)Gd6 octahedra, edges with four equivalent Se(1)Gd5 square pyramids, and edges with three equivalent N(1)Gd4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the second Se site, Se(2) is bonded to one Gd(3), two equivalent Gd(2), and three equivalent Gd(1) atoms to form distorted SeGd6 octahedra that share corners with five equivalent Se(1)Gd5 square pyramids, corners with three equivalent N(1)Gd4 tetrahedra, edges with four equivalent Se(2)Gd6 octahedra,  an edgeedge with one Se(1)Gd5 square pyramid, and edges with two equivalent N(1)Gd4 tetrahedra. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Gd(3), two equivalent Gd(1), and two equivalent Gd(2) atoms. is represented by the CIF card [CIF]
data_Gd3Se3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.001
_cell_length_b   12.653
_cell_length_c   13.226
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   669.597
_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
  Gd  Gd0  1  0.250  0.066  0.368  1.0
  Gd  Gd1  1  0.250  0.566  0.132  1.0
  Gd  Gd2  1  0.750  0.934  0.632  1.0
  Gd  Gd3  1  0.750  0.434  0.868  1.0
  Gd  Gd4  1  0.250  0.705  0.359  1.0
  Gd  Gd5  1  0.250  0.205  0.141  1.0
  Gd  Gd6  1  0.750  0.295  0.641  1.0
  Gd  Gd7  1  0.750  0.795  0.859  1.0
  Gd  Gd8  1  0.250  0.543  0.651  1.0
  Gd  Gd9  1  0.250  0.043  0.849  1.0
  Gd  Gd10  1  0.750  0.457  0.349  1.0
  Gd  Gd11  1  0.750  0.957  0.151  1.0
  Se  Se12  1  0.250  0.870  0.995  1.0
  Se  Se13  1  0.250  0.370  0.505  1.0
  Se  Se14  1  0.750  0.130  0.005  1.0
  Se  Se15  1  0.750  0.630  0.495  1.0
  Se  Se16  1  0.250  0.095  0.604  1.0
  Se  Se17  1  0.250  0.595  0.896  1.0
  Se  Se18  1  0.750  0.905  0.396  1.0
  Se  Se19  1  0.750  0.405  0.104  1.0
  Se  Se20  1  0.250  0.776  0.689  1.0
  Se  Se21  1  0.250  0.276  0.811  1.0
  Se  Se22  1  0.750  0.224  0.311  1.0
  Se  Se23  1  0.750  0.724  0.189  1.0
  N  N24  1  0.250  0.038  0.203  1.0
  N  N25  1  0.250  0.538  0.297  1.0
  N  N26  1  0.750  0.962  0.797  1.0
  N  N27  1  0.750  0.462  0.703  1.0
[/CIF]
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