The crystal structure described by Ce3NSe3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one N(1), two equivalent Se(3), and three equivalent Se(2) atoms to form distorted edge-sharing CeSe5N octahedra. In the second Ce site, Ce(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 Ce site, Ce(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 Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form NCe4 tetrahedra that share corners with three equivalent Se(2)Ce6 octahedra, corners with two equivalent Se(1)Ce5 square pyramids, corners with two equivalent N(1)Ce4 tetrahedra, edges with two equivalent Se(2)Ce6 octahedra, and edges with three equivalent Se(1)Ce5 square pyramids. The corner-sharing octahedral tilt angles range from 8-42°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ce(2) and three equivalent Ce(3) atoms to form distorted SeCe5 square pyramids that share corners with five equivalent Se(2)Ce6 octahedra, corners with two equivalent N(1)Ce4 tetrahedra,  an edgeedge with one Se(2)Ce6 octahedra, edges with four equivalent Se(1)Ce5 square pyramids, and edges with three equivalent N(1)Ce4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-56°. In the second Se site, Se(2) is bonded to one Ce(3), two equivalent Ce(2), and three equivalent Ce(1) atoms to form distorted SeCe6 octahedra that share corners with five equivalent Se(1)Ce5 square pyramids, corners with three equivalent N(1)Ce4 tetrahedra, edges with four equivalent Se(2)Ce6 octahedra,  an edgeedge with one Se(1)Ce5 square pyramid, and edges with two equivalent N(1)Ce4 tetrahedra. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Ce(3), two equivalent Ce(1), and two equivalent Ce(2) atoms. is represented by the CIF file [CIF]
data_Ce3Se3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.183
_cell_length_b   12.818
_cell_length_c   13.462
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   721.762
_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
  Ce  Ce0  1  0.750  0.421  0.130  1.0
  Ce  Ce1  1  0.750  0.921  0.370  1.0
  Ce  Ce2  1  0.250  0.579  0.870  1.0
  Ce  Ce3  1  0.250  0.079  0.630  1.0
  Ce  Ce4  1  0.750  0.784  0.134  1.0
  Ce  Ce5  1  0.750  0.284  0.366  1.0
  Ce  Ce6  1  0.250  0.216  0.866  1.0
  Ce  Ce7  1  0.250  0.716  0.634  1.0
  Ce  Ce8  1  0.750  0.965  0.845  1.0
  Ce  Ce9  1  0.750  0.465  0.655  1.0
  Ce  Ce10  1  0.250  0.035  0.155  1.0
  Ce  Ce11  1  0.250  0.535  0.345  1.0
  Se  Se12  1  0.750  0.633  0.499  1.0
  Se  Se13  1  0.750  0.133  0.001  1.0
  Se  Se14  1  0.250  0.367  0.501  1.0
  Se  Se15  1  0.250  0.867  0.999  1.0
  Se  Se16  1  0.750  0.414  0.893  1.0
  Se  Se17  1  0.750  0.914  0.607  1.0
  Se  Se18  1  0.250  0.586  0.107  1.0
  Se  Se19  1  0.250  0.086  0.393  1.0
  Se  Se20  1  0.750  0.729  0.803  1.0
  Se  Se21  1  0.750  0.229  0.697  1.0
  Se  Se22  1  0.250  0.271  0.197  1.0
  Se  Se23  1  0.250  0.771  0.303  1.0
  N  N24  1  0.750  0.450  0.296  1.0
  N  N25  1  0.750  0.950  0.204  1.0
  N  N26  1  0.250  0.550  0.704  1.0
  N  N27  1  0.250  0.050  0.796  1.0
[/CIF]
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The crystal structure described by Ce3NSe3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one N(1), two equivalent Se(3), and three equivalent Se(2) atoms to form distorted edge-sharing CeSe5N octahedra. In the second Ce site, Ce(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 Ce site, Ce(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 Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form NCe4 tetrahedra that share corners with three equivalent Se(2)Ce6 octahedra, corners with two equivalent Se(1)Ce5 square pyramids, corners with two equivalent N(1)Ce4 tetrahedra, edges with two equivalent Se(2)Ce6 octahedra, and edges with three equivalent Se(1)Ce5 square pyramids. The corner-sharing octahedral tilt angles range from 8-42°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ce(2) and three equivalent Ce(3) atoms to form distorted SeCe5 square pyramids that share corners with five equivalent Se(2)Ce6 octahedra, corners with two equivalent N(1)Ce4 tetrahedra,  an edgeedge with one Se(2)Ce6 octahedra, edges with four equivalent Se(1)Ce5 square pyramids, and edges with three equivalent N(1)Ce4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-56°. In the second Se site, Se(2) is bonded to one Ce(3), two equivalent Ce(2), and three equivalent Ce(1) atoms to form distorted SeCe6 octahedra that share corners with five equivalent Se(1)Ce5 square pyramids, corners with three equivalent N(1)Ce4 tetrahedra, edges with four equivalent Se(2)Ce6 octahedra,  an edgeedge with one Se(1)Ce5 square pyramid, and edges with two equivalent N(1)Ce4 tetrahedra. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Ce(3), two equivalent Ce(1), and two equivalent Ce(2) atoms. is represented by the CIF file [CIF]
data_Ce3Se3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.183
_cell_length_b   12.818
_cell_length_c   13.462
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   721.762
_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
  Ce  Ce0  1  0.750  0.421  0.130  1.0
  Ce  Ce1  1  0.750  0.921  0.370  1.0
  Ce  Ce2  1  0.250  0.579  0.870  1.0
  Ce  Ce3  1  0.250  0.079  0.630  1.0
  Ce  Ce4  1  0.750  0.784  0.134  1.0
  Ce  Ce5  1  0.750  0.284  0.366  1.0
  Ce  Ce6  1  0.250  0.216  0.866  1.0
  Ce  Ce7  1  0.250  0.716  0.634  1.0
  Ce  Ce8  1  0.750  0.965  0.845  1.0
  Ce  Ce9  1  0.750  0.465  0.655  1.0
  Ce  Ce10  1  0.250  0.035  0.155  1.0
  Ce  Ce11  1  0.250  0.535  0.345  1.0
  Se  Se12  1  0.750  0.633  0.499  1.0
  Se  Se13  1  0.750  0.133  0.001  1.0
  Se  Se14  1  0.250  0.367  0.501  1.0
  Se  Se15  1  0.250  0.867  0.999  1.0
  Se  Se16  1  0.750  0.414  0.893  1.0
  Se  Se17  1  0.750  0.914  0.607  1.0
  Se  Se18  1  0.250  0.586  0.107  1.0
  Se  Se19  1  0.250  0.086  0.393  1.0
  Se  Se20  1  0.750  0.729  0.803  1.0
  Se  Se21  1  0.750  0.229  0.697  1.0
  Se  Se22  1  0.250  0.271  0.197  1.0
  Se  Se23  1  0.250  0.771  0.303  1.0
  N  N24  1  0.750  0.450  0.296  1.0
  N  N25  1  0.750  0.950  0.204  1.0
  N  N26  1  0.250  0.550  0.704  1.0
  N  N27  1  0.250  0.050  0.796  1.0
[/CIF]
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