The compound described by La4N2Se3 crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(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 La site, La(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 La(1) and two equivalent La(2) atoms to form NLa4 tetrahedra that share corners with two equivalent Se(1)La6 octahedra, corners with six equivalent Se(2)La6 octahedra, corners with two equivalent N(1)La4 tetrahedra, edges with two equivalent Se(1)La6 octahedra, edges with three equivalent Se(2)La6 octahedra, and  an edgeedge with one N(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-82°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form SeLa6 octahedra that share corners with ten equivalent Se(2)La6 octahedra, corners with four equivalent N(1)La4 tetrahedra, edges with two equivalent Se(1)La6 octahedra, edges with four equivalent N(1)La4 tetrahedra, and faces with two equivalent Se(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 28-63°. In the second Se site, Se(2) is bonded to two equivalent La(2) and four equivalent La(1) atoms to form distorted SeLa6 octahedra that share corners with two equivalent Se(2)La6 octahedra, corners with five equivalent Se(1)La6 octahedra, corners with six equivalent N(1)La4 tetrahedra, edges with six equivalent Se(2)La6 octahedra, edges with three equivalent N(1)La4 tetrahedra, and  a faceface with one Se(1)La6 octahedra. The corner-sharing octahedral tilt angles range from 19-63°. is represented by the CIF card [CIF]
data_La4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.466
_cell_length_b   8.466
_cell_length_c   6.619
_cell_angle_alpha   90.152
_cell_angle_beta   90.152
_cell_angle_gamma   75.418
_symmetry_Int_Tables_number   1
_cell_volume   459.087
_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
  La  La0  1  0.808  0.444  0.029  1.0
  La  La1  1  0.556  0.192  0.471  1.0
  La  La2  1  0.192  0.556  0.971  1.0
  La  La3  1  0.444  0.808  0.529  1.0
  La  La4  1  0.242  0.087  0.075  1.0
  La  La5  1  0.913  0.758  0.425  1.0
  La  La6  1  0.758  0.913  0.925  1.0
  La  La7  1  0.087  0.242  0.575  1.0
  Se  Se8  1  0.903  0.097  0.250  1.0
  Se  Se9  1  0.097  0.903  0.750  1.0
  Se  Se10  1  0.486  0.748  0.034  1.0
  Se  Se11  1  0.252  0.514  0.466  1.0
  Se  Se12  1  0.514  0.252  0.966  1.0
  Se  Se13  1  0.748  0.486  0.534  1.0
  N  N14  1  0.920  0.669  0.084  1.0
  N  N15  1  0.331  0.080  0.416  1.0
  N  N16  1  0.080  0.331  0.916  1.0
  N  N17  1  0.669  0.920  0.584  1.0
[/CIF]
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The compound described by La4N2Se3 crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(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 La site, La(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 La(1) and two equivalent La(2) atoms to form NLa4 tetrahedra that share corners with two equivalent Se(1)La6 octahedra, corners with six equivalent Se(2)La6 octahedra, corners with two equivalent N(1)La4 tetrahedra, edges with two equivalent Se(1)La6 octahedra, edges with three equivalent Se(2)La6 octahedra, and  an edgeedge with one N(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-82°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form SeLa6 octahedra that share corners with ten equivalent Se(2)La6 octahedra, corners with four equivalent N(1)La4 tetrahedra, edges with two equivalent Se(1)La6 octahedra, edges with four equivalent N(1)La4 tetrahedra, and faces with two equivalent Se(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 28-63°. In the second Se site, Se(2) is bonded to two equivalent La(2) and four equivalent La(1) atoms to form distorted SeLa6 octahedra that share corners with two equivalent Se(2)La6 octahedra, corners with five equivalent Se(1)La6 octahedra, corners with six equivalent N(1)La4 tetrahedra, edges with six equivalent Se(2)La6 octahedra, edges with three equivalent N(1)La4 tetrahedra, and  a faceface with one Se(1)La6 octahedra. The corner-sharing octahedral tilt angles range from 19-63°. is represented by the CIF card [CIF]
data_La4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.466
_cell_length_b   8.466
_cell_length_c   6.619
_cell_angle_alpha   90.152
_cell_angle_beta   90.152
_cell_angle_gamma   75.418
_symmetry_Int_Tables_number   1
_cell_volume   459.087
_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
  La  La0  1  0.808  0.444  0.029  1.0
  La  La1  1  0.556  0.192  0.471  1.0
  La  La2  1  0.192  0.556  0.971  1.0
  La  La3  1  0.444  0.808  0.529  1.0
  La  La4  1  0.242  0.087  0.075  1.0
  La  La5  1  0.913  0.758  0.425  1.0
  La  La6  1  0.758  0.913  0.925  1.0
  La  La7  1  0.087  0.242  0.575  1.0
  Se  Se8  1  0.903  0.097  0.250  1.0
  Se  Se9  1  0.097  0.903  0.750  1.0
  Se  Se10  1  0.486  0.748  0.034  1.0
  Se  Se11  1  0.252  0.514  0.466  1.0
  Se  Se12  1  0.514  0.252  0.966  1.0
  Se  Se13  1  0.748  0.486  0.534  1.0
  N  N14  1  0.920  0.669  0.084  1.0
  N  N15  1  0.331  0.080  0.416  1.0
  N  N16  1  0.080  0.331  0.916  1.0
  N  N17  1  0.669  0.920  0.584  1.0
[/CIF]
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