The material described by Na3LaN6 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent La(1)N6 octahedra, corners with four equivalent Na(2)N6 octahedra, edges with two equivalent La(1)N6 octahedra, and edges with four equivalent Na(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Na site, Na(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, corners with two equivalent Na(2)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(2)N6 octahedra, and edges with three equivalent La(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. La(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form LaN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, and edges with six equivalent Na(2)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to one Na(1), two equivalent Na(2), and one La(1) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Na(1), two equivalent Na(2), and one La(1) atom. is represented by the CIF file [CIF]
data_Na3LaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.183
_cell_length_b   11.624
_cell_length_c   6.360
_cell_angle_alpha   79.428
_cell_angle_beta   69.700
_cell_angle_gamma   30.872
_symmetry_Int_Tables_number   1
_cell_volume   421.024
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.414  0.414  0.086  1.0
  Na  Na3  1  0.086  0.086  0.414  1.0
  Na  Na4  1  0.836  0.836  0.164  1.0
  Na  Na5  1  0.164  0.164  0.836  1.0
  La  La6  1  0.250  0.250  0.250  1.0
  La  La7  1  0.000  0.000  0.000  1.0
  N  N8  1  0.011  0.489  0.011  1.0
  N  N9  1  0.489  0.011  0.489  1.0
  N  N10  1  0.239  0.761  0.239  1.0
  N  N11  1  0.761  0.239  0.761  1.0
  N  N12  1  0.383  0.966  0.077  1.0
  N  N13  1  0.966  0.383  0.573  1.0
  N  N14  1  0.077  0.573  0.383  1.0
  N  N15  1  0.573  0.077  0.966  1.0
  N  N16  1  0.867  0.284  0.173  1.0
  N  N17  1  0.284  0.867  0.677  1.0
  N  N18  1  0.173  0.677  0.867  1.0
  N  N19  1  0.677  0.173  0.284  1.0
[/CIF]
.
The material described by Na3LaN6 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent La(1)N6 octahedra, corners with four equivalent Na(2)N6 octahedra, edges with two equivalent La(1)N6 octahedra, and edges with four equivalent Na(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Na site, Na(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form NaN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, corners with two equivalent Na(2)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(2)N6 octahedra, and edges with three equivalent La(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. La(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form LaN6 octahedra that share corners with two equivalent Na(1)N6 octahedra, edges with two equivalent Na(1)N6 octahedra, and edges with six equivalent Na(2)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to one Na(1), two equivalent Na(2), and one La(1) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Na(1), two equivalent Na(2), and one La(1) atom. is represented by the CIF file [CIF]
data_Na3LaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.183
_cell_length_b   11.624
_cell_length_c   6.360
_cell_angle_alpha   79.428
_cell_angle_beta   69.700
_cell_angle_gamma   30.872
_symmetry_Int_Tables_number   1
_cell_volume   421.024
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.414  0.414  0.086  1.0
  Na  Na3  1  0.086  0.086  0.414  1.0
  Na  Na4  1  0.836  0.836  0.164  1.0
  Na  Na5  1  0.164  0.164  0.836  1.0
  La  La6  1  0.250  0.250  0.250  1.0
  La  La7  1  0.000  0.000  0.000  1.0
  N  N8  1  0.011  0.489  0.011  1.0
  N  N9  1  0.489  0.011  0.489  1.0
  N  N10  1  0.239  0.761  0.239  1.0
  N  N11  1  0.761  0.239  0.761  1.0
  N  N12  1  0.383  0.966  0.077  1.0
  N  N13  1  0.966  0.383  0.573  1.0
  N  N14  1  0.077  0.573  0.383  1.0
  N  N15  1  0.573  0.077  0.966  1.0
  N  N16  1  0.867  0.284  0.173  1.0
  N  N17  1  0.284  0.867  0.677  1.0
  N  N18  1  0.173  0.677  0.867  1.0
  N  N19  1  0.677  0.173  0.284  1.0
[/CIF]
.