The material described by Na3Li3N2 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted water-like geometry to one Na(2) and two equivalent N(1) atoms. In the second Na site, Na(2) is bonded to two equivalent Na(1) and four equivalent Li(1) atoms to form a mixture of corner and edge-sharing NaNa2Li4 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent Na(2) atoms. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form distorted corner-sharing LiN4 tetrahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Li(2), and two equivalent Li(3) atoms. is represented by the CIF card [CIF]
data_Na3Li3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   3.796
_cell_length_c   10.801
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.607
_cell_formula_units_Z   1
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  0.000  0.000  0.778  1.0
  Na  Na1  1  0.000  0.000  0.222  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.000  0.500  0.085  1.0
  N  N7  1  0.500  0.000  0.915  1.0
[/CIF]
.
The material described by Na3Li3N2 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted water-like geometry to one Na(2) and two equivalent N(1) atoms. In the second Na site, Na(2) is bonded to two equivalent Na(1) and four equivalent Li(1) atoms to form a mixture of corner and edge-sharing NaNa2Li4 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent Na(2) atoms. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form distorted corner-sharing LiN4 tetrahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Li(2), and two equivalent Li(3) atoms. is represented by the CIF card [CIF]
data_Na3Li3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   3.796
_cell_length_c   10.801
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.607
_cell_formula_units_Z   1
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  0.000  0.000  0.778  1.0
  Na  Na1  1  0.000  0.000  0.222  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.000  0.500  0.085  1.0
  N  N7  1  0.500  0.000  0.915  1.0
[/CIF]
.