The material described by NaLi5N2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(1), and four equivalent N(2) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Na(1), two equivalent Li(2), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted face, corner, and edge-sharing LiNa2Li2N4 tetrahedra. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(2), and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted body-centered cubic geometry to two equivalent Na(1), four equivalent Li(2), and eight equivalent Li(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1), two equivalent Li(2), and eight equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_NaLi5N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.704
_cell_length_b   3.704
_cell_length_c   5.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.771
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.243  1.0
  Li  Li2  1  0.000  0.500  0.243  1.0
  Li  Li3  1  0.500  0.000  0.757  1.0
  Li  Li4  1  0.000  0.500  0.757  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.500  0.500  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by NaLi5N2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(1), and four equivalent N(2) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Na(1), two equivalent Li(2), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted face, corner, and edge-sharing LiNa2Li2N4 tetrahedra. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1), two equivalent N(2), and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted body-centered cubic geometry to two equivalent Na(1), four equivalent Li(2), and eight equivalent Li(1) atoms. In the second N site, N(2) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1), two equivalent Li(2), and eight equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_NaLi5N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.704
_cell_length_b   3.704
_cell_length_c   5.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.771
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.243  1.0
  Li  Li2  1  0.000  0.500  0.243  1.0
  Li  Li3  1  0.500  0.000  0.757  1.0
  Li  Li4  1  0.000  0.500  0.757  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.500  0.500  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
[/CIF]
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