The crystal structure described by Na2LiN crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 13-coordinate geometry to four equivalent Na(2), four equivalent Li(1), and five equivalent N(1) atoms. In the second Na site, Na(2) is bonded to four equivalent Na(1) and four equivalent N(1) atoms to form distorted NaNa4N4 tetrahedra that share corners with eight equivalent Li(1)Na4N4 tetrahedra, edges with four equivalent Na(2)Na4N4 tetrahedra, edges with eight equivalent Li(1)Na4N4 tetrahedra, faces with two equivalent Li(1)Na4N4 tetrahedra, and faces with four equivalent Na(2)Na4N4 tetrahedra. Li(1) is bonded to four equivalent Na(1) and four equivalent N(1) atoms to form distorted LiNa4N4 tetrahedra that share corners with eight equivalent Na(2)Na4N4 tetrahedra, edges with four equivalent Li(1)Na4N4 tetrahedra, edges with eight equivalent Na(2)Na4N4 tetrahedra, faces with two equivalent Na(2)Na4N4 tetrahedra, and faces with four equivalent Li(1)Na4N4 tetrahedra. N(1) is bonded in a 13-coordinate geometry to four equivalent Na(2), five equivalent Na(1), and four equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.081
_cell_length_b   4.081
_cell_length_c   6.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.081
_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  0.000  0.500  0.202  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.500  0.000  0.798  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.000  0.500  0.793  1.0
  N  N7  1  0.500  0.000  0.207  1.0
[/CIF]
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The crystal structure described by Na2LiN crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 13-coordinate geometry to four equivalent Na(2), four equivalent Li(1), and five equivalent N(1) atoms. In the second Na site, Na(2) is bonded to four equivalent Na(1) and four equivalent N(1) atoms to form distorted NaNa4N4 tetrahedra that share corners with eight equivalent Li(1)Na4N4 tetrahedra, edges with four equivalent Na(2)Na4N4 tetrahedra, edges with eight equivalent Li(1)Na4N4 tetrahedra, faces with two equivalent Li(1)Na4N4 tetrahedra, and faces with four equivalent Na(2)Na4N4 tetrahedra. Li(1) is bonded to four equivalent Na(1) and four equivalent N(1) atoms to form distorted LiNa4N4 tetrahedra that share corners with eight equivalent Na(2)Na4N4 tetrahedra, edges with four equivalent Li(1)Na4N4 tetrahedra, edges with eight equivalent Na(2)Na4N4 tetrahedra, faces with two equivalent Na(2)Na4N4 tetrahedra, and faces with four equivalent Li(1)Na4N4 tetrahedra. N(1) is bonded in a 13-coordinate geometry to four equivalent Na(2), five equivalent Na(1), and four equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.081
_cell_length_b   4.081
_cell_length_c   6.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.081
_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  0.000  0.500  0.202  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.500  0.000  0.798  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.000  0.500  0.793  1.0
  N  N7  1  0.500  0.000  0.207  1.0
[/CIF]
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