The material described by Na5LiN2 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(2) and four equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4N4 tetrahedra. In the second Na site, Na(2) is bonded in a 11-coordinate geometry to two equivalent Na(1), two equivalent Na(3), two equivalent Na(4), two equivalent Li(1), and three equivalent N(1) atoms. In the third Na site, Na(3) is bonded to four equivalent Na(2) and four equivalent N(1) atoms to form a mixture of distorted edge and face-sharing NaNa4N4 tetrahedra. In the fourth Na site, Na(4) is bonded to four equivalent Na(2) and four equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4N4 tetrahedra. Li(1) is bonded in a 2-coordinate geometry to four equivalent Na(2) and four equivalent N(1) atoms. N(1) is bonded in a 10-coordinate geometry to two equivalent Na(1), two equivalent Na(3), two equivalent Na(4), three equivalent Na(2), and two equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5LiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.329
_cell_length_b   4.329
_cell_length_c   6.146
_cell_angle_alpha   88.972
_cell_angle_beta   88.972
_cell_angle_gamma   91.451
_symmetry_Int_Tables_number   1
_cell_volume   115.104
_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  0.626  0.374  0.000  1.0
  Na  Na1  1  0.568  0.854  0.214  1.0
  Na  Na2  1  0.083  0.917  0.500  1.0
  Na  Na3  1  0.617  0.383  0.500  1.0
  Na  Na4  1  0.146  0.432  0.786  1.0
  Li  Li5  1  0.099  0.901  0.000  1.0
  N  N6  1  0.109  0.427  0.222  1.0
  N  N7  1  0.573  0.891  0.778  1.0
[/CIF]
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The material described by Na5LiN2 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(2) and four equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4N4 tetrahedra. In the second Na site, Na(2) is bonded in a 11-coordinate geometry to two equivalent Na(1), two equivalent Na(3), two equivalent Na(4), two equivalent Li(1), and three equivalent N(1) atoms. In the third Na site, Na(3) is bonded to four equivalent Na(2) and four equivalent N(1) atoms to form a mixture of distorted edge and face-sharing NaNa4N4 tetrahedra. In the fourth Na site, Na(4) is bonded to four equivalent Na(2) and four equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4N4 tetrahedra. Li(1) is bonded in a 2-coordinate geometry to four equivalent Na(2) and four equivalent N(1) atoms. N(1) is bonded in a 10-coordinate geometry to two equivalent Na(1), two equivalent Na(3), two equivalent Na(4), three equivalent Na(2), and two equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5LiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.329
_cell_length_b   4.329
_cell_length_c   6.146
_cell_angle_alpha   88.972
_cell_angle_beta   88.972
_cell_angle_gamma   91.451
_symmetry_Int_Tables_number   1
_cell_volume   115.104
_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  0.626  0.374  0.000  1.0
  Na  Na1  1  0.568  0.854  0.214  1.0
  Na  Na2  1  0.083  0.917  0.500  1.0
  Na  Na3  1  0.617  0.383  0.500  1.0
  Na  Na4  1  0.146  0.432  0.786  1.0
  Li  Li5  1  0.099  0.901  0.000  1.0
  N  N6  1  0.109  0.427  0.222  1.0
  N  N7  1  0.573  0.891  0.778  1.0
[/CIF]
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