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 in a distorted bent 150 degrees geometry to two equivalent N(1) atoms. In the second Na site, Na(2) is bonded in a linear geometry to two equivalent N(1) atoms. In the third Na site, Na(3) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. In the fourth Na site, Na(4) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. N(1) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Li(1) atom to form distorted corner-sharing NNa5Li octahedra. The corner-sharing octahedral tilt angles range from 4-40°. is represented by the CIF file [CIF]
data_Na5LiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.010
_cell_length_b   5.010
_cell_length_c   6.681
_cell_angle_alpha   87.524
_cell_angle_beta   87.524
_cell_angle_gamma   111.931
_symmetry_Int_Tables_number   1
_cell_volume   155.095
_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  0.248  0.752  0.000  1.0
  Na  Na1  1  0.573  0.397  0.765  1.0
  Na  Na2  1  0.913  0.087  0.500  1.0
  Na  Na3  1  0.265  0.735  0.500  1.0
  Na  Na4  1  0.603  0.427  0.235  1.0
  Li  Li5  1  0.887  0.113  0.000  1.0
  N  N6  1  0.072  0.381  0.770  1.0
  N  N7  1  0.619  0.928  0.230  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 in a distorted bent 150 degrees geometry to two equivalent N(1) atoms. In the second Na site, Na(2) is bonded in a linear geometry to two equivalent N(1) atoms. In the third Na site, Na(3) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. In the fourth Na site, Na(4) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. N(1) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Li(1) atom to form distorted corner-sharing NNa5Li octahedra. The corner-sharing octahedral tilt angles range from 4-40°. is represented by the CIF file [CIF]
data_Na5LiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.010
_cell_length_b   5.010
_cell_length_c   6.681
_cell_angle_alpha   87.524
_cell_angle_beta   87.524
_cell_angle_gamma   111.931
_symmetry_Int_Tables_number   1
_cell_volume   155.095
_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  0.248  0.752  0.000  1.0
  Na  Na1  1  0.573  0.397  0.765  1.0
  Na  Na2  1  0.913  0.087  0.500  1.0
  Na  Na3  1  0.265  0.735  0.500  1.0
  Na  Na4  1  0.603  0.427  0.235  1.0
  Li  Li5  1  0.887  0.113  0.000  1.0
  N  N6  1  0.072  0.381  0.770  1.0
  N  N7  1  0.619  0.928  0.230  1.0
[/CIF]
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