The material described by NaLi5N2 crystallizes in the monoclinic Pm space group. Na(1) is bonded in a 2-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a distorted linear geometry to two equivalent N(1) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. In the fifth Li site, Li(5) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 8-coordinate geometry to one Na(1), one Li(3), two equivalent Li(2), two equivalent Li(4), and two equivalent Li(5) atoms. In the second N site, N(2) is bonded to two equivalent Na(1), one Li(4), two equivalent Li(1), and two equivalent Li(3) atoms to form a mixture of distorted edge and corner-sharing NNa2Li5 pentagonal bipyramids. is represented by the CIF file [CIF]
data_NaLi5N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.648
_cell_length_b   3.863
_cell_length_c   7.345
_cell_angle_alpha   80.792
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.165
_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  0.297  0.875  1.0
  Li  Li1  1  0.000  0.913  0.650  1.0
  Li  Li2  1  0.500  0.028  0.243  1.0
  Li  Li3  1  0.500  0.465  0.537  1.0
  Li  Li4  1  0.000  0.475  0.362  1.0
  Li  Li5  1  0.000  0.621  0.071  1.0
  N  N6  1  0.500  0.542  0.202  1.0
  N  N7  1  0.000  0.415  0.642  1.0
[/CIF]
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The material described by NaLi5N2 crystallizes in the monoclinic Pm space group. Na(1) is bonded in a 2-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a distorted linear geometry to two equivalent N(1) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the fourth Li site, Li(4) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. In the fifth Li site, Li(5) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 8-coordinate geometry to one Na(1), one Li(3), two equivalent Li(2), two equivalent Li(4), and two equivalent Li(5) atoms. In the second N site, N(2) is bonded to two equivalent Na(1), one Li(4), two equivalent Li(1), and two equivalent Li(3) atoms to form a mixture of distorted edge and corner-sharing NNa2Li5 pentagonal bipyramids. is represented by the CIF file [CIF]
data_NaLi5N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.648
_cell_length_b   3.863
_cell_length_c   7.345
_cell_angle_alpha   80.792
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.165
_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  0.297  0.875  1.0
  Li  Li1  1  0.000  0.913  0.650  1.0
  Li  Li2  1  0.500  0.028  0.243  1.0
  Li  Li3  1  0.500  0.465  0.537  1.0
  Li  Li4  1  0.000  0.475  0.362  1.0
  Li  Li5  1  0.000  0.621  0.071  1.0
  N  N6  1  0.500  0.542  0.202  1.0
  N  N7  1  0.000  0.415  0.642  1.0
[/CIF]
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