The material structure described by Li6N4S crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to four equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one S(1) atom. S(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6SN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.313
_cell_length_c   4.875
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.279
_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
  Li  Li0  1  0.000  0.500  0.653  1.0
  Li  Li1  1  0.500  0.000  0.847  1.0
  Li  Li2  1  0.500  0.000  0.347  1.0
  Li  Li3  1  0.000  0.500  0.153  1.0
  Li  Li4  1  0.212  0.212  0.500  1.0
  Li  Li5  1  0.788  0.788  0.500  1.0
  Li  Li6  1  0.712  0.712  0.000  1.0
  Li  Li7  1  0.288  0.288  0.000  1.0
  Li  Li8  1  0.788  0.212  0.500  1.0
  Li  Li9  1  0.212  0.788  0.500  1.0
  Li  Li10  1  0.288  0.712  0.000  1.0
  Li  Li11  1  0.712  0.288  0.000  1.0
  S  S12  1  0.500  0.500  0.500  1.0
  S  S13  1  0.000  0.000  0.000  1.0
  N  N14  1  0.284  0.500  0.322  1.0
  N  N15  1  0.716  0.500  0.322  1.0
  N  N16  1  0.784  0.000  0.178  1.0
  N  N17  1  0.216  0.000  0.178  1.0
  N  N18  1  0.500  0.284  0.678  1.0
  N  N19  1  0.500  0.716  0.678  1.0
  N  N20  1  0.000  0.784  0.822  1.0
  N  N21  1  0.000  0.216  0.822  1.0
[/CIF]
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The material structure described by Li6N4S crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to four equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one S(1) atom. S(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6SN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.313
_cell_length_c   4.875
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.279
_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
  Li  Li0  1  0.000  0.500  0.653  1.0
  Li  Li1  1  0.500  0.000  0.847  1.0
  Li  Li2  1  0.500  0.000  0.347  1.0
  Li  Li3  1  0.000  0.500  0.153  1.0
  Li  Li4  1  0.212  0.212  0.500  1.0
  Li  Li5  1  0.788  0.788  0.500  1.0
  Li  Li6  1  0.712  0.712  0.000  1.0
  Li  Li7  1  0.288  0.288  0.000  1.0
  Li  Li8  1  0.788  0.212  0.500  1.0
  Li  Li9  1  0.212  0.788  0.500  1.0
  Li  Li10  1  0.288  0.712  0.000  1.0
  Li  Li11  1  0.712  0.288  0.000  1.0
  S  S12  1  0.500  0.500  0.500  1.0
  S  S13  1  0.000  0.000  0.000  1.0
  N  N14  1  0.284  0.500  0.322  1.0
  N  N15  1  0.716  0.500  0.322  1.0
  N  N16  1  0.784  0.000  0.178  1.0
  N  N17  1  0.216  0.000  0.178  1.0
  N  N18  1  0.500  0.284  0.678  1.0
  N  N19  1  0.500  0.716  0.678  1.0
  N  N20  1  0.000  0.784  0.822  1.0
  N  N21  1  0.000  0.216  0.822  1.0
[/CIF]
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