The material structure described by Li4NCl crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent Cl(1) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to two equivalent Li(1) and six equivalent Li(2) atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent Cl(1)Li6 octahedra and edges with six equivalent N(1)Li8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl(1) is bonded to six equivalent Li(1) atoms to form ClLi6 octahedra that share corners with six equivalent N(1)Li8 hexagonal bipyramids and edges with six equivalent Cl(1)Li6 octahedra. is represented by the CIF card [CIF]
data_Li4NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.852
_cell_length_b   6.852
_cell_length_c   6.852
_cell_angle_alpha   30.643
_cell_angle_beta   30.643
_cell_angle_gamma   30.643
_symmetry_Int_Tables_number   1
_cell_volume   74.110
_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
  Li  Li0  1  0.903  0.903  0.903  1.0
  Li  Li1  1  0.097  0.097  0.097  1.0
  Li  Li2  1  0.656  0.656  0.656  1.0
  Li  Li3  1  0.344  0.344  0.344  1.0
  N  N4  1  0.000  0.000  0.000  1.0
  Cl  Cl5  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material structure described by Li4NCl crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent Cl(1) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to two equivalent Li(1) and six equivalent Li(2) atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent Cl(1)Li6 octahedra and edges with six equivalent N(1)Li8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl(1) is bonded to six equivalent Li(1) atoms to form ClLi6 octahedra that share corners with six equivalent N(1)Li8 hexagonal bipyramids and edges with six equivalent Cl(1)Li6 octahedra. is represented by the CIF card [CIF]
data_Li4NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.852
_cell_length_b   6.852
_cell_length_c   6.852
_cell_angle_alpha   30.643
_cell_angle_beta   30.643
_cell_angle_gamma   30.643
_symmetry_Int_Tables_number   1
_cell_volume   74.110
_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
  Li  Li0  1  0.903  0.903  0.903  1.0
  Li  Li1  1  0.097  0.097  0.097  1.0
  Li  Li2  1  0.656  0.656  0.656  1.0
  Li  Li3  1  0.344  0.344  0.344  1.0
  N  N4  1  0.000  0.000  0.000  1.0
  Cl  Cl5  1  0.500  0.500  0.500  1.0
[/CIF]
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