The structure described by Li5NCl2 crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent N(1), one Cl(1), and one Cl(3) atom to form distorted LiN2Cl2 tetrahedra that share corners with two equivalent Li(3)N2Cl2 tetrahedra, corners with two equivalent Li(4)NCl3 tetrahedra, corners with three equivalent Li(1)N2Cl2 tetrahedra, corners with four equivalent Li(2)NCl3 tetrahedra, edges with two equivalent Li(3)N2Cl2 tetrahedra, and edges with two equivalent Li(4)NCl3 tetrahedra. In the second Li site, Li(2) is bonded to one N(1), one Cl(2), and two equivalent Cl(1) atoms to form LiNCl3 tetrahedra that share  a cornercorner with one Li(4)NCl3 tetrahedra, corners with three equivalent Li(2)NCl3 tetrahedra, corners with four equivalent Li(1)N2Cl2 tetrahedra, corners with four equivalent Li(3)N2Cl2 tetrahedra,  an edgeedge with one Li(3)N2Cl2 tetrahedra, and  an edgeedge with one Li(4)NCl3 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent N(1) and two equivalent Cl(1) atoms to form distorted LiN2Cl2 tetrahedra that share corners with two equivalent Li(1)N2Cl2 tetrahedra, corners with two equivalent Li(3)N2Cl2 tetrahedra, corners with two equivalent Li(4)NCl3 tetrahedra, corners with four equivalent Li(2)NCl3 tetrahedra,  an edgeedge with one Li(3)N2Cl2 tetrahedra,  an edgeedge with one Li(2)NCl3 tetrahedra, and edges with two equivalent Li(1)N2Cl2 tetrahedra. In the fourth Li site, Li(4) is bonded to one N(1), one Cl(2), and two equivalent Cl(3) atoms to form LiNCl3 tetrahedra that share  a cornercorner with one Li(2)NCl3 tetrahedra, corners with two equivalent Li(1)N2Cl2 tetrahedra, corners with two equivalent Li(3)N2Cl2 tetrahedra, corners with five equivalent Li(4)NCl3 tetrahedra,  an edgeedge with one Li(2)NCl3 tetrahedra,  an edgeedge with one Li(4)NCl3 tetrahedra, and edges with two equivalent Li(1)N2Cl2 tetrahedra. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Cl(1) atoms. N(1) is bonded in a body-centered cubic geometry to one Li(2), one Li(4), two equivalent Li(1), two equivalent Li(3), and two equivalent Li(5) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), and two equivalent Li(5) atoms. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent Li(4) atoms. In the third Cl site, Cl(3) is bonded in a hexagonal planar geometry to two equivalent Li(1) and four equivalent Li(4) atoms. is represented by the CIF card [CIF]
data_Li5NCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.659
_cell_length_b   6.759
_cell_length_c   9.249
_cell_angle_alpha   85.109
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.925
_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  0.500  0.469  0.730  1.0
  Li  Li1  1  0.000  0.039  0.747  1.0
  Li  Li2  1  0.000  0.961  0.253  1.0
  Li  Li3  1  0.000  0.372  0.436  1.0
  Li  Li4  1  0.000  0.675  0.107  1.0
  Li  Li5  1  0.000  0.325  0.893  1.0
  Li  Li6  1  0.500  0.531  0.270  1.0
  Li  Li7  1  0.500  0.786  0.402  1.0
  Li  Li8  1  0.000  0.628  0.564  1.0
  Li  Li9  1  0.500  0.214  0.598  1.0
  N  N10  1  0.000  0.336  0.667  1.0
  N  N11  1  0.000  0.664  0.333  1.0
  Cl  Cl12  1  0.500  0.834  0.661  1.0
  Cl  Cl13  1  0.000  0.000  0.000  1.0
  Cl  Cl14  1  0.500  0.500  0.000  1.0
  Cl  Cl15  1  0.500  0.166  0.339  1.0
[/CIF]
.
The structure described by Li5NCl2 crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent N(1), one Cl(1), and one Cl(3) atom to form distorted LiN2Cl2 tetrahedra that share corners with two equivalent Li(3)N2Cl2 tetrahedra, corners with two equivalent Li(4)NCl3 tetrahedra, corners with three equivalent Li(1)N2Cl2 tetrahedra, corners with four equivalent Li(2)NCl3 tetrahedra, edges with two equivalent Li(3)N2Cl2 tetrahedra, and edges with two equivalent Li(4)NCl3 tetrahedra. In the second Li site, Li(2) is bonded to one N(1), one Cl(2), and two equivalent Cl(1) atoms to form LiNCl3 tetrahedra that share  a cornercorner with one Li(4)NCl3 tetrahedra, corners with three equivalent Li(2)NCl3 tetrahedra, corners with four equivalent Li(1)N2Cl2 tetrahedra, corners with four equivalent Li(3)N2Cl2 tetrahedra,  an edgeedge with one Li(3)N2Cl2 tetrahedra, and  an edgeedge with one Li(4)NCl3 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent N(1) and two equivalent Cl(1) atoms to form distorted LiN2Cl2 tetrahedra that share corners with two equivalent Li(1)N2Cl2 tetrahedra, corners with two equivalent Li(3)N2Cl2 tetrahedra, corners with two equivalent Li(4)NCl3 tetrahedra, corners with four equivalent Li(2)NCl3 tetrahedra,  an edgeedge with one Li(3)N2Cl2 tetrahedra,  an edgeedge with one Li(2)NCl3 tetrahedra, and edges with two equivalent Li(1)N2Cl2 tetrahedra. In the fourth Li site, Li(4) is bonded to one N(1), one Cl(2), and two equivalent Cl(3) atoms to form LiNCl3 tetrahedra that share  a cornercorner with one Li(2)NCl3 tetrahedra, corners with two equivalent Li(1)N2Cl2 tetrahedra, corners with two equivalent Li(3)N2Cl2 tetrahedra, corners with five equivalent Li(4)NCl3 tetrahedra,  an edgeedge with one Li(2)NCl3 tetrahedra,  an edgeedge with one Li(4)NCl3 tetrahedra, and edges with two equivalent Li(1)N2Cl2 tetrahedra. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Cl(1) atoms. N(1) is bonded in a body-centered cubic geometry to one Li(2), one Li(4), two equivalent Li(1), two equivalent Li(3), and two equivalent Li(5) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), and two equivalent Li(5) atoms. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent Li(4) atoms. In the third Cl site, Cl(3) is bonded in a hexagonal planar geometry to two equivalent Li(1) and four equivalent Li(4) atoms. is represented by the CIF card [CIF]
data_Li5NCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.659
_cell_length_b   6.759
_cell_length_c   9.249
_cell_angle_alpha   85.109
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.925
_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  0.500  0.469  0.730  1.0
  Li  Li1  1  0.000  0.039  0.747  1.0
  Li  Li2  1  0.000  0.961  0.253  1.0
  Li  Li3  1  0.000  0.372  0.436  1.0
  Li  Li4  1  0.000  0.675  0.107  1.0
  Li  Li5  1  0.000  0.325  0.893  1.0
  Li  Li6  1  0.500  0.531  0.270  1.0
  Li  Li7  1  0.500  0.786  0.402  1.0
  Li  Li8  1  0.000  0.628  0.564  1.0
  Li  Li9  1  0.500  0.214  0.598  1.0
  N  N10  1  0.000  0.336  0.667  1.0
  N  N11  1  0.000  0.664  0.333  1.0
  Cl  Cl12  1  0.500  0.834  0.661  1.0
  Cl  Cl13  1  0.000  0.000  0.000  1.0
  Cl  Cl14  1  0.500  0.500  0.000  1.0
  Cl  Cl15  1  0.500  0.166  0.339  1.0
[/CIF]
.