The crystal structure described by Li3NiN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, edges with two equivalent Ni(1)N4 tetrahedra, and edges with four equivalent Li(1)N4 tetrahedra. Ni(1) is bonded to one N(1) and three equivalent N(2) atoms to form NiN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, and edges with six equivalent Li(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Ni(1) atoms. In the second N site, N(2) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Li3NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.233
_cell_length_b   9.507
_cell_length_c   9.507
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   429.624
_cell_formula_units_Z   8
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  0.227  0.029  0.984  1.0
  Li  Li1  1  0.773  0.756  0.516  1.0
  Li  Li2  1  0.773  0.471  0.758  1.0
  Li  Li3  1  0.227  0.744  0.742  1.0
  Li  Li4  1  0.258  0.758  0.271  1.0
  Li  Li5  1  0.742  0.742  0.013  1.0
  Li  Li6  1  0.258  0.984  0.487  1.0
  Li  Li7  1  0.742  0.516  0.229  1.0
  Li  Li8  1  0.715  0.013  0.744  1.0
  Li  Li9  1  0.715  0.271  0.471  1.0
  Li  Li10  1  0.285  0.229  0.756  1.0
  Li  Li11  1  0.285  0.487  0.029  1.0
  Li  Li12  1  0.773  0.971  0.016  1.0
  Li  Li13  1  0.227  0.244  0.484  1.0
  Li  Li14  1  0.227  0.529  0.242  1.0
  Li  Li15  1  0.773  0.256  0.258  1.0
  Li  Li16  1  0.742  0.242  0.729  1.0
  Li  Li17  1  0.258  0.258  0.987  1.0
  Li  Li18  1  0.742  0.016  0.513  1.0
  Li  Li19  1  0.258  0.484  0.771  1.0
  Li  Li20  1  0.285  0.987  0.256  1.0
  Li  Li21  1  0.285  0.729  0.529  1.0
  Li  Li22  1  0.715  0.771  0.244  1.0
  Li  Li23  1  0.715  0.513  0.971  1.0
  Ni  Ni24  1  0.234  0.000  0.734  1.0
  Ni  Ni25  1  0.766  0.734  0.766  1.0
  Ni  Ni26  1  0.766  0.500  0.500  1.0
  Ni  Ni27  1  0.234  0.766  0.000  1.0
  Ni  Ni28  1  0.766  0.000  0.266  1.0
  Ni  Ni29  1  0.234  0.266  0.234  1.0
  Ni  Ni30  1  0.234  0.500  0.500  1.0
  Ni  Ni31  1  0.766  0.234  0.000  1.0
  N  N32  1  0.000  0.000  0.500  1.0
  N  N33  1  0.000  0.500  0.000  1.0
  N  N34  1  0.000  0.500  0.500  1.0
  N  N35  1  0.000  0.000  0.000  1.0
  N  N36  1  0.500  0.971  0.750  1.0
  N  N37  1  0.500  0.529  0.250  1.0
  N  N38  1  0.000  0.250  0.721  1.0
  N  N39  1  0.000  0.750  0.779  1.0
  N  N40  1  0.558  0.721  0.529  1.0
  N  N41  1  0.442  0.779  0.971  1.0
  N  N42  1  0.500  0.029  0.250  1.0
  N  N43  1  0.500  0.471  0.750  1.0
  N  N44  1  0.000  0.750  0.279  1.0
  N  N45  1  0.000  0.250  0.221  1.0
  N  N46  1  0.442  0.279  0.471  1.0
  N  N47  1  0.558  0.221  0.029  1.0
[/CIF]
.
The crystal structure described by Li3NiN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, edges with two equivalent Ni(1)N4 tetrahedra, and edges with four equivalent Li(1)N4 tetrahedra. Ni(1) is bonded to one N(1) and three equivalent N(2) atoms to form NiN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra, corners with twelve equivalent Li(1)N4 tetrahedra, and edges with six equivalent Li(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Ni(1) atoms. In the second N site, N(2) is bonded in a body-centered cubic geometry to six equivalent Li(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Li3NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.233
_cell_length_b   9.507
_cell_length_c   9.507
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   429.624
_cell_formula_units_Z   8
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  0.227  0.029  0.984  1.0
  Li  Li1  1  0.773  0.756  0.516  1.0
  Li  Li2  1  0.773  0.471  0.758  1.0
  Li  Li3  1  0.227  0.744  0.742  1.0
  Li  Li4  1  0.258  0.758  0.271  1.0
  Li  Li5  1  0.742  0.742  0.013  1.0
  Li  Li6  1  0.258  0.984  0.487  1.0
  Li  Li7  1  0.742  0.516  0.229  1.0
  Li  Li8  1  0.715  0.013  0.744  1.0
  Li  Li9  1  0.715  0.271  0.471  1.0
  Li  Li10  1  0.285  0.229  0.756  1.0
  Li  Li11  1  0.285  0.487  0.029  1.0
  Li  Li12  1  0.773  0.971  0.016  1.0
  Li  Li13  1  0.227  0.244  0.484  1.0
  Li  Li14  1  0.227  0.529  0.242  1.0
  Li  Li15  1  0.773  0.256  0.258  1.0
  Li  Li16  1  0.742  0.242  0.729  1.0
  Li  Li17  1  0.258  0.258  0.987  1.0
  Li  Li18  1  0.742  0.016  0.513  1.0
  Li  Li19  1  0.258  0.484  0.771  1.0
  Li  Li20  1  0.285  0.987  0.256  1.0
  Li  Li21  1  0.285  0.729  0.529  1.0
  Li  Li22  1  0.715  0.771  0.244  1.0
  Li  Li23  1  0.715  0.513  0.971  1.0
  Ni  Ni24  1  0.234  0.000  0.734  1.0
  Ni  Ni25  1  0.766  0.734  0.766  1.0
  Ni  Ni26  1  0.766  0.500  0.500  1.0
  Ni  Ni27  1  0.234  0.766  0.000  1.0
  Ni  Ni28  1  0.766  0.000  0.266  1.0
  Ni  Ni29  1  0.234  0.266  0.234  1.0
  Ni  Ni30  1  0.234  0.500  0.500  1.0
  Ni  Ni31  1  0.766  0.234  0.000  1.0
  N  N32  1  0.000  0.000  0.500  1.0
  N  N33  1  0.000  0.500  0.000  1.0
  N  N34  1  0.000  0.500  0.500  1.0
  N  N35  1  0.000  0.000  0.000  1.0
  N  N36  1  0.500  0.971  0.750  1.0
  N  N37  1  0.500  0.529  0.250  1.0
  N  N38  1  0.000  0.250  0.721  1.0
  N  N39  1  0.000  0.750  0.779  1.0
  N  N40  1  0.558  0.721  0.529  1.0
  N  N41  1  0.442  0.779  0.971  1.0
  N  N42  1  0.500  0.029  0.250  1.0
  N  N43  1  0.500  0.471  0.750  1.0
  N  N44  1  0.000  0.750  0.279  1.0
  N  N45  1  0.000  0.250  0.221  1.0
  N  N46  1  0.442  0.279  0.471  1.0
  N  N47  1  0.558  0.221  0.029  1.0
[/CIF]
.