The crystal structure described by Li3NbN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. Nb(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing NbN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a hexagonal bipyramidal geometry to six equivalent Li(1) and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded in a 8-coordinate geometry to six equivalent Li(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Li3NbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.630
_cell_length_b   9.965
_cell_length_c   9.965
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   494.718
_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  0.214  0.055  0.997  1.0
  Li  Li1  1  0.786  0.769  0.503  1.0
  Li  Li2  1  0.786  0.445  0.783  1.0
  Li  Li3  1  0.214  0.731  0.717  1.0
  Li  Li4  1  0.220  0.783  0.272  1.0
  Li  Li5  1  0.780  0.717  0.052  1.0
  Li  Li6  1  0.220  0.997  0.448  1.0
  Li  Li7  1  0.780  0.503  0.228  1.0
  Li  Li8  1  0.676  0.052  0.731  1.0
  Li  Li9  1  0.676  0.272  0.445  1.0
  Li  Li10  1  0.324  0.228  0.769  1.0
  Li  Li11  1  0.324  0.448  0.055  1.0
  Li  Li12  1  0.786  0.945  0.003  1.0
  Li  Li13  1  0.214  0.231  0.497  1.0
  Li  Li14  1  0.214  0.555  0.217  1.0
  Li  Li15  1  0.786  0.269  0.283  1.0
  Li  Li16  1  0.780  0.217  0.728  1.0
  Li  Li17  1  0.220  0.283  0.948  1.0
  Li  Li18  1  0.780  0.003  0.552  1.0
  Li  Li19  1  0.220  0.497  0.772  1.0
  Li  Li20  1  0.324  0.948  0.269  1.0
  Li  Li21  1  0.324  0.728  0.555  1.0
  Li  Li22  1  0.676  0.772  0.231  1.0
  Li  Li23  1  0.676  0.552  0.945  1.0
  Nb  Nb24  1  0.237  0.000  0.737  1.0
  Nb  Nb25  1  0.763  0.737  0.763  1.0
  Nb  Nb26  1  0.763  0.500  0.500  1.0
  Nb  Nb27  1  0.237  0.763  0.000  1.0
  Nb  Nb28  1  0.763  0.000  0.263  1.0
  Nb  Nb29  1  0.237  0.263  0.237  1.0
  Nb  Nb30  1  0.237  0.500  0.500  1.0
  Nb  Nb31  1  0.763  0.237  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  0.985  0.750  1.0
  N  N37  1  0.500  0.515  0.250  1.0
  N  N38  1  0.000  0.250  0.735  1.0
  N  N39  1  0.000  0.750  0.765  1.0
  N  N40  1  0.531  0.735  0.515  1.0
  N  N41  1  0.469  0.765  0.985  1.0
  N  N42  1  0.500  0.015  0.250  1.0
  N  N43  1  0.500  0.485  0.750  1.0
  N  N44  1  0.000  0.750  0.265  1.0
  N  N45  1  0.000  0.250  0.235  1.0
  N  N46  1  0.469  0.265  0.485  1.0
  N  N47  1  0.531  0.235  0.015  1.0
[/CIF]
.
The crystal structure described by Li3NbN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. Nb(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing NbN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a hexagonal bipyramidal geometry to six equivalent Li(1) and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded in a 8-coordinate geometry to six equivalent Li(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Li3NbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.630
_cell_length_b   9.965
_cell_length_c   9.965
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   494.718
_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  0.214  0.055  0.997  1.0
  Li  Li1  1  0.786  0.769  0.503  1.0
  Li  Li2  1  0.786  0.445  0.783  1.0
  Li  Li3  1  0.214  0.731  0.717  1.0
  Li  Li4  1  0.220  0.783  0.272  1.0
  Li  Li5  1  0.780  0.717  0.052  1.0
  Li  Li6  1  0.220  0.997  0.448  1.0
  Li  Li7  1  0.780  0.503  0.228  1.0
  Li  Li8  1  0.676  0.052  0.731  1.0
  Li  Li9  1  0.676  0.272  0.445  1.0
  Li  Li10  1  0.324  0.228  0.769  1.0
  Li  Li11  1  0.324  0.448  0.055  1.0
  Li  Li12  1  0.786  0.945  0.003  1.0
  Li  Li13  1  0.214  0.231  0.497  1.0
  Li  Li14  1  0.214  0.555  0.217  1.0
  Li  Li15  1  0.786  0.269  0.283  1.0
  Li  Li16  1  0.780  0.217  0.728  1.0
  Li  Li17  1  0.220  0.283  0.948  1.0
  Li  Li18  1  0.780  0.003  0.552  1.0
  Li  Li19  1  0.220  0.497  0.772  1.0
  Li  Li20  1  0.324  0.948  0.269  1.0
  Li  Li21  1  0.324  0.728  0.555  1.0
  Li  Li22  1  0.676  0.772  0.231  1.0
  Li  Li23  1  0.676  0.552  0.945  1.0
  Nb  Nb24  1  0.237  0.000  0.737  1.0
  Nb  Nb25  1  0.763  0.737  0.763  1.0
  Nb  Nb26  1  0.763  0.500  0.500  1.0
  Nb  Nb27  1  0.237  0.763  0.000  1.0
  Nb  Nb28  1  0.763  0.000  0.263  1.0
  Nb  Nb29  1  0.237  0.263  0.237  1.0
  Nb  Nb30  1  0.237  0.500  0.500  1.0
  Nb  Nb31  1  0.763  0.237  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  0.985  0.750  1.0
  N  N37  1  0.500  0.515  0.250  1.0
  N  N38  1  0.000  0.250  0.735  1.0
  N  N39  1  0.000  0.750  0.765  1.0
  N  N40  1  0.531  0.735  0.515  1.0
  N  N41  1  0.469  0.765  0.985  1.0
  N  N42  1  0.500  0.015  0.250  1.0
  N  N43  1  0.500  0.485  0.750  1.0
  N  N44  1  0.000  0.750  0.265  1.0
  N  N45  1  0.000  0.250  0.235  1.0
  N  N46  1  0.469  0.265  0.485  1.0
  N  N47  1  0.531  0.235  0.015  1.0
[/CIF]
.