The material described by Li3TaN2 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. Ta(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing TaN4 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 Ta(1) atoms. In the second N site, N(2) is bonded in a 8-coordinate geometry to six equivalent Li(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.591
_cell_length_b   9.920
_cell_length_c   9.920
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   488.141
_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  0.210  0.061  0.996  1.0
  Li  Li1  1  0.790  0.771  0.504  1.0
  Li  Li2  1  0.790  0.439  0.787  1.0
  Li  Li3  1  0.210  0.729  0.713  1.0
  Li  Li4  1  0.217  0.787  0.274  1.0
  Li  Li5  1  0.783  0.713  0.057  1.0
  Li  Li6  1  0.217  0.996  0.443  1.0
  Li  Li7  1  0.783  0.504  0.226  1.0
  Li  Li8  1  0.668  0.057  0.729  1.0
  Li  Li9  1  0.668  0.274  0.439  1.0
  Li  Li10  1  0.332  0.226  0.771  1.0
  Li  Li11  1  0.332  0.443  0.061  1.0
  Li  Li12  1  0.790  0.939  0.004  1.0
  Li  Li13  1  0.210  0.229  0.496  1.0
  Li  Li14  1  0.210  0.561  0.213  1.0
  Li  Li15  1  0.790  0.271  0.287  1.0
  Li  Li16  1  0.783  0.213  0.726  1.0
  Li  Li17  1  0.217  0.287  0.943  1.0
  Li  Li18  1  0.783  0.004  0.557  1.0
  Li  Li19  1  0.217  0.496  0.774  1.0
  Li  Li20  1  0.332  0.943  0.271  1.0
  Li  Li21  1  0.332  0.726  0.561  1.0
  Li  Li22  1  0.668  0.774  0.229  1.0
  Li  Li23  1  0.668  0.557  0.939  1.0
  Ta  Ta24  1  0.236  0.000  0.736  1.0
  Ta  Ta25  1  0.764  0.736  0.764  1.0
  Ta  Ta26  1  0.764  0.500  0.500  1.0
  Ta  Ta27  1  0.236  0.764  0.000  1.0
  Ta  Ta28  1  0.764  0.000  0.264  1.0
  Ta  Ta29  1  0.236  0.264  0.236  1.0
  Ta  Ta30  1  0.236  0.500  0.500  1.0
  Ta  Ta31  1  0.764  0.236  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  0.982  0.750  1.0
  N  N37  1  0.500  0.518  0.250  1.0
  N  N38  1  0.000  0.250  0.732  1.0
  N  N39  1  0.000  0.750  0.768  1.0
  N  N40  1  0.536  0.732  0.518  1.0
  N  N41  1  0.464  0.768  0.982  1.0
  N  N42  1  0.500  0.018  0.250  1.0
  N  N43  1  0.500  0.482  0.750  1.0
  N  N44  1  0.000  0.750  0.268  1.0
  N  N45  1  0.000  0.250  0.232  1.0
  N  N46  1  0.464  0.268  0.482  1.0
  N  N47  1  0.536  0.232  0.018  1.0
[/CIF]
.
The material described by Li3TaN2 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. Ta(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing TaN4 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 Ta(1) atoms. In the second N site, N(2) is bonded in a 8-coordinate geometry to six equivalent Li(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.591
_cell_length_b   9.920
_cell_length_c   9.920
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   488.141
_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  0.210  0.061  0.996  1.0
  Li  Li1  1  0.790  0.771  0.504  1.0
  Li  Li2  1  0.790  0.439  0.787  1.0
  Li  Li3  1  0.210  0.729  0.713  1.0
  Li  Li4  1  0.217  0.787  0.274  1.0
  Li  Li5  1  0.783  0.713  0.057  1.0
  Li  Li6  1  0.217  0.996  0.443  1.0
  Li  Li7  1  0.783  0.504  0.226  1.0
  Li  Li8  1  0.668  0.057  0.729  1.0
  Li  Li9  1  0.668  0.274  0.439  1.0
  Li  Li10  1  0.332  0.226  0.771  1.0
  Li  Li11  1  0.332  0.443  0.061  1.0
  Li  Li12  1  0.790  0.939  0.004  1.0
  Li  Li13  1  0.210  0.229  0.496  1.0
  Li  Li14  1  0.210  0.561  0.213  1.0
  Li  Li15  1  0.790  0.271  0.287  1.0
  Li  Li16  1  0.783  0.213  0.726  1.0
  Li  Li17  1  0.217  0.287  0.943  1.0
  Li  Li18  1  0.783  0.004  0.557  1.0
  Li  Li19  1  0.217  0.496  0.774  1.0
  Li  Li20  1  0.332  0.943  0.271  1.0
  Li  Li21  1  0.332  0.726  0.561  1.0
  Li  Li22  1  0.668  0.774  0.229  1.0
  Li  Li23  1  0.668  0.557  0.939  1.0
  Ta  Ta24  1  0.236  0.000  0.736  1.0
  Ta  Ta25  1  0.764  0.736  0.764  1.0
  Ta  Ta26  1  0.764  0.500  0.500  1.0
  Ta  Ta27  1  0.236  0.764  0.000  1.0
  Ta  Ta28  1  0.764  0.000  0.264  1.0
  Ta  Ta29  1  0.236  0.264  0.236  1.0
  Ta  Ta30  1  0.236  0.500  0.500  1.0
  Ta  Ta31  1  0.764  0.236  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  0.982  0.750  1.0
  N  N37  1  0.500  0.518  0.250  1.0
  N  N38  1  0.000  0.250  0.732  1.0
  N  N39  1  0.000  0.750  0.768  1.0
  N  N40  1  0.536  0.732  0.518  1.0
  N  N41  1  0.464  0.768  0.982  1.0
  N  N42  1  0.500  0.018  0.250  1.0
  N  N43  1  0.500  0.482  0.750  1.0
  N  N44  1  0.000  0.750  0.268  1.0
  N  N45  1  0.000  0.250  0.232  1.0
  N  N46  1  0.464  0.268  0.482  1.0
  N  N47  1  0.536  0.232  0.018  1.0
[/CIF]
.