The crystal structure described by Li4TaN3 crystallizes in the orthorhombic Ibca space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded to four equivalent N(2) atoms to form distorted LiN4 tetrahedra that share corners with two equivalent Ta(1)N4 tetrahedra, corners with four equivalent Li(3)N4 tetrahedra,  an edgeedge with one Ta(1)N4 tetrahedra, edges with two equivalent Li(2)N4 tetrahedra, and edges with two equivalent Li(3)N4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent N(2) atoms to form LiN4 tetrahedra that share corners with four equivalent Li(2)N4 tetrahedra, corners with four equivalent Ta(1)N4 tetrahedra, edges with two equivalent Li(2)N4 tetrahedra, and edges with two equivalent Li(3)N4 tetrahedra. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TaN4 tetrahedra that share corners with two equivalent Li(2)N4 tetrahedra, corners with two equivalent Ta(1)N4 tetrahedra, corners with four equivalent Li(3)N4 tetrahedra, and  an edgeedge with one Li(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing NLi6Ta pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li4TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.881
_cell_length_b   8.881
_cell_length_c   8.881
_cell_angle_alpha   148.114
_cell_angle_beta   114.034
_cell_angle_gamma   75.143
_symmetry_Int_Tables_number   1
_cell_volume   332.094
_cell_formula_units_Z   4
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  0.879  0.938  0.989  1.0
  Li  Li1  1  0.620  0.609  0.059  1.0
  Li  Li2  1  0.050  0.562  0.441  1.0
  Li  Li3  1  0.450  0.891  0.511  1.0
  Li  Li4  1  0.121  0.062  0.011  1.0
  Li  Li5  1  0.380  0.391  0.941  1.0
  Li  Li6  1  0.950  0.438  0.559  1.0
  Li  Li7  1  0.550  0.109  0.489  1.0
  Li  Li8  1  0.476  0.226  0.250  1.0
  Li  Li9  1  0.024  0.274  0.750  1.0
  Li  Li10  1  0.524  0.774  0.750  1.0
  Li  Li11  1  0.976  0.726  0.250  1.0
  Li  Li12  1  0.250  0.658  0.408  1.0
  Li  Li13  1  0.750  0.842  0.092  1.0
  Li  Li14  1  0.750  0.342  0.592  1.0
  Li  Li15  1  0.250  0.158  0.908  1.0
  Ta  Ta16  1  0.669  0.419  0.250  1.0
  Ta  Ta17  1  0.831  0.081  0.750  1.0
  Ta  Ta18  1  0.331  0.581  0.750  1.0
  Ta  Ta19  1  0.169  0.919  0.250  1.0
  N  N20  1  0.867  0.750  0.617  1.0
  N  N21  1  0.633  0.250  0.883  1.0
  N  N22  1  0.133  0.250  0.383  1.0
  N  N23  1  0.367  0.750  0.117  1.0
  N  N24  1  0.461  0.518  0.307  1.0
  N  N25  1  0.039  0.346  0.058  1.0
  N  N26  1  0.788  0.982  0.442  1.0
  N  N27  1  0.712  0.154  0.193  1.0
  N  N28  1  0.539  0.482  0.693  1.0
  N  N29  1  0.961  0.654  0.942  1.0
  N  N30  1  0.212  0.018  0.558  1.0
  N  N31  1  0.288  0.846  0.807  1.0
[/CIF]
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The crystal structure described by Li4TaN3 crystallizes in the orthorhombic Ibca space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded to four equivalent N(2) atoms to form distorted LiN4 tetrahedra that share corners with two equivalent Ta(1)N4 tetrahedra, corners with four equivalent Li(3)N4 tetrahedra,  an edgeedge with one Ta(1)N4 tetrahedra, edges with two equivalent Li(2)N4 tetrahedra, and edges with two equivalent Li(3)N4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent N(2) atoms to form LiN4 tetrahedra that share corners with four equivalent Li(2)N4 tetrahedra, corners with four equivalent Ta(1)N4 tetrahedra, edges with two equivalent Li(2)N4 tetrahedra, and edges with two equivalent Li(3)N4 tetrahedra. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TaN4 tetrahedra that share corners with two equivalent Li(2)N4 tetrahedra, corners with two equivalent Ta(1)N4 tetrahedra, corners with four equivalent Li(3)N4 tetrahedra, and  an edgeedge with one Li(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing NLi6Ta pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li4TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.881
_cell_length_b   8.881
_cell_length_c   8.881
_cell_angle_alpha   148.114
_cell_angle_beta   114.034
_cell_angle_gamma   75.143
_symmetry_Int_Tables_number   1
_cell_volume   332.094
_cell_formula_units_Z   4
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  0.879  0.938  0.989  1.0
  Li  Li1  1  0.620  0.609  0.059  1.0
  Li  Li2  1  0.050  0.562  0.441  1.0
  Li  Li3  1  0.450  0.891  0.511  1.0
  Li  Li4  1  0.121  0.062  0.011  1.0
  Li  Li5  1  0.380  0.391  0.941  1.0
  Li  Li6  1  0.950  0.438  0.559  1.0
  Li  Li7  1  0.550  0.109  0.489  1.0
  Li  Li8  1  0.476  0.226  0.250  1.0
  Li  Li9  1  0.024  0.274  0.750  1.0
  Li  Li10  1  0.524  0.774  0.750  1.0
  Li  Li11  1  0.976  0.726  0.250  1.0
  Li  Li12  1  0.250  0.658  0.408  1.0
  Li  Li13  1  0.750  0.842  0.092  1.0
  Li  Li14  1  0.750  0.342  0.592  1.0
  Li  Li15  1  0.250  0.158  0.908  1.0
  Ta  Ta16  1  0.669  0.419  0.250  1.0
  Ta  Ta17  1  0.831  0.081  0.750  1.0
  Ta  Ta18  1  0.331  0.581  0.750  1.0
  Ta  Ta19  1  0.169  0.919  0.250  1.0
  N  N20  1  0.867  0.750  0.617  1.0
  N  N21  1  0.633  0.250  0.883  1.0
  N  N22  1  0.133  0.250  0.383  1.0
  N  N23  1  0.367  0.750  0.117  1.0
  N  N24  1  0.461  0.518  0.307  1.0
  N  N25  1  0.039  0.346  0.058  1.0
  N  N26  1  0.788  0.982  0.442  1.0
  N  N27  1  0.712  0.154  0.193  1.0
  N  N28  1  0.539  0.482  0.693  1.0
  N  N29  1  0.961  0.654  0.942  1.0
  N  N30  1  0.212  0.018  0.558  1.0
  N  N31  1  0.288  0.846  0.807  1.0
[/CIF]
.