The structure described by Li3ZrN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. Zr(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing ZrN4 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 Zr(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Li3ZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.822
_cell_length_b   10.187
_cell_length_c   10.187
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   528.558
_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  0.208  0.061  0.000  1.0
  Li  Li1  1  0.792  0.769  0.500  1.0
  Li  Li2  1  0.792  0.439  0.793  1.0
  Li  Li3  1  0.208  0.731  0.707  1.0
  Li  Li4  1  0.207  0.793  0.268  1.0
  Li  Li5  1  0.793  0.707  0.062  1.0
  Li  Li6  1  0.207  0.000  0.438  1.0
  Li  Li7  1  0.793  0.500  0.232  1.0
  Li  Li8  1  0.670  0.062  0.731  1.0
  Li  Li9  1  0.670  0.268  0.439  1.0
  Li  Li10  1  0.330  0.232  0.769  1.0
  Li  Li11  1  0.330  0.438  0.061  1.0
  Li  Li12  1  0.792  0.939  1.000  1.0
  Li  Li13  1  0.208  0.231  0.500  1.0
  Li  Li14  1  0.208  0.561  0.207  1.0
  Li  Li15  1  0.792  0.269  0.293  1.0
  Li  Li16  1  0.793  0.207  0.732  1.0
  Li  Li17  1  0.207  0.293  0.938  1.0
  Li  Li18  1  0.793  1.000  0.562  1.0
  Li  Li19  1  0.207  0.500  0.768  1.0
  Li  Li20  1  0.330  0.938  0.269  1.0
  Li  Li21  1  0.330  0.732  0.561  1.0
  Li  Li22  1  0.670  0.768  0.231  1.0
  Li  Li23  1  0.670  0.562  0.939  1.0
  Zr  Zr24  1  0.243  0.000  0.743  1.0
  Zr  Zr25  1  0.757  0.743  0.757  1.0
  Zr  Zr26  1  0.757  0.500  0.500  1.0
  Zr  Zr27  1  0.243  0.757  0.000  1.0
  Zr  Zr28  1  0.757  0.000  0.257  1.0
  Zr  Zr29  1  0.243  0.257  0.243  1.0
  Zr  Zr30  1  0.243  0.500  0.500  1.0
  Zr  Zr31  1  0.757  0.243  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  0.992  0.750  1.0
  N  N37  1  0.500  0.508  0.250  1.0
  N  N38  1  0.000  0.250  0.742  1.0
  N  N39  1  0.000  0.750  0.758  1.0
  N  N40  1  0.516  0.742  0.508  1.0
  N  N41  1  0.484  0.758  0.992  1.0
  N  N42  1  0.500  0.008  0.250  1.0
  N  N43  1  0.500  0.492  0.750  1.0
  N  N44  1  0.000  0.750  0.258  1.0
  N  N45  1  0.000  0.250  0.242  1.0
  N  N46  1  0.484  0.258  0.492  1.0
  N  N47  1  0.516  0.242  0.008  1.0
[/CIF]
.
The structure described by Li3ZrN2 crystallizes in the cubic Ia-3 space group. Li(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. Zr(1) is bonded to one N(1) and three equivalent N(2) atoms to form corner-sharing ZrN4 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 Zr(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Li3ZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.822
_cell_length_b   10.187
_cell_length_c   10.187
_cell_angle_alpha   90.000
_cell_angle_beta   125.264
_cell_angle_gamma   54.736
_symmetry_Int_Tables_number   1
_cell_volume   528.558
_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  0.208  0.061  0.000  1.0
  Li  Li1  1  0.792  0.769  0.500  1.0
  Li  Li2  1  0.792  0.439  0.793  1.0
  Li  Li3  1  0.208  0.731  0.707  1.0
  Li  Li4  1  0.207  0.793  0.268  1.0
  Li  Li5  1  0.793  0.707  0.062  1.0
  Li  Li6  1  0.207  0.000  0.438  1.0
  Li  Li7  1  0.793  0.500  0.232  1.0
  Li  Li8  1  0.670  0.062  0.731  1.0
  Li  Li9  1  0.670  0.268  0.439  1.0
  Li  Li10  1  0.330  0.232  0.769  1.0
  Li  Li11  1  0.330  0.438  0.061  1.0
  Li  Li12  1  0.792  0.939  1.000  1.0
  Li  Li13  1  0.208  0.231  0.500  1.0
  Li  Li14  1  0.208  0.561  0.207  1.0
  Li  Li15  1  0.792  0.269  0.293  1.0
  Li  Li16  1  0.793  0.207  0.732  1.0
  Li  Li17  1  0.207  0.293  0.938  1.0
  Li  Li18  1  0.793  1.000  0.562  1.0
  Li  Li19  1  0.207  0.500  0.768  1.0
  Li  Li20  1  0.330  0.938  0.269  1.0
  Li  Li21  1  0.330  0.732  0.561  1.0
  Li  Li22  1  0.670  0.768  0.231  1.0
  Li  Li23  1  0.670  0.562  0.939  1.0
  Zr  Zr24  1  0.243  0.000  0.743  1.0
  Zr  Zr25  1  0.757  0.743  0.757  1.0
  Zr  Zr26  1  0.757  0.500  0.500  1.0
  Zr  Zr27  1  0.243  0.757  0.000  1.0
  Zr  Zr28  1  0.757  0.000  0.257  1.0
  Zr  Zr29  1  0.243  0.257  0.243  1.0
  Zr  Zr30  1  0.243  0.500  0.500  1.0
  Zr  Zr31  1  0.757  0.243  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  0.992  0.750  1.0
  N  N37  1  0.500  0.508  0.250  1.0
  N  N38  1  0.000  0.250  0.742  1.0
  N  N39  1  0.000  0.750  0.758  1.0
  N  N40  1  0.516  0.742  0.508  1.0
  N  N41  1  0.484  0.758  0.992  1.0
  N  N42  1  0.500  0.008  0.250  1.0
  N  N43  1  0.500  0.492  0.750  1.0
  N  N44  1  0.000  0.750  0.258  1.0
  N  N45  1  0.000  0.250  0.242  1.0
  N  N46  1  0.484  0.258  0.492  1.0
  N  N47  1  0.516  0.242  0.008  1.0
[/CIF]
.