The crystal structure described by Li3IrN2 crystallizes in the monoclinic P2_1/c 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 in a 2-coordinate geometry to one N(1) and one N(2) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Ir(1) is bonded in a 2-coordinate geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NLi5Ir octahedra. The corner-sharing octahedral tilt angles are 62°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NLi5Ir pentagonal pyramids. The corner-sharing octahedral tilt angles range from 17-70°. is represented by the CIF card [CIF]
data_Li3IrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   8.137
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   103.756
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.210
_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  0.246  0.027  0.986  1.0
  Li  Li1  1  0.754  0.527  0.514  1.0
  Li  Li2  1  0.754  0.973  0.014  1.0
  Li  Li3  1  0.246  0.473  0.486  1.0
  Li  Li4  1  0.214  0.457  0.829  1.0
  Li  Li5  1  0.786  0.957  0.671  1.0
  Li  Li6  1  0.786  0.543  0.171  1.0
  Li  Li7  1  0.214  0.043  0.329  1.0
  Li  Li8  1  0.743  0.286  0.820  1.0
  Li  Li9  1  0.257  0.786  0.680  1.0
  Li  Li10  1  0.257  0.714  0.180  1.0
  Li  Li11  1  0.743  0.214  0.320  1.0
  Ir  Ir12  1  0.208  0.159  0.658  1.0
  Ir  Ir13  1  0.792  0.659  0.842  1.0
  Ir  Ir14  1  0.792  0.841  0.342  1.0
  Ir  Ir15  1  0.208  0.341  0.158  1.0
  N  N16  1  0.032  0.817  0.915  1.0
  N  N17  1  0.968  0.317  0.585  1.0
  N  N18  1  0.968  0.183  0.085  1.0
  N  N19  1  0.032  0.683  0.415  1.0
  N  N20  1  0.507  0.549  0.722  1.0
  N  N21  1  0.493  0.049  0.778  1.0
  N  N22  1  0.493  0.451  0.278  1.0
  N  N23  1  0.507  0.951  0.222  1.0
[/CIF]
.
The crystal structure described by Li3IrN2 crystallizes in the monoclinic P2_1/c 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 in a 2-coordinate geometry to one N(1) and one N(2) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Ir(1) is bonded in a 2-coordinate geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NLi5Ir octahedra. The corner-sharing octahedral tilt angles are 62°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NLi5Ir pentagonal pyramids. The corner-sharing octahedral tilt angles range from 17-70°. is represented by the CIF card [CIF]
data_Li3IrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   8.137
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   103.756
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.210
_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  0.246  0.027  0.986  1.0
  Li  Li1  1  0.754  0.527  0.514  1.0
  Li  Li2  1  0.754  0.973  0.014  1.0
  Li  Li3  1  0.246  0.473  0.486  1.0
  Li  Li4  1  0.214  0.457  0.829  1.0
  Li  Li5  1  0.786  0.957  0.671  1.0
  Li  Li6  1  0.786  0.543  0.171  1.0
  Li  Li7  1  0.214  0.043  0.329  1.0
  Li  Li8  1  0.743  0.286  0.820  1.0
  Li  Li9  1  0.257  0.786  0.680  1.0
  Li  Li10  1  0.257  0.714  0.180  1.0
  Li  Li11  1  0.743  0.214  0.320  1.0
  Ir  Ir12  1  0.208  0.159  0.658  1.0
  Ir  Ir13  1  0.792  0.659  0.842  1.0
  Ir  Ir14  1  0.792  0.841  0.342  1.0
  Ir  Ir15  1  0.208  0.341  0.158  1.0
  N  N16  1  0.032  0.817  0.915  1.0
  N  N17  1  0.968  0.317  0.585  1.0
  N  N18  1  0.968  0.183  0.085  1.0
  N  N19  1  0.032  0.683  0.415  1.0
  N  N20  1  0.507  0.549  0.722  1.0
  N  N21  1  0.493  0.049  0.778  1.0
  N  N22  1  0.493  0.451  0.278  1.0
  N  N23  1  0.507  0.951  0.222  1.0
[/CIF]
.