The structure described by LiZrN2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted LiN4 trigonal pyramids that share corners with six equivalent Zr(1)N6 octahedra, corners with six equivalent Li(1)N4 trigonal pyramids, and edges with three equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Li(1)N4 trigonal pyramids, edges with six equivalent Zr(1)N6 octahedra, and edges with three equivalent Li(1)N4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(1) and three equivalent Zr(1) atoms to form NLiZr3 tetrahedra that share corners with six equivalent N(2)Li3Zr3 octahedra, corners with six equivalent N(1)LiZr3 tetrahedra, and edges with three equivalent N(2)Li3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 5-59°. In the second N site, N(2) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form NLi3Zr3 octahedra that share corners with six equivalent N(1)LiZr3 tetrahedra, edges with six equivalent N(2)Li3Zr3 octahedra, and edges with three equivalent N(1)LiZr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.316
_cell_length_b   3.316
_cell_length_c   5.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   51.309
_cell_formula_units_Z   1
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  0.000  0.000  0.466  1.0
  Zr  Zr1  1  0.333  0.667  0.027  1.0
  N  N2  1  0.000  0.000  0.838  1.0
  N  N3  1  0.667  0.333  0.253  1.0
[/CIF]
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The structure described by LiZrN2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted LiN4 trigonal pyramids that share corners with six equivalent Zr(1)N6 octahedra, corners with six equivalent Li(1)N4 trigonal pyramids, and edges with three equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Li(1)N4 trigonal pyramids, edges with six equivalent Zr(1)N6 octahedra, and edges with three equivalent Li(1)N4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(1) and three equivalent Zr(1) atoms to form NLiZr3 tetrahedra that share corners with six equivalent N(2)Li3Zr3 octahedra, corners with six equivalent N(1)LiZr3 tetrahedra, and edges with three equivalent N(2)Li3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 5-59°. In the second N site, N(2) is bonded to three equivalent Li(1) and three equivalent Zr(1) atoms to form NLi3Zr3 octahedra that share corners with six equivalent N(1)LiZr3 tetrahedra, edges with six equivalent N(2)Li3Zr3 octahedra, and edges with three equivalent N(1)LiZr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.316
_cell_length_b   3.316
_cell_length_c   5.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   51.309
_cell_formula_units_Z   1
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  0.000  0.000  0.466  1.0
  Zr  Zr1  1  0.333  0.667  0.027  1.0
  N  N2  1  0.000  0.000  0.838  1.0
  N  N3  1  0.667  0.333  0.253  1.0
[/CIF]
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