The structure described by LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form edge-sharing ZrN6 octahedra. 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 4-62°. 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   3.301
_cell_length_b   3.302
_cell_length_c   5.427
_cell_angle_alpha   88.175
_cell_angle_beta   88.731
_cell_angle_gamma   59.988
_symmetry_Int_Tables_number   1
_cell_volume   51.199
_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  0.671  0.676  0.532  1.0
  Zr  Zr1  1  0.998  0.997  0.974  1.0
  N  N2  1  0.662  0.655  0.163  1.0
  N  N3  1  0.335  0.339  0.749  1.0
[/CIF]
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The structure described by LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form edge-sharing ZrN6 octahedra. 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 4-62°. 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   3.301
_cell_length_b   3.302
_cell_length_c   5.427
_cell_angle_alpha   88.175
_cell_angle_beta   88.731
_cell_angle_gamma   59.988
_symmetry_Int_Tables_number   1
_cell_volume   51.199
_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  0.671  0.676  0.532  1.0
  Zr  Zr1  1  0.998  0.997  0.974  1.0
  N  N2  1  0.662  0.655  0.163  1.0
  N  N3  1  0.335  0.339  0.749  1.0
[/CIF]
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