The material described by HfZnN2 crystallizes in the trigonal P3m1 space group. Hf(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form HfN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with three equivalent Zn(1)N4 tetrahedra. Zn(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent Hf(1)N6 octahedra, corners with six equivalent Zn(1)N4 tetrahedra, and edges with three equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 7-63°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Hf(1) and one Zn(1) atom to form NHf3Zn tetrahedra that share corners with six equivalent N(2)Hf3Zn3 octahedra, corners with six equivalent N(1)Hf3Zn tetrahedra, and edges with three equivalent N(2)Hf3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the second N site, N(2) is bonded to three equivalent Hf(1) and three equivalent Zn(1) atoms to form NHf3Zn3 octahedra that share corners with six equivalent N(1)Hf3Zn tetrahedra, edges with six equivalent N(2)Hf3Zn3 octahedra, and edges with three equivalent N(1)Hf3Zn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   3.239
_cell_length_c   5.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   47.976
_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
  Hf  Hf0  1  0.667  0.333  0.793  1.0
  Zn  Zn1  1  0.000  0.000  0.343  1.0
  N  N2  1  0.000  0.000  0.977  1.0
  N  N3  1  0.333  0.667  0.540  1.0
[/CIF]
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The material described by HfZnN2 crystallizes in the trigonal P3m1 space group. Hf(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form HfN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with three equivalent Zn(1)N4 tetrahedra. Zn(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent Hf(1)N6 octahedra, corners with six equivalent Zn(1)N4 tetrahedra, and edges with three equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 7-63°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Hf(1) and one Zn(1) atom to form NHf3Zn tetrahedra that share corners with six equivalent N(2)Hf3Zn3 octahedra, corners with six equivalent N(1)Hf3Zn tetrahedra, and edges with three equivalent N(2)Hf3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the second N site, N(2) is bonded to three equivalent Hf(1) and three equivalent Zn(1) atoms to form NHf3Zn3 octahedra that share corners with six equivalent N(1)Hf3Zn tetrahedra, edges with six equivalent N(2)Hf3Zn3 octahedra, and edges with three equivalent N(1)Hf3Zn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   3.239
_cell_length_c   5.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   47.976
_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
  Hf  Hf0  1  0.667  0.333  0.793  1.0
  Zn  Zn1  1  0.000  0.000  0.343  1.0
  N  N2  1  0.000  0.000  0.977  1.0
  N  N3  1  0.333  0.667  0.540  1.0
[/CIF]
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