The material structure described by ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing ZrN6 pentagonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.209
_cell_length_b   3.209
_cell_length_c   5.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.201
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.667  0.333  0.745  1.0
  Zr  Zr1  1  0.333  0.667  0.255  1.0
  N  N2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing ZrN6 pentagonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N(2) is bonded to six equivalent Zr(1) atoms to form a mixture of edge, corner, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.209
_cell_length_b   3.209
_cell_length_c   5.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.201
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.667  0.333  0.745  1.0
  Zr  Zr1  1  0.333  0.667  0.255  1.0
  N  N2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.000  0.000  0.500  1.0
[/CIF]
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