The material described by ZrNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form ZrC3N3 octahedra that share corners with six equivalent Nb(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Nb(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Nb(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form NbC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Nb(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. C(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with six equivalent N(1)Zr3Nb3 octahedra, edges with six equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent N(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. N(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form NZr3Nb3 octahedra that share corners with six equivalent C(1)Zr3Nb3 octahedra, edges with six equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent N(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF file [CIF]
data_ZrNbCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   5.620
_cell_length_c   5.620
_cell_angle_alpha   33.377
_cell_angle_beta   33.377
_cell_angle_gamma   33.377
_symmetry_Int_Tables_number   1
_cell_volume   47.849
_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
  Zr  Zr0  1  0.252  0.252  0.252  1.0
  Nb  Nb1  1  0.747  0.747  0.747  1.0
  C  C2  1  0.003  0.003  0.003  1.0
  N  N3  1  0.498  0.498  0.498  1.0
[/CIF]
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The material described by ZrNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form ZrC3N3 octahedra that share corners with six equivalent Nb(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Nb(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Nb(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form NbC3N3 octahedra that share corners with six equivalent Zr(1)C3N3 octahedra, edges with six equivalent Zr(1)C3N3 octahedra, and edges with six equivalent Nb(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. C(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with six equivalent N(1)Zr3Nb3 octahedra, edges with six equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent N(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. N(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form NZr3Nb3 octahedra that share corners with six equivalent C(1)Zr3Nb3 octahedra, edges with six equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent N(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF file [CIF]
data_ZrNbCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   5.620
_cell_length_c   5.620
_cell_angle_alpha   33.377
_cell_angle_beta   33.377
_cell_angle_gamma   33.377
_symmetry_Int_Tables_number   1
_cell_volume   47.849
_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
  Zr  Zr0  1  0.252  0.252  0.252  1.0
  Nb  Nb1  1  0.747  0.747  0.747  1.0
  C  C2  1  0.003  0.003  0.003  1.0
  N  N3  1  0.498  0.498  0.498  1.0
[/CIF]
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