The material described by ZrNb4CN4 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(4) atoms to form ZrC3N3 octahedra that share corners with three equivalent Nb(1)C3N3 octahedra, corners with three equivalent Nb(4)N6 octahedra, edges with three equivalent Nb(1)C3N3 octahedra, edges with three equivalent Nb(4)N6 octahedra, and edges with six equivalent Zr(1)C3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form NbC3N3 octahedra that share corners with three equivalent Zr(1)C3N3 octahedra, corners with three equivalent Nb(2)N6 octahedra, edges with three equivalent Zr(1)C3N3 octahedra, edges with three equivalent Nb(2)N6 octahedra, and edges with six equivalent Nb(1)C3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Nb site, Nb(2) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form NbN6 octahedra that share corners with three equivalent Nb(1)C3N3 octahedra, corners with three equivalent Nb(3)N6 octahedra, edges with three equivalent Nb(1)C3N3 octahedra, edges with three equivalent Nb(3)N6 octahedra, and edges with six equivalent Nb(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third Nb site, Nb(3) is bonded to three equivalent N(2) and three equivalent N(3) atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Nb site, Nb(4) is bonded to three equivalent N(3) and three equivalent N(4) atoms to form NbN6 octahedra that share corners with three equivalent Zr(1)C3N3 octahedra, corners with three equivalent Nb(3)N6 octahedra, edges with three equivalent Zr(1)C3N3 octahedra, edges with three equivalent Nb(3)N6 octahedra, and edges with six equivalent Nb(4)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. C(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent N(1)Nb6 octahedra, corners with three equivalent N(4)Zr3Nb3 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent N(4)Zr3Nb3 octahedra, and edges with six equivalent C(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are four inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form NNb6 octahedra that share corners with three equivalent C(1)Zr3Nb3 octahedra, corners with three equivalent N(2)Nb6 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent N(2)Nb6 octahedra, and edges with six equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to three equivalent Nb(2) and three equivalent Nb(3) atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N site, N(3) is bonded to three equivalent Nb(3) and three equivalent Nb(4) atoms to form NNb6 octahedra that share corners with three equivalent N(2)Nb6 octahedra, corners with three equivalent N(4)Zr3Nb3 octahedra, edges with three equivalent N(2)Nb6 octahedra, edges with three equivalent N(4)Zr3Nb3 octahedra, and edges with six equivalent N(3)Nb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth N site, N(4) is bonded to three equivalent Zr(1) and three equivalent Nb(4) atoms to form NZr3Nb3 octahedra that share corners with three equivalent C(1)Zr3Nb3 octahedra, corners with three equivalent N(3)Nb6 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent N(3)Nb6 octahedra, and edges with six equivalent N(4)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_ZrNb4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.141
_cell_length_b   13.141
_cell_length_c   13.141
_cell_angle_alpha   13.905
_cell_angle_beta   13.905
_cell_angle_gamma   13.905
_symmetry_Int_Tables_number   1
_cell_volume   114.059
_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  0.699  0.699  0.699  1.0
  Nb  Nb1  1  0.300  0.300  0.300  1.0
  Nb  Nb2  1  0.899  0.899  0.899  1.0
  Nb  Nb3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  0.103  0.103  0.103  1.0
  C  C5  1  0.998  0.998  0.998  1.0
  N  N6  1  0.598  0.598  0.598  1.0
  N  N7  1  0.199  0.199  0.199  1.0
  N  N8  1  0.802  0.802  0.802  1.0
  N  N9  1  0.403  0.403  0.403  1.0
[/CIF]
.
The material described by ZrNb4CN4 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(4) atoms to form ZrC3N3 octahedra that share corners with three equivalent Nb(1)C3N3 octahedra, corners with three equivalent Nb(4)N6 octahedra, edges with three equivalent Nb(1)C3N3 octahedra, edges with three equivalent Nb(4)N6 octahedra, and edges with six equivalent Zr(1)C3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form NbC3N3 octahedra that share corners with three equivalent Zr(1)C3N3 octahedra, corners with three equivalent Nb(2)N6 octahedra, edges with three equivalent Zr(1)C3N3 octahedra, edges with three equivalent Nb(2)N6 octahedra, and edges with six equivalent Nb(1)C3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Nb site, Nb(2) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form NbN6 octahedra that share corners with three equivalent Nb(1)C3N3 octahedra, corners with three equivalent Nb(3)N6 octahedra, edges with three equivalent Nb(1)C3N3 octahedra, edges with three equivalent Nb(3)N6 octahedra, and edges with six equivalent Nb(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third Nb site, Nb(3) is bonded to three equivalent N(2) and three equivalent N(3) atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Nb site, Nb(4) is bonded to three equivalent N(3) and three equivalent N(4) atoms to form NbN6 octahedra that share corners with three equivalent Zr(1)C3N3 octahedra, corners with three equivalent Nb(3)N6 octahedra, edges with three equivalent Zr(1)C3N3 octahedra, edges with three equivalent Nb(3)N6 octahedra, and edges with six equivalent Nb(4)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. C(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent N(1)Nb6 octahedra, corners with three equivalent N(4)Zr3Nb3 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent N(4)Zr3Nb3 octahedra, and edges with six equivalent C(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are four inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form NNb6 octahedra that share corners with three equivalent C(1)Zr3Nb3 octahedra, corners with three equivalent N(2)Nb6 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent N(2)Nb6 octahedra, and edges with six equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to three equivalent Nb(2) and three equivalent Nb(3) atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N site, N(3) is bonded to three equivalent Nb(3) and three equivalent Nb(4) atoms to form NNb6 octahedra that share corners with three equivalent N(2)Nb6 octahedra, corners with three equivalent N(4)Zr3Nb3 octahedra, edges with three equivalent N(2)Nb6 octahedra, edges with three equivalent N(4)Zr3Nb3 octahedra, and edges with six equivalent N(3)Nb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth N site, N(4) is bonded to three equivalent Zr(1) and three equivalent Nb(4) atoms to form NZr3Nb3 octahedra that share corners with three equivalent C(1)Zr3Nb3 octahedra, corners with three equivalent N(3)Nb6 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent N(3)Nb6 octahedra, and edges with six equivalent N(4)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_ZrNb4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.141
_cell_length_b   13.141
_cell_length_c   13.141
_cell_angle_alpha   13.905
_cell_angle_beta   13.905
_cell_angle_gamma   13.905
_symmetry_Int_Tables_number   1
_cell_volume   114.059
_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  0.699  0.699  0.699  1.0
  Nb  Nb1  1  0.300  0.300  0.300  1.0
  Nb  Nb2  1  0.899  0.899  0.899  1.0
  Nb  Nb3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  0.103  0.103  0.103  1.0
  C  C5  1  0.998  0.998  0.998  1.0
  N  N6  1  0.598  0.598  0.598  1.0
  N  N7  1  0.199  0.199  0.199  1.0
  N  N8  1  0.802  0.802  0.802  1.0
  N  N9  1  0.403  0.403  0.403  1.0
[/CIF]
.