The compound described by Nb3Zn3N crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnNb6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Nb6Zn6 cuboctahedra, corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with four equivalent Zn(2)Nb6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Nb6Zn6 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Zn site, Zn(2) is bonded to six equivalent Nb(1) and six equivalent Zn(1) atoms to form ZnNb6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, edges with six equivalent N(1)Nb6 octahedra, faces with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Nb6Zn6 cuboctahedra. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Nb6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.252
_cell_length_b   8.252
_cell_length_c   8.252
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   397.367
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.432  0.432  0.068  1.0
  Nb  Nb1  1  0.068  0.432  0.068  1.0
  Nb  Nb2  1  0.432  0.068  0.068  1.0
  Nb  Nb3  1  0.068  0.068  0.432  1.0
  Nb  Nb4  1  0.432  0.068  0.432  1.0
  Nb  Nb5  1  0.068  0.432  0.432  1.0
  Nb  Nb6  1  0.818  0.818  0.182  1.0
  Nb  Nb7  1  0.182  0.818  0.182  1.0
  Nb  Nb8  1  0.818  0.182  0.182  1.0
  Nb  Nb9  1  0.182  0.182  0.818  1.0
  Nb  Nb10  1  0.818  0.182  0.818  1.0
  Nb  Nb11  1  0.182  0.818  0.818  1.0
  Zn  Zn12  1  0.832  0.832  0.505  1.0
  Zn  Zn13  1  0.832  0.505  0.832  1.0
  Zn  Zn14  1  0.505  0.832  0.832  1.0
  Zn  Zn15  1  0.832  0.832  0.832  1.0
  Zn  Zn16  1  0.418  0.418  0.745  1.0
  Zn  Zn17  1  0.418  0.745  0.418  1.0
  Zn  Zn18  1  0.745  0.418  0.418  1.0
  Zn  Zn19  1  0.418  0.418  0.418  1.0
  Zn  Zn20  1  0.625  0.625  0.125  1.0
  Zn  Zn21  1  0.625  0.125  0.625  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.625  0.625  1.0
  N  N24  1  0.125  0.125  0.625  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.625  0.125  0.125  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.
The compound described by Nb3Zn3N crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnNb6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Nb6Zn6 cuboctahedra, corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with four equivalent Zn(2)Nb6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Nb6Zn6 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Zn site, Zn(2) is bonded to six equivalent Nb(1) and six equivalent Zn(1) atoms to form ZnNb6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, edges with six equivalent N(1)Nb6 octahedra, faces with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Nb6Zn6 cuboctahedra. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent Zn(1)Nb6Zn6 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent Zn(2)Nb6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Nb6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.252
_cell_length_b   8.252
_cell_length_c   8.252
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   397.367
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.432  0.432  0.068  1.0
  Nb  Nb1  1  0.068  0.432  0.068  1.0
  Nb  Nb2  1  0.432  0.068  0.068  1.0
  Nb  Nb3  1  0.068  0.068  0.432  1.0
  Nb  Nb4  1  0.432  0.068  0.432  1.0
  Nb  Nb5  1  0.068  0.432  0.432  1.0
  Nb  Nb6  1  0.818  0.818  0.182  1.0
  Nb  Nb7  1  0.182  0.818  0.182  1.0
  Nb  Nb8  1  0.818  0.182  0.182  1.0
  Nb  Nb9  1  0.182  0.182  0.818  1.0
  Nb  Nb10  1  0.818  0.182  0.818  1.0
  Nb  Nb11  1  0.182  0.818  0.818  1.0
  Zn  Zn12  1  0.832  0.832  0.505  1.0
  Zn  Zn13  1  0.832  0.505  0.832  1.0
  Zn  Zn14  1  0.505  0.832  0.832  1.0
  Zn  Zn15  1  0.832  0.832  0.832  1.0
  Zn  Zn16  1  0.418  0.418  0.745  1.0
  Zn  Zn17  1  0.418  0.745  0.418  1.0
  Zn  Zn18  1  0.745  0.418  0.418  1.0
  Zn  Zn19  1  0.418  0.418  0.418  1.0
  Zn  Zn20  1  0.625  0.625  0.125  1.0
  Zn  Zn21  1  0.625  0.125  0.625  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.625  0.625  1.0
  N  N24  1  0.125  0.125  0.625  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.625  0.125  0.125  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.