The crystal structure described by Nb2ZnN4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Nb(1) is bonded to six equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra and edges with six equivalent Nb(1)N6 octahedra. Zn(1) is bonded to four equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with twelve equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles are 58°. N(1) is bonded to three equivalent Nb(1) and one Zn(1) atom to form a mixture of distorted edge and corner-sharing NNb3Zn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2ZnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.235
_cell_length_b   6.235
_cell_length_c   6.235
_cell_angle_alpha   90.077
_cell_angle_beta   119.956
_cell_angle_gamma   119.956
_symmetry_Int_Tables_number   1
_cell_volume   171.508
_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
  Nb  Nb0  1  0.750  0.500  0.250  1.0
  Nb  Nb1  1  0.250  0.000  0.250  1.0
  Nb  Nb2  1  0.250  1.000  0.750  1.0
  Nb  Nb3  1  0.750  0.000  0.250  1.0
  Zn  Zn4  1  0.500  0.625  0.625  1.0
  Zn  Zn5  1  0.000  0.375  0.875  1.0
  N  N6  1  0.730  0.239  0.010  1.0
  N  N7  1  0.270  0.780  0.010  1.0
  N  N8  1  0.230  0.760  0.489  1.0
  N  N9  1  0.770  0.760  0.030  1.0
  N  N10  1  0.770  0.761  0.490  1.0
  N  N11  1  0.230  0.220  0.490  1.0
  N  N12  1  0.730  0.240  0.470  1.0
  N  N13  1  0.270  0.240  0.011  1.0
[/CIF]
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The crystal structure described by Nb2ZnN4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Nb(1) is bonded to six equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra and edges with six equivalent Nb(1)N6 octahedra. Zn(1) is bonded to four equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with twelve equivalent Nb(1)N6 octahedra. The corner-sharing octahedral tilt angles are 58°. N(1) is bonded to three equivalent Nb(1) and one Zn(1) atom to form a mixture of distorted edge and corner-sharing NNb3Zn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2ZnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.235
_cell_length_b   6.235
_cell_length_c   6.235
_cell_angle_alpha   90.077
_cell_angle_beta   119.956
_cell_angle_gamma   119.956
_symmetry_Int_Tables_number   1
_cell_volume   171.508
_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
  Nb  Nb0  1  0.750  0.500  0.250  1.0
  Nb  Nb1  1  0.250  0.000  0.250  1.0
  Nb  Nb2  1  0.250  1.000  0.750  1.0
  Nb  Nb3  1  0.750  0.000  0.250  1.0
  Zn  Zn4  1  0.500  0.625  0.625  1.0
  Zn  Zn5  1  0.000  0.375  0.875  1.0
  N  N6  1  0.730  0.239  0.010  1.0
  N  N7  1  0.270  0.780  0.010  1.0
  N  N8  1  0.230  0.760  0.489  1.0
  N  N9  1  0.770  0.760  0.030  1.0
  N  N10  1  0.770  0.761  0.490  1.0
  N  N11  1  0.230  0.220  0.490  1.0
  N  N12  1  0.730  0.240  0.470  1.0
  N  N13  1  0.270  0.240  0.011  1.0
[/CIF]
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