The compound described by Nb4N5 crystallizes in the tetragonal I4/m space group. Nb(1) is bonded to one N(1) and five equivalent N(2) atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Nb(1) atoms. In the second N site, N(2) is bonded to five equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NNb5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.311
_cell_length_b   5.357
_cell_length_c   5.357
_cell_angle_alpha   80.679
_cell_angle_beta   66.269
_cell_angle_gamma   66.269
_symmetry_Int_Tables_number   1
_cell_volume   103.676
_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
  Nb  Nb0  1  0.605  0.178  0.612  1.0
  Nb  Nb1  1  0.217  0.388  0.178  1.0
  Nb  Nb2  1  0.783  0.612  0.822  1.0
  Nb  Nb3  1  0.395  0.822  0.388  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.907  0.785  0.401  1.0
  N  N6  1  0.308  0.599  0.785  1.0
  N  N7  1  0.692  0.401  0.215  1.0
  N  N8  1  0.093  0.215  0.599  1.0
[/CIF]
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The compound described by Nb4N5 crystallizes in the tetragonal I4/m space group. Nb(1) is bonded to one N(1) and five equivalent N(2) atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Nb(1) atoms. In the second N site, N(2) is bonded to five equivalent Nb(1) atoms to form a mixture of edge and corner-sharing NNb5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.311
_cell_length_b   5.357
_cell_length_c   5.357
_cell_angle_alpha   80.679
_cell_angle_beta   66.269
_cell_angle_gamma   66.269
_symmetry_Int_Tables_number   1
_cell_volume   103.676
_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
  Nb  Nb0  1  0.605  0.178  0.612  1.0
  Nb  Nb1  1  0.217  0.388  0.178  1.0
  Nb  Nb2  1  0.783  0.612  0.822  1.0
  Nb  Nb3  1  0.395  0.822  0.388  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.907  0.785  0.401  1.0
  N  N6  1  0.308  0.599  0.785  1.0
  N  N7  1  0.692  0.401  0.215  1.0
  N  N8  1  0.093  0.215  0.599  1.0
[/CIF]
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