The structure described by Nb5N6 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent N(1) atoms to form a mixture of edge and corner-sharing NbN6 octahedra. In the second Nb site, Nb(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. N(1) is bonded to two equivalent Nb(1) and three equivalent Nb(2) atoms to form a mixture of edge, corner, and face-sharing NNb5 square pyramids. is represented by the CIF file [CIF]
data_Nb5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.250
_cell_length_b   5.250
_cell_length_c   10.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   250.356
_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  0.333  0.667  0.500  1.0
  Nb  Nb1  1  0.667  0.333  0.000  1.0
  Nb  Nb2  1  0.667  0.333  0.500  1.0
  Nb  Nb3  1  0.333  0.667  0.000  1.0
  Nb  Nb4  1  0.676  0.000  0.750  1.0
  Nb  Nb5  1  0.676  0.676  0.250  1.0
  Nb  Nb6  1  0.000  0.324  0.250  1.0
  Nb  Nb7  1  0.000  0.676  0.750  1.0
  Nb  Nb8  1  0.324  0.324  0.750  1.0
  Nb  Nb9  1  0.324  0.000  0.250  1.0
  N  N10  1  0.341  0.341  0.378  1.0
  N  N11  1  0.659  0.000  0.378  1.0
  N  N12  1  0.000  0.659  0.378  1.0
  N  N13  1  0.000  0.341  0.878  1.0
  N  N14  1  0.659  0.000  0.122  1.0
  N  N15  1  0.659  0.659  0.878  1.0
  N  N16  1  0.341  0.000  0.878  1.0
  N  N17  1  0.659  0.659  0.622  1.0
  N  N18  1  0.000  0.341  0.622  1.0
  N  N19  1  0.000  0.659  0.122  1.0
  N  N20  1  0.341  0.000  0.622  1.0
  N  N21  1  0.341  0.341  0.122  1.0
[/CIF]
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The structure described by Nb5N6 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent N(1) atoms to form a mixture of edge and corner-sharing NbN6 octahedra. In the second Nb site, Nb(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. N(1) is bonded to two equivalent Nb(1) and three equivalent Nb(2) atoms to form a mixture of edge, corner, and face-sharing NNb5 square pyramids. is represented by the CIF file [CIF]
data_Nb5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.250
_cell_length_b   5.250
_cell_length_c   10.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   250.356
_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  0.333  0.667  0.500  1.0
  Nb  Nb1  1  0.667  0.333  0.000  1.0
  Nb  Nb2  1  0.667  0.333  0.500  1.0
  Nb  Nb3  1  0.333  0.667  0.000  1.0
  Nb  Nb4  1  0.676  0.000  0.750  1.0
  Nb  Nb5  1  0.676  0.676  0.250  1.0
  Nb  Nb6  1  0.000  0.324  0.250  1.0
  Nb  Nb7  1  0.000  0.676  0.750  1.0
  Nb  Nb8  1  0.324  0.324  0.750  1.0
  Nb  Nb9  1  0.324  0.000  0.250  1.0
  N  N10  1  0.341  0.341  0.378  1.0
  N  N11  1  0.659  0.000  0.378  1.0
  N  N12  1  0.000  0.659  0.378  1.0
  N  N13  1  0.000  0.341  0.878  1.0
  N  N14  1  0.659  0.000  0.122  1.0
  N  N15  1  0.659  0.659  0.878  1.0
  N  N16  1  0.341  0.000  0.878  1.0
  N  N17  1  0.659  0.659  0.622  1.0
  N  N18  1  0.000  0.341  0.622  1.0
  N  N19  1  0.000  0.659  0.122  1.0
  N  N20  1  0.341  0.000  0.622  1.0
  N  N21  1  0.341  0.341  0.122  1.0
[/CIF]
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