The compound described by Nb8N5 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a T-shaped geometry to one N(1) and two equivalent N(2) atoms. In the second Nb site, Nb(2) is bonded in a square co-planar geometry to four equivalent N(2) atoms. In the third Nb site, Nb(3) is bonded to one N(1) and four equivalent N(2) atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Nb(3) and four equivalent Nb(1) atoms to form edge-sharing NNb6 octahedra. In the second N site, N(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Nb(3) atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF file [CIF]
data_Nb8N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.371
_cell_length_b   5.371
_cell_length_c   6.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.274
_symmetry_Int_Tables_number   1
_cell_volume   168.822
_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  0.245  0.245  0.751  1.0
  Nb  Nb1  1  0.755  0.755  0.249  1.0
  Nb  Nb2  1  0.755  0.755  0.751  1.0
  Nb  Nb3  1  0.245  0.245  0.249  1.0
  Nb  Nb4  1  0.747  0.253  0.500  1.0
  Nb  Nb5  1  0.248  0.752  0.000  1.0
  Nb  Nb6  1  0.752  0.248  0.000  1.0
  Nb  Nb7  1  0.253  0.747  0.500  1.0
  N  N8  1  0.500  0.500  0.000  1.0
  N  N9  1  0.500  0.000  0.748  1.0
  N  N10  1  0.000  0.500  0.252  1.0
  N  N11  1  0.000  0.500  0.748  1.0
  N  N12  1  0.500  0.000  0.252  1.0
[/CIF]
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The compound described by Nb8N5 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a T-shaped geometry to one N(1) and two equivalent N(2) atoms. In the second Nb site, Nb(2) is bonded in a square co-planar geometry to four equivalent N(2) atoms. In the third Nb site, Nb(3) is bonded to one N(1) and four equivalent N(2) atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Nb(3) and four equivalent Nb(1) atoms to form edge-sharing NNb6 octahedra. In the second N site, N(2) is bonded to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Nb(3) atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF file [CIF]
data_Nb8N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.371
_cell_length_b   5.371
_cell_length_c   6.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.274
_symmetry_Int_Tables_number   1
_cell_volume   168.822
_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  0.245  0.245  0.751  1.0
  Nb  Nb1  1  0.755  0.755  0.249  1.0
  Nb  Nb2  1  0.755  0.755  0.751  1.0
  Nb  Nb3  1  0.245  0.245  0.249  1.0
  Nb  Nb4  1  0.747  0.253  0.500  1.0
  Nb  Nb5  1  0.248  0.752  0.000  1.0
  Nb  Nb6  1  0.752  0.248  0.000  1.0
  Nb  Nb7  1  0.253  0.747  0.500  1.0
  N  N8  1  0.500  0.500  0.000  1.0
  N  N9  1  0.500  0.000  0.748  1.0
  N  N10  1  0.000  0.500  0.252  1.0
  N  N11  1  0.000  0.500  0.748  1.0
  N  N12  1  0.500  0.000  0.252  1.0
[/CIF]
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