The crystal structure described by Nb16N9 crystallizes in the orthorhombic Immm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Nb site, Nb(2) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing NbN5 square pyramids. In the third Nb site, Nb(3) is bonded in a square co-planar geometry to four equivalent N(1) atoms. In the fourth Nb site, Nb(4) is bonded in a T-shaped geometry to one N(2) and two equivalent N(1) atoms. In the fifth Nb site, Nb(5) is bonded in a square co-planar geometry to four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(1), one Nb(2), one Nb(4), one Nb(5), and two equivalent Nb(3) atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to two equivalent Nb(2) and four equivalent Nb(4) atoms to form edge-sharing NNb6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb16N9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.210
_cell_length_b   8.210
_cell_length_c   8.210
_cell_angle_alpha   136.196
_cell_angle_beta   114.498
_cell_angle_gamma   82.162
_symmetry_Int_Tables_number   1
_cell_volume   336.747
_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  0.378  0.632  0.254  1.0
  Nb  Nb1  1  0.378  0.123  0.746  1.0
  Nb  Nb2  1  0.756  0.000  0.756  1.0
  Nb  Nb3  1  0.622  0.368  0.746  1.0
  Nb  Nb4  1  0.622  0.877  0.254  1.0
  Nb  Nb5  1  0.997  0.748  0.249  1.0
  Nb  Nb6  1  0.872  0.127  0.254  1.0
  Nb  Nb7  1  0.003  0.252  0.751  1.0
  Nb  Nb8  1  0.872  0.618  0.746  1.0
  Nb  Nb9  1  0.249  0.500  0.749  1.0
  Nb  Nb10  1  0.128  0.873  0.746  1.0
  Nb  Nb11  1  0.244  0.000  0.244  1.0
  Nb  Nb12  1  0.128  0.382  0.254  1.0
  Nb  Nb13  1  0.501  0.252  0.249  1.0
  Nb  Nb14  1  0.499  0.748  0.751  1.0
  Nb  Nb15  1  0.751  0.500  0.251  1.0
  N  N16  1  0.874  0.375  0.999  1.0
  N  N17  1  0.874  0.876  0.500  1.0
  N  N18  1  0.126  0.124  0.500  1.0
  N  N19  1  0.126  0.625  0.001  1.0
  N  N20  1  0.376  0.876  0.001  1.0
  N  N21  1  0.376  0.375  0.500  1.0
  N  N22  1  0.624  0.625  0.500  1.0
  N  N23  1  0.624  0.124  0.999  1.0
  N  N24  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Nb16N9 crystallizes in the orthorhombic Immm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Nb site, Nb(2) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing NbN5 square pyramids. In the third Nb site, Nb(3) is bonded in a square co-planar geometry to four equivalent N(1) atoms. In the fourth Nb site, Nb(4) is bonded in a T-shaped geometry to one N(2) and two equivalent N(1) atoms. In the fifth Nb site, Nb(5) is bonded in a square co-planar geometry to four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(1), one Nb(2), one Nb(4), one Nb(5), and two equivalent Nb(3) atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to two equivalent Nb(2) and four equivalent Nb(4) atoms to form edge-sharing NNb6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb16N9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.210
_cell_length_b   8.210
_cell_length_c   8.210
_cell_angle_alpha   136.196
_cell_angle_beta   114.498
_cell_angle_gamma   82.162
_symmetry_Int_Tables_number   1
_cell_volume   336.747
_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  0.378  0.632  0.254  1.0
  Nb  Nb1  1  0.378  0.123  0.746  1.0
  Nb  Nb2  1  0.756  0.000  0.756  1.0
  Nb  Nb3  1  0.622  0.368  0.746  1.0
  Nb  Nb4  1  0.622  0.877  0.254  1.0
  Nb  Nb5  1  0.997  0.748  0.249  1.0
  Nb  Nb6  1  0.872  0.127  0.254  1.0
  Nb  Nb7  1  0.003  0.252  0.751  1.0
  Nb  Nb8  1  0.872  0.618  0.746  1.0
  Nb  Nb9  1  0.249  0.500  0.749  1.0
  Nb  Nb10  1  0.128  0.873  0.746  1.0
  Nb  Nb11  1  0.244  0.000  0.244  1.0
  Nb  Nb12  1  0.128  0.382  0.254  1.0
  Nb  Nb13  1  0.501  0.252  0.249  1.0
  Nb  Nb14  1  0.499  0.748  0.751  1.0
  Nb  Nb15  1  0.751  0.500  0.251  1.0
  N  N16  1  0.874  0.375  0.999  1.0
  N  N17  1  0.874  0.876  0.500  1.0
  N  N18  1  0.126  0.124  0.500  1.0
  N  N19  1  0.126  0.625  0.001  1.0
  N  N20  1  0.376  0.876  0.001  1.0
  N  N21  1  0.376  0.375  0.500  1.0
  N  N22  1  0.624  0.625  0.500  1.0
  N  N23  1  0.624  0.124  0.999  1.0
  N  N24  1  0.000  0.000  0.000  1.0
[/CIF]
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