The compound described by Na3NbN2 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one N(2) atom. In the second Na site, Na(2) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Nb(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing NNa5Nb octahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the CIF file [CIF]
data_Na3NbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.216
_cell_length_b   10.459
_cell_length_c   6.909
_cell_angle_alpha   90.000
_cell_angle_beta   102.951
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.779
_cell_formula_units_Z   4
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
  Na  Na0  1  0.210  0.987  0.807  1.0
  Na  Na1  1  0.790  0.487  0.693  1.0
  Na  Na2  1  0.790  0.013  0.193  1.0
  Na  Na3  1  0.210  0.513  0.307  1.0
  Na  Na4  1  0.290  0.523  0.827  1.0
  Na  Na5  1  0.710  0.023  0.673  1.0
  Na  Na6  1  0.710  0.477  0.173  1.0
  Na  Na7  1  0.290  0.977  0.327  1.0
  Na  Na8  1  0.553  0.247  0.883  1.0
  Na  Na9  1  0.447  0.747  0.617  1.0
  Na  Na10  1  0.447  0.753  0.117  1.0
  Na  Na11  1  0.553  0.253  0.383  1.0
  Nb  Nb12  1  0.088  0.241  0.530  1.0
  Nb  Nb13  1  0.912  0.741  0.970  1.0
  Nb  Nb14  1  0.912  0.759  0.470  1.0
  Nb  Nb15  1  0.088  0.259  0.030  1.0
  N  N16  1  0.083  0.753  0.756  1.0
  N  N17  1  0.917  0.253  0.744  1.0
  N  N18  1  0.917  0.247  0.244  1.0
  N  N19  1  0.083  0.747  0.256  1.0
  N  N20  1  0.659  0.638  0.912  1.0
  N  N21  1  0.341  0.138  0.588  1.0
  N  N22  1  0.341  0.362  0.088  1.0
  N  N23  1  0.659  0.862  0.412  1.0
[/CIF]
.
The compound described by Na3NbN2 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one N(2) atom. In the second Na site, Na(2) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Nb(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing NNa5Nb octahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the CIF file [CIF]
data_Na3NbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.216
_cell_length_b   10.459
_cell_length_c   6.909
_cell_angle_alpha   90.000
_cell_angle_beta   102.951
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.779
_cell_formula_units_Z   4
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
  Na  Na0  1  0.210  0.987  0.807  1.0
  Na  Na1  1  0.790  0.487  0.693  1.0
  Na  Na2  1  0.790  0.013  0.193  1.0
  Na  Na3  1  0.210  0.513  0.307  1.0
  Na  Na4  1  0.290  0.523  0.827  1.0
  Na  Na5  1  0.710  0.023  0.673  1.0
  Na  Na6  1  0.710  0.477  0.173  1.0
  Na  Na7  1  0.290  0.977  0.327  1.0
  Na  Na8  1  0.553  0.247  0.883  1.0
  Na  Na9  1  0.447  0.747  0.617  1.0
  Na  Na10  1  0.447  0.753  0.117  1.0
  Na  Na11  1  0.553  0.253  0.383  1.0
  Nb  Nb12  1  0.088  0.241  0.530  1.0
  Nb  Nb13  1  0.912  0.741  0.970  1.0
  Nb  Nb14  1  0.912  0.759  0.470  1.0
  Nb  Nb15  1  0.088  0.259  0.030  1.0
  N  N16  1  0.083  0.753  0.756  1.0
  N  N17  1  0.917  0.253  0.744  1.0
  N  N18  1  0.917  0.247  0.244  1.0
  N  N19  1  0.083  0.747  0.256  1.0
  N  N20  1  0.659  0.638  0.912  1.0
  N  N21  1  0.341  0.138  0.588  1.0
  N  N22  1  0.341  0.362  0.088  1.0
  N  N23  1  0.659  0.862  0.412  1.0
[/CIF]
.