The material described by NbO2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted corner-sharing NbO4 trigonal pyramids. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent Nb(1)O4 trigonal pyramids and edges with two equivalent Nb(2)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_NbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.638
_cell_length_b   11.638
_cell_length_c   11.638
_cell_angle_alpha   94.810
_cell_angle_beta   94.810
_cell_angle_gamma   146.337
_symmetry_Int_Tables_number   1
_cell_volume   836.271
_cell_formula_units_Z   16
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  0.243  0.591  0.792  1.0
  Nb  Nb1  1  0.209  0.605  0.138  1.0
  Nb  Nb2  1  0.701  0.993  0.152  1.0
  Nb  Nb3  1  0.467  0.071  0.862  1.0
  Nb  Nb4  1  0.007  0.159  0.708  1.0
  Nb  Nb5  1  0.929  0.791  0.396  1.0
  Nb  Nb6  1  0.855  0.217  0.896  1.0
  Nb  Nb7  1  0.451  0.299  0.292  1.0
  Nb  Nb8  1  0.841  0.549  0.848  1.0
  Nb  Nb9  1  0.395  0.533  0.604  1.0
  Nb  Nb10  1  0.041  0.145  0.362  1.0
  Nb  Nb11  1  0.321  0.959  0.104  1.0
  Nb  Nb12  1  0.783  0.679  0.638  1.0
  Nb  Nb13  1  0.799  0.451  0.208  1.0
  Nb  Nb14  1  0.549  0.757  0.348  1.0
  Nb  Nb15  1  0.409  0.201  0.652  1.0
  O  O16  1  0.434  0.407  0.214  1.0
  O  O17  1  0.950  0.778  0.785  1.0
  O  O18  1  0.521  0.947  0.866  1.0
  O  O19  1  0.657  0.943  0.473  1.0
  O  O20  1  0.836  0.050  0.828  1.0
  O  O21  1  0.053  0.920  0.574  1.0
  O  O22  1  0.593  0.807  0.027  1.0
  O  O23  1  0.080  0.654  0.134  1.0
  O  O24  1  0.300  0.972  0.715  1.0
  O  O25  1  0.729  0.803  0.634  1.0
  O  O26  1  0.222  0.008  0.172  1.0
  O  O27  1  0.346  0.479  0.426  1.0
  O  O28  1  0.577  0.220  0.041  1.0
  O  O29  1  0.470  0.929  0.143  1.0
  O  O30  1  0.071  0.213  0.541  1.0
  O  O31  1  0.780  0.566  0.973  1.0
  O  O32  1  0.470  0.184  0.527  1.0
  O  O33  1  0.992  0.164  0.215  1.0
  O  O34  1  0.673  0.530  0.459  1.0
  O  O35  1  0.170  0.096  0.366  1.0
  O  O36  1  0.414  0.700  0.672  1.0
  O  O37  1  0.904  0.271  0.074  1.0
  O  O38  1  0.463  0.423  0.643  1.0
  O  O39  1  0.816  0.343  0.286  1.0
  O  O40  1  0.197  0.830  0.926  1.0
  O  O41  1  0.780  0.821  0.357  1.0
  O  O42  1  0.787  0.327  0.857  1.0
  O  O43  1  0.193  0.220  0.786  1.0
  O  O44  1  0.028  0.742  0.328  1.0
  O  O45  1  0.057  0.530  0.714  1.0
  O  O46  1  0.258  0.586  0.285  1.0
  O  O47  1  0.179  0.537  0.959  1.0
[/CIF]
.
The material described by NbO2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted corner-sharing NbO4 trigonal pyramids. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent Nb(1)O4 trigonal pyramids and edges with two equivalent Nb(2)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_NbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.638
_cell_length_b   11.638
_cell_length_c   11.638
_cell_angle_alpha   94.810
_cell_angle_beta   94.810
_cell_angle_gamma   146.337
_symmetry_Int_Tables_number   1
_cell_volume   836.271
_cell_formula_units_Z   16
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  0.243  0.591  0.792  1.0
  Nb  Nb1  1  0.209  0.605  0.138  1.0
  Nb  Nb2  1  0.701  0.993  0.152  1.0
  Nb  Nb3  1  0.467  0.071  0.862  1.0
  Nb  Nb4  1  0.007  0.159  0.708  1.0
  Nb  Nb5  1  0.929  0.791  0.396  1.0
  Nb  Nb6  1  0.855  0.217  0.896  1.0
  Nb  Nb7  1  0.451  0.299  0.292  1.0
  Nb  Nb8  1  0.841  0.549  0.848  1.0
  Nb  Nb9  1  0.395  0.533  0.604  1.0
  Nb  Nb10  1  0.041  0.145  0.362  1.0
  Nb  Nb11  1  0.321  0.959  0.104  1.0
  Nb  Nb12  1  0.783  0.679  0.638  1.0
  Nb  Nb13  1  0.799  0.451  0.208  1.0
  Nb  Nb14  1  0.549  0.757  0.348  1.0
  Nb  Nb15  1  0.409  0.201  0.652  1.0
  O  O16  1  0.434  0.407  0.214  1.0
  O  O17  1  0.950  0.778  0.785  1.0
  O  O18  1  0.521  0.947  0.866  1.0
  O  O19  1  0.657  0.943  0.473  1.0
  O  O20  1  0.836  0.050  0.828  1.0
  O  O21  1  0.053  0.920  0.574  1.0
  O  O22  1  0.593  0.807  0.027  1.0
  O  O23  1  0.080  0.654  0.134  1.0
  O  O24  1  0.300  0.972  0.715  1.0
  O  O25  1  0.729  0.803  0.634  1.0
  O  O26  1  0.222  0.008  0.172  1.0
  O  O27  1  0.346  0.479  0.426  1.0
  O  O28  1  0.577  0.220  0.041  1.0
  O  O29  1  0.470  0.929  0.143  1.0
  O  O30  1  0.071  0.213  0.541  1.0
  O  O31  1  0.780  0.566  0.973  1.0
  O  O32  1  0.470  0.184  0.527  1.0
  O  O33  1  0.992  0.164  0.215  1.0
  O  O34  1  0.673  0.530  0.459  1.0
  O  O35  1  0.170  0.096  0.366  1.0
  O  O36  1  0.414  0.700  0.672  1.0
  O  O37  1  0.904  0.271  0.074  1.0
  O  O38  1  0.463  0.423  0.643  1.0
  O  O39  1  0.816  0.343  0.286  1.0
  O  O40  1  0.197  0.830  0.926  1.0
  O  O41  1  0.780  0.821  0.357  1.0
  O  O42  1  0.787  0.327  0.857  1.0
  O  O43  1  0.193  0.220  0.786  1.0
  O  O44  1  0.028  0.742  0.328  1.0
  O  O45  1  0.057  0.530  0.714  1.0
  O  O46  1  0.258  0.586  0.285  1.0
  O  O47  1  0.179  0.537  0.959  1.0
[/CIF]
.