The crystal structure described by NbO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded to one Nb(1) and three equivalent Nb(2) atoms to form a mixture of distorted edge and corner-sharing ONb4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.943
_cell_length_b   6.943
_cell_length_c   6.897
_cell_angle_alpha   69.369
_cell_angle_beta   69.369
_cell_angle_gamma   32.612
_symmetry_Int_Tables_number   1
_cell_volume   166.695
_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
  Nb  Nb0  1  0.911  0.911  0.156  1.0
  Nb  Nb1  1  0.807  0.807  0.766  1.0
  Nb  Nb2  1  0.193  0.193  0.234  1.0
  Nb  Nb3  1  0.089  0.089  0.844  1.0
  O  O4  1  0.936  0.936  0.833  1.0
  O  O5  1  0.361  0.361  0.172  1.0
  O  O6  1  0.861  0.861  0.486  1.0
  O  O7  1  0.735  0.735  0.153  1.0
  O  O8  1  0.265  0.265  0.847  1.0
  O  O9  1  0.139  0.139  0.514  1.0
  O  O10  1  0.639  0.639  0.828  1.0
  O  O11  1  0.064  0.064  0.167  1.0
[/CIF]
.
The crystal structure described by NbO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded to one Nb(1) and three equivalent Nb(2) atoms to form a mixture of distorted edge and corner-sharing ONb4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.943
_cell_length_b   6.943
_cell_length_c   6.897
_cell_angle_alpha   69.369
_cell_angle_beta   69.369
_cell_angle_gamma   32.612
_symmetry_Int_Tables_number   1
_cell_volume   166.695
_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
  Nb  Nb0  1  0.911  0.911  0.156  1.0
  Nb  Nb1  1  0.807  0.807  0.766  1.0
  Nb  Nb2  1  0.193  0.193  0.234  1.0
  Nb  Nb3  1  0.089  0.089  0.844  1.0
  O  O4  1  0.936  0.936  0.833  1.0
  O  O5  1  0.361  0.361  0.172  1.0
  O  O6  1  0.861  0.861  0.486  1.0
  O  O7  1  0.735  0.735  0.153  1.0
  O  O8  1  0.265  0.265  0.847  1.0
  O  O9  1  0.139  0.139  0.514  1.0
  O  O10  1  0.639  0.639  0.828  1.0
  O  O11  1  0.064  0.064  0.167  1.0
[/CIF]
.