The material structure described by NbO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/a space group. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to three equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.040
_cell_length_b   7.544
_cell_length_c   7.543
_cell_angle_alpha   80.773
_cell_angle_beta   66.402
_cell_angle_gamma   66.393
_symmetry_Int_Tables_number   1
_cell_volume   288.633
_cell_formula_units_Z   8
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  0.234  0.754  0.730  1.0
  Nb  Nb1  1  0.791  0.730  0.247  1.0
  Nb  Nb2  1  0.214  0.770  0.253  1.0
  Nb  Nb3  1  0.717  0.247  0.270  1.0
  Nb  Nb4  1  0.237  0.230  0.747  1.0
  Nb  Nb5  1  0.288  0.253  0.230  1.0
  Nb  Nb6  1  0.767  0.270  0.753  1.0
  Nb  Nb7  1  0.771  0.747  0.770  1.0
  O  O8  1  0.129  0.526  0.744  1.0
  O  O9  1  0.605  0.026  0.244  1.0
  O  O10  1  0.411  0.950  0.746  1.0
  O  O11  1  0.399  0.474  0.255  1.0
  O  O12  1  0.905  0.244  0.974  1.0
  O  O13  1  0.597  0.746  0.050  1.0
  O  O14  1  0.393  0.254  0.950  1.0
  O  O15  1  0.875  0.974  0.755  1.0
  O  O16  1  0.124  0.755  0.026  1.0
  O  O17  1  0.100  0.256  0.526  1.0
  O  O18  1  0.612  0.246  0.550  1.0
  O  O19  1  0.897  0.450  0.246  1.0
  O  O20  1  0.881  0.745  0.474  1.0
  O  O21  1  0.593  0.550  0.754  1.0
  O  O22  1  0.108  0.050  0.254  1.0
  O  O23  1  0.407  0.754  0.450  1.0
[/CIF]
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The material structure described by NbO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/a space group. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to three equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.040
_cell_length_b   7.544
_cell_length_c   7.543
_cell_angle_alpha   80.773
_cell_angle_beta   66.402
_cell_angle_gamma   66.393
_symmetry_Int_Tables_number   1
_cell_volume   288.633
_cell_formula_units_Z   8
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  0.234  0.754  0.730  1.0
  Nb  Nb1  1  0.791  0.730  0.247  1.0
  Nb  Nb2  1  0.214  0.770  0.253  1.0
  Nb  Nb3  1  0.717  0.247  0.270  1.0
  Nb  Nb4  1  0.237  0.230  0.747  1.0
  Nb  Nb5  1  0.288  0.253  0.230  1.0
  Nb  Nb6  1  0.767  0.270  0.753  1.0
  Nb  Nb7  1  0.771  0.747  0.770  1.0
  O  O8  1  0.129  0.526  0.744  1.0
  O  O9  1  0.605  0.026  0.244  1.0
  O  O10  1  0.411  0.950  0.746  1.0
  O  O11  1  0.399  0.474  0.255  1.0
  O  O12  1  0.905  0.244  0.974  1.0
  O  O13  1  0.597  0.746  0.050  1.0
  O  O14  1  0.393  0.254  0.950  1.0
  O  O15  1  0.875  0.974  0.755  1.0
  O  O16  1  0.124  0.755  0.026  1.0
  O  O17  1  0.100  0.256  0.526  1.0
  O  O18  1  0.612  0.246  0.550  1.0
  O  O19  1  0.897  0.450  0.246  1.0
  O  O20  1  0.881  0.745  0.474  1.0
  O  O21  1  0.593  0.550  0.754  1.0
  O  O22  1  0.108  0.050  0.254  1.0
  O  O23  1  0.407  0.754  0.450  1.0
[/CIF]
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