The material structure described by VO2 crystallizes in the tetragonal I4/mmm space group. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 8-27°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.775
_cell_length_b   6.250
_cell_length_c   6.250
_cell_angle_alpha   84.772
_cell_angle_beta   72.423
_cell_angle_gamma   72.423
_symmetry_Int_Tables_number   1
_cell_volume   134.033
_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
  O  O0  1  0.500  0.099  0.901  1.0
  O  O1  1  0.151  0.099  0.599  1.0
  O  O2  1  0.500  0.401  0.599  1.0
  O  O3  1  0.849  0.401  0.901  1.0
  O  O4  1  0.157  0.750  0.935  1.0
  O  O5  1  0.843  0.750  0.564  1.0
  O  O6  1  0.157  0.436  0.250  1.0
  O  O7  1  0.843  0.065  0.250  1.0
  V  V8  1  1.000  0.455  0.545  1.0
  V  V9  1  0.295  0.455  0.955  1.0
  V  V10  1  0.705  0.045  0.545  1.0
  V  V11  1  1.000  0.045  0.955  1.0
[/CIF]
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The material structure described by VO2 crystallizes in the tetragonal I4/mmm space group. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 8-27°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.775
_cell_length_b   6.250
_cell_length_c   6.250
_cell_angle_alpha   84.772
_cell_angle_beta   72.423
_cell_angle_gamma   72.423
_symmetry_Int_Tables_number   1
_cell_volume   134.033
_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
  O  O0  1  0.500  0.099  0.901  1.0
  O  O1  1  0.151  0.099  0.599  1.0
  O  O2  1  0.500  0.401  0.599  1.0
  O  O3  1  0.849  0.401  0.901  1.0
  O  O4  1  0.157  0.750  0.935  1.0
  O  O5  1  0.843  0.750  0.564  1.0
  O  O6  1  0.157  0.436  0.250  1.0
  O  O7  1  0.843  0.065  0.250  1.0
  V  V8  1  1.000  0.455  0.545  1.0
  V  V9  1  0.295  0.455  0.955  1.0
  V  V10  1  0.705  0.045  0.545  1.0
  V  V11  1  1.000  0.045  0.955  1.0
[/CIF]
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