The crystal structure described by VO2 crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra and edges with four equivalent V(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one V(1) and three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   5.867
_cell_angle_alpha   60.590
_cell_angle_beta   60.590
_cell_angle_gamma   60.590
_symmetry_Int_Tables_number   1
_cell_volume   144.730
_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
  V  V0  1  0.244  0.244  0.244  1.0
  V  V1  1  0.631  0.101  0.631  1.0
  V  V2  1  0.631  0.631  0.101  1.0
  V  V3  1  0.101  0.631  0.631  1.0
  O  O4  1  0.867  0.366  0.366  1.0
  O  O5  1  0.366  0.366  0.867  1.0
  O  O6  1  0.366  0.867  0.366  1.0
  O  O7  1  0.379  0.379  0.379  1.0
  O  O8  1  0.866  0.866  0.866  1.0
  O  O9  1  0.879  0.414  0.879  1.0
  O  O10  1  0.879  0.879  0.414  1.0
  O  O11  1  0.414  0.879  0.879  1.0
[/CIF]
.
The crystal structure described by VO2 crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra and edges with four equivalent V(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one V(1) and three equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   5.867
_cell_angle_alpha   60.590
_cell_angle_beta   60.590
_cell_angle_gamma   60.590
_symmetry_Int_Tables_number   1
_cell_volume   144.730
_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
  V  V0  1  0.244  0.244  0.244  1.0
  V  V1  1  0.631  0.101  0.631  1.0
  V  V2  1  0.631  0.631  0.101  1.0
  V  V3  1  0.101  0.631  0.631  1.0
  O  O4  1  0.867  0.366  0.366  1.0
  O  O5  1  0.366  0.366  0.867  1.0
  O  O6  1  0.366  0.867  0.366  1.0
  O  O7  1  0.379  0.379  0.379  1.0
  O  O8  1  0.866  0.866  0.866  1.0
  O  O9  1  0.879  0.414  0.879  1.0
  O  O10  1  0.879  0.879  0.414  1.0
  O  O11  1  0.414  0.879  0.879  1.0
[/CIF]
.