The material structure described by VO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.688
_cell_length_b   6.405
_cell_length_c   6.265
_cell_angle_alpha   106.003
_cell_angle_beta   107.099
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   135.437
_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  0.697  0.279  0.393  1.0
  V  V1  1  0.303  0.721  0.607  1.0
  V  V2  1  0.601  0.698  0.200  1.0
  V  V3  1  0.399  0.302  0.800  1.0
  O  O4  1  0.638  0.008  0.275  1.0
  O  O5  1  0.362  0.992  0.725  1.0
  O  O6  1  0.768  0.654  0.535  1.0
  O  O7  1  0.232  0.346  0.465  1.0
  O  O8  1  0.559  0.369  0.119  1.0
  O  O9  1  0.441  0.631  0.881  1.0
  O  O10  1  0.865  0.295  0.731  1.0
  O  O11  1  0.135  0.705  0.269  1.0
[/CIF]
.
The material structure described by VO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.688
_cell_length_b   6.405
_cell_length_c   6.265
_cell_angle_alpha   106.003
_cell_angle_beta   107.099
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   135.437
_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  0.697  0.279  0.393  1.0
  V  V1  1  0.303  0.721  0.607  1.0
  V  V2  1  0.601  0.698  0.200  1.0
  V  V3  1  0.399  0.302  0.800  1.0
  O  O4  1  0.638  0.008  0.275  1.0
  O  O5  1  0.362  0.992  0.725  1.0
  O  O6  1  0.768  0.654  0.535  1.0
  O  O7  1  0.232  0.346  0.465  1.0
  O  O8  1  0.559  0.369  0.119  1.0
  O  O9  1  0.441  0.631  0.881  1.0
  O  O10  1  0.865  0.295  0.731  1.0
  O  O11  1  0.135  0.705  0.269  1.0
[/CIF]
.