The material structure described by VO2 crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the third V site, V(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(3) and 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   5.035
_cell_length_b   5.037
_cell_length_c   5.218
_cell_angle_alpha   105.910
_cell_angle_beta   105.774
_cell_angle_gamma   111.694
_symmetry_Int_Tables_number   1
_cell_volume   107.451
_cell_formula_units_Z   3
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  0.177  0.184  0.770  1.0
  O  O1  1  0.816  0.822  0.230  1.0
  O  O2  1  0.951  0.620  0.717  1.0
  O  O3  1  0.613  0.958  0.716  1.0
  O  O4  1  0.042  0.386  0.283  1.0
  O  O5  1  0.380  0.048  0.283  1.0
  V  V6  1  0.182  0.818  0.500  1.0
  V  V7  1  0.811  0.188  0.500  1.0
  V  V8  1  0.997  0.003  0.000  1.0
[/CIF]
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The material structure described by VO2 crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the third V site, V(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(3) and 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   5.035
_cell_length_b   5.037
_cell_length_c   5.218
_cell_angle_alpha   105.910
_cell_angle_beta   105.774
_cell_angle_gamma   111.694
_symmetry_Int_Tables_number   1
_cell_volume   107.451
_cell_formula_units_Z   3
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  0.177  0.184  0.770  1.0
  O  O1  1  0.816  0.822  0.230  1.0
  O  O2  1  0.951  0.620  0.717  1.0
  O  O3  1  0.613  0.958  0.716  1.0
  O  O4  1  0.042  0.386  0.283  1.0
  O  O5  1  0.380  0.048  0.283  1.0
  V  V6  1  0.182  0.818  0.500  1.0
  V  V7  1  0.811  0.188  0.500  1.0
  V  V8  1  0.997  0.003  0.000  1.0
[/CIF]
.