The material structure described by VO2 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. 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), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.719
_cell_length_b   5.753
_cell_length_c   5.736
_cell_angle_alpha   117.826
_cell_angle_beta   112.228
_cell_angle_gamma   98.605
_symmetry_Int_Tables_number   1
_cell_volume   141.704
_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  1.000  0.000  0.000  1.0
  V  V1  1  0.500  0.000  0.500  1.0
  V  V2  1  0.344  0.595  0.751  1.0
  V  V3  1  0.656  0.405  0.249  1.0
  O  O4  1  0.239  0.219  0.482  1.0
  O  O5  1  0.268  0.732  0.538  1.0
  O  O6  1  0.694  0.732  0.963  1.0
  O  O7  1  0.763  0.231  0.969  1.0
  O  O8  1  0.237  0.769  0.031  1.0
  O  O9  1  0.306  0.268  0.037  1.0
  O  O10  1  0.732  0.268  0.462  1.0
  O  O11  1  0.761  0.781  0.518  1.0
[/CIF]
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The material structure described by VO2 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. 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), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.719
_cell_length_b   5.753
_cell_length_c   5.736
_cell_angle_alpha   117.826
_cell_angle_beta   112.228
_cell_angle_gamma   98.605
_symmetry_Int_Tables_number   1
_cell_volume   141.704
_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  1.000  0.000  0.000  1.0
  V  V1  1  0.500  0.000  0.500  1.0
  V  V2  1  0.344  0.595  0.751  1.0
  V  V3  1  0.656  0.405  0.249  1.0
  O  O4  1  0.239  0.219  0.482  1.0
  O  O5  1  0.268  0.732  0.538  1.0
  O  O6  1  0.694  0.732  0.963  1.0
  O  O7  1  0.763  0.231  0.969  1.0
  O  O8  1  0.237  0.769  0.031  1.0
  O  O9  1  0.306  0.268  0.037  1.0
  O  O10  1  0.732  0.268  0.462  1.0
  O  O11  1  0.761  0.781  0.518  1.0
[/CIF]
.