The material structure described by VO2 crystallizes in the orthorhombic Cmc2_1 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), two equivalent O(2), and two equivalent O(4) atoms. 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 edge-sharing VO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent V(1) and 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   2.939
_cell_length_b   4.961
_cell_length_c   10.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.227
_symmetry_Int_Tables_number   1
_cell_volume   140.069
_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  0.876  0.751  0.085  1.0
  V  V1  1  0.141  0.283  0.926  1.0
  V  V2  1  0.859  0.718  0.426  1.0
  V  V3  1  0.124  0.249  0.585  1.0
  O  O4  1  0.242  0.484  0.393  1.0
  O  O5  1  0.755  0.510  0.600  1.0
  O  O6  1  0.758  0.516  0.893  1.0
  O  O7  1  0.245  0.490  0.100  1.0
  O  O8  1  0.933  0.865  0.249  1.0
  O  O9  1  0.067  0.135  0.749  1.0
  O  O10  1  0.503  0.006  0.996  1.0
  O  O11  1  0.497  0.994  0.496  1.0
[/CIF]
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The material structure described by VO2 crystallizes in the orthorhombic Cmc2_1 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), two equivalent O(2), and two equivalent O(4) atoms. 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 edge-sharing VO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent V(1) and 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   2.939
_cell_length_b   4.961
_cell_length_c   10.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.227
_symmetry_Int_Tables_number   1
_cell_volume   140.069
_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  0.876  0.751  0.085  1.0
  V  V1  1  0.141  0.283  0.926  1.0
  V  V2  1  0.859  0.718  0.426  1.0
  V  V3  1  0.124  0.249  0.585  1.0
  O  O4  1  0.242  0.484  0.393  1.0
  O  O5  1  0.755  0.510  0.600  1.0
  O  O6  1  0.758  0.516  0.893  1.0
  O  O7  1  0.245  0.490  0.100  1.0
  O  O8  1  0.933  0.865  0.249  1.0
  O  O9  1  0.067  0.135  0.749  1.0
  O  O10  1  0.503  0.006  0.996  1.0
  O  O11  1  0.497  0.994  0.496  1.0
[/CIF]
.