The 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 one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   7.124
_cell_length_c   5.316
_cell_angle_alpha   70.008
_cell_angle_beta   58.452
_cell_angle_gamma   78.466
_symmetry_Int_Tables_number   1
_cell_volume   167.378
_cell_formula_units_Z   5
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  0.003  0.008  0.008  1.0
  V  V1  1  0.496  0.615  0.710  1.0
  V  V2  1  0.503  0.179  0.891  1.0
  V  V3  1  0.500  0.397  0.300  1.0
  V  V4  1  0.997  0.786  0.593  1.0
  O  O5  1  0.686  0.612  0.914  1.0
  O  O6  1  0.787  0.805  0.399  1.0
  O  O7  1  0.799  0.003  0.785  1.0
  O  O8  1  0.685  0.409  0.521  1.0
  O  O9  1  0.740  0.202  0.109  1.0
  O  O10  1  0.201  0.792  0.816  1.0
  O  O11  1  0.314  0.182  0.686  1.0
  O  O12  1  0.260  0.593  0.491  1.0
  O  O13  1  0.212  0.990  0.202  1.0
  O  O14  1  0.315  0.386  0.080  1.0
[/CIF]
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The 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 one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   7.124
_cell_length_c   5.316
_cell_angle_alpha   70.008
_cell_angle_beta   58.452
_cell_angle_gamma   78.466
_symmetry_Int_Tables_number   1
_cell_volume   167.378
_cell_formula_units_Z   5
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  0.003  0.008  0.008  1.0
  V  V1  1  0.496  0.615  0.710  1.0
  V  V2  1  0.503  0.179  0.891  1.0
  V  V3  1  0.500  0.397  0.300  1.0
  V  V4  1  0.997  0.786  0.593  1.0
  O  O5  1  0.686  0.612  0.914  1.0
  O  O6  1  0.787  0.805  0.399  1.0
  O  O7  1  0.799  0.003  0.785  1.0
  O  O8  1  0.685  0.409  0.521  1.0
  O  O9  1  0.740  0.202  0.109  1.0
  O  O10  1  0.201  0.792  0.816  1.0
  O  O11  1  0.314  0.182  0.686  1.0
  O  O12  1  0.260  0.593  0.491  1.0
  O  O13  1  0.212  0.990  0.202  1.0
  O  O14  1  0.315  0.386  0.080  1.0
[/CIF]
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