The material described by VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pma2 space group. There are seven inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(6), one O(7), one O(9), 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 6-26°. In the second V site, V(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-26°. In the third V site, V(3) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-25°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(8), one O(9), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(3), one O(5), and two equivalent O(2) atoms. In the sixth V site, V(6) is bonded to one O(13), one O(6), one O(7), one O(8), and two equivalent O(1) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-22°. In the seventh V site, V(7) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(2), and two equivalent O(3) atoms. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent V(2) and two equivalent V(6) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one V(3), one V(4), one V(5), and one V(7) atom. In the third O site, O(3) is bonded to one V(4), one V(5), and two equivalent V(7) atoms to form distorted corner-sharing OV4 tetrahedra. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one V(4), one V(5), and two equivalent V(3) atoms. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one V(1), one V(6), and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one V(1), one V(6), and two equivalent V(2) atoms. In the eighth O site, O(8) is bonded in a linear geometry to one V(4) and one V(6) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(1) and one V(4) atom. In the tenth O site, O(10) is bonded in a linear geometry to one V(1) and one V(5) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one V(2) and one V(7) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(2) and one V(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one V(5) and one V(6) atom. is represented by the CIF file [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.874
_cell_length_b   6.390
_cell_length_c   6.390
_cell_angle_alpha   85.206
_cell_angle_beta   72.352
_cell_angle_gamma   72.352
_symmetry_Int_Tables_number   1
_cell_volume   143.640
_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
  O  O0  1  0.500  0.103  0.897  1.0
  O  O1  1  0.151  0.101  0.598  1.0
  O  O2  1  0.500  0.401  0.599  1.0
  O  O3  1  0.849  0.402  0.899  1.0
  O  O4  1  0.162  0.738  0.937  1.0
  O  O5  1  0.842  0.743  0.573  1.0
  O  O6  1  0.158  0.427  0.257  1.0
  O  O7  1  0.838  0.063  0.262  1.0
  V  V8  1  0.000  0.455  0.545  1.0
  V  V9  1  0.296  0.459  0.949  1.0
  V  V10  1  0.704  0.051  0.541  1.0
  V  V11  1  0.000  0.057  0.943  1.0
[/CIF]
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The material described by VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pma2 space group. There are seven inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(6), one O(7), one O(9), 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 6-26°. In the second V site, V(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-26°. In the third V site, V(3) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-25°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(8), one O(9), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(3), one O(5), and two equivalent O(2) atoms. In the sixth V site, V(6) is bonded to one O(13), one O(6), one O(7), one O(8), and two equivalent O(1) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-22°. In the seventh V site, V(7) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(2), and two equivalent O(3) atoms. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent V(2) and two equivalent V(6) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one V(3), one V(4), one V(5), and one V(7) atom. In the third O site, O(3) is bonded to one V(4), one V(5), and two equivalent V(7) atoms to form distorted corner-sharing OV4 tetrahedra. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one V(4), one V(5), and two equivalent V(3) atoms. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one V(1), one V(6), and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one V(1), one V(6), and two equivalent V(2) atoms. In the eighth O site, O(8) is bonded in a linear geometry to one V(4) and one V(6) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(1) and one V(4) atom. In the tenth O site, O(10) is bonded in a linear geometry to one V(1) and one V(5) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one V(2) and one V(7) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(2) and one V(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one V(5) and one V(6) atom. is represented by the CIF file [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.874
_cell_length_b   6.390
_cell_length_c   6.390
_cell_angle_alpha   85.206
_cell_angle_beta   72.352
_cell_angle_gamma   72.352
_symmetry_Int_Tables_number   1
_cell_volume   143.640
_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
  O  O0  1  0.500  0.103  0.897  1.0
  O  O1  1  0.151  0.101  0.598  1.0
  O  O2  1  0.500  0.401  0.599  1.0
  O  O3  1  0.849  0.402  0.899  1.0
  O  O4  1  0.162  0.738  0.937  1.0
  O  O5  1  0.842  0.743  0.573  1.0
  O  O6  1  0.158  0.427  0.257  1.0
  O  O7  1  0.838  0.063  0.262  1.0
  V  V8  1  0.000  0.455  0.545  1.0
  V  V9  1  0.296  0.459  0.949  1.0
  V  V10  1  0.704  0.051  0.541  1.0
  V  V11  1  0.000  0.057  0.943  1.0
[/CIF]
.