The material described by VO2 is Hydrophilite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second V site, V(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.446
_cell_length_b   5.446
_cell_length_c   4.619
_cell_angle_alpha   89.146
_cell_angle_beta   89.146
_cell_angle_gamma   65.918
_symmetry_Int_Tables_number   1
_cell_volume   125.027
_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  0.269  0.731  0.000  1.0
  V  V1  1  0.731  0.269  0.000  1.0
  V  V2  1  0.765  0.765  0.525  1.0
  V  V3  1  0.235  0.235  0.475  1.0
  O  O4  1  0.902  0.902  0.809  1.0
  O  O5  1  0.101  0.599  0.304  1.0
  O  O6  1  0.599  0.101  0.304  1.0
  O  O7  1  0.603  0.603  0.200  1.0
  O  O8  1  0.397  0.397  0.800  1.0
  O  O9  1  0.401  0.899  0.696  1.0
  O  O10  1  0.899  0.401  0.696  1.0
  O  O11  1  0.098  0.098  0.191  1.0
[/CIF]
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The material described by VO2 is Hydrophilite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second V site, V(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.446
_cell_length_b   5.446
_cell_length_c   4.619
_cell_angle_alpha   89.146
_cell_angle_beta   89.146
_cell_angle_gamma   65.918
_symmetry_Int_Tables_number   1
_cell_volume   125.027
_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  0.269  0.731  0.000  1.0
  V  V1  1  0.731  0.269  0.000  1.0
  V  V2  1  0.765  0.765  0.525  1.0
  V  V3  1  0.235  0.235  0.475  1.0
  O  O4  1  0.902  0.902  0.809  1.0
  O  O5  1  0.101  0.599  0.304  1.0
  O  O6  1  0.599  0.101  0.304  1.0
  O  O7  1  0.603  0.603  0.200  1.0
  O  O8  1  0.397  0.397  0.800  1.0
  O  O9  1  0.401  0.899  0.696  1.0
  O  O10  1  0.899  0.401  0.696  1.0
  O  O11  1  0.098  0.098  0.191  1.0
[/CIF]
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