The material described by VHO2 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one V(1), two equivalent V(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(2), two equivalent V(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.153
_cell_length_b   4.649
_cell_length_c   10.075
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   147.663
_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  0.000  0.293  0.654  1.0
  V  V1  1  0.000  0.707  0.154  1.0
  V  V2  1  0.500  0.207  0.362  1.0
  V  V3  1  0.500  0.793  0.862  1.0
  H  H4  1  0.000  0.652  0.432  1.0
  H  H5  1  0.000  0.348  0.932  1.0
  H  H6  1  0.500  0.850  0.594  1.0
  H  H7  1  0.500  0.150  0.094  1.0
  O  O8  1  0.000  0.966  0.306  1.0
  O  O9  1  0.000  0.034  0.806  1.0
  O  O10  1  0.500  0.540  0.708  1.0
  O  O11  1  0.500  0.460  0.208  1.0
  O  O12  1  0.000  0.445  0.455  1.0
  O  O13  1  0.000  0.555  0.955  1.0
  O  O14  1  0.500  0.051  0.562  1.0
  O  O15  1  0.500  0.949  0.062  1.0
[/CIF]
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The material described by VHO2 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one V(1), two equivalent V(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(2), two equivalent V(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.153
_cell_length_b   4.649
_cell_length_c   10.075
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   147.663
_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  0.000  0.293  0.654  1.0
  V  V1  1  0.000  0.707  0.154  1.0
  V  V2  1  0.500  0.207  0.362  1.0
  V  V3  1  0.500  0.793  0.862  1.0
  H  H4  1  0.000  0.652  0.432  1.0
  H  H5  1  0.000  0.348  0.932  1.0
  H  H6  1  0.500  0.850  0.594  1.0
  H  H7  1  0.500  0.150  0.094  1.0
  O  O8  1  0.000  0.966  0.306  1.0
  O  O9  1  0.000  0.034  0.806  1.0
  O  O10  1  0.500  0.540  0.708  1.0
  O  O11  1  0.500  0.460  0.208  1.0
  O  O12  1  0.000  0.445  0.455  1.0
  O  O13  1  0.000  0.555  0.955  1.0
  O  O14  1  0.500  0.051  0.562  1.0
  O  O15  1  0.500  0.949  0.062  1.0
[/CIF]
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