The material structure described by VOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second V site, V(2) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are two 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 trigonal planar geometry to one V(2) and two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_VOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   4.633
_cell_length_c   9.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.006
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.954
_cell_formula_units_Z   6
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  0.977  0.972  1.000  1.0
  V  V1  1  0.977  0.972  0.334  1.0
  V  V2  1  0.050  0.018  0.667  1.0
  V  V3  1  0.550  0.482  0.167  1.0
  V  V4  1  0.477  0.528  0.834  1.0
  V  V5  1  0.477  0.528  0.500  1.0
  O  O6  1  0.195  0.818  0.500  1.0
  O  O7  1  0.195  0.817  0.833  1.0
  O  O8  1  0.312  0.322  0.667  1.0
  O  O9  1  0.695  0.682  0.000  1.0
  O  O10  1  0.695  0.683  0.333  1.0
  O  O11  1  0.812  0.178  0.167  1.0
  F  F12  1  0.200  0.772  0.167  1.0
  F  F13  1  0.297  0.294  0.000  1.0
  F  F14  1  0.297  0.294  0.333  1.0
  F  F15  1  0.700  0.728  0.667  1.0
  F  F16  1  0.797  0.206  0.833  1.0
  F  F17  1  0.797  0.206  0.500  1.0
[/CIF]
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The material structure described by VOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second V site, V(2) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are two 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 trigonal planar geometry to one V(2) and two equivalent V(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_VOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   4.633
_cell_length_c   9.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.006
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.954
_cell_formula_units_Z   6
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  0.977  0.972  1.000  1.0
  V  V1  1  0.977  0.972  0.334  1.0
  V  V2  1  0.050  0.018  0.667  1.0
  V  V3  1  0.550  0.482  0.167  1.0
  V  V4  1  0.477  0.528  0.834  1.0
  V  V5  1  0.477  0.528  0.500  1.0
  O  O6  1  0.195  0.818  0.500  1.0
  O  O7  1  0.195  0.817  0.833  1.0
  O  O8  1  0.312  0.322  0.667  1.0
  O  O9  1  0.695  0.682  0.000  1.0
  O  O10  1  0.695  0.683  0.333  1.0
  O  O11  1  0.812  0.178  0.167  1.0
  F  F12  1  0.200  0.772  0.167  1.0
  F  F13  1  0.297  0.294  0.000  1.0
  F  F14  1  0.297  0.294  0.333  1.0
  F  F15  1  0.700  0.728  0.667  1.0
  F  F16  1  0.797  0.206  0.833  1.0
  F  F17  1  0.797  0.206  0.500  1.0
[/CIF]
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