The material described by VOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(3), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the third V site, V(3) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. 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(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. There are three 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(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_VOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.608
_cell_length_b   4.629
_cell_length_c   9.233
_cell_angle_alpha   90.001
_cell_angle_beta   89.844
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.958
_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  0.969  0.965  0.000  1.0
  V  V1  1  0.027  0.022  0.333  1.0
  V  V2  1  0.041  0.010  0.668  1.0
  V  V3  1  0.531  0.465  0.166  1.0
  V  V4  1  0.473  0.522  0.834  1.0
  V  V5  1  0.459  0.510  0.499  1.0
  O  O6  1  0.198  0.817  0.500  1.0
  O  O7  1  0.188  0.811  0.834  1.0
  O  O8  1  0.312  0.311  0.333  1.0
  O  O9  1  0.302  0.317  0.666  1.0
  O  O10  1  0.685  0.676  0.000  1.0
  O  O11  1  0.814  0.176  0.167  1.0
  F  F12  1  0.208  0.785  0.167  1.0
  F  F13  1  0.292  0.285  1.000  1.0
  F  F14  1  0.713  0.697  0.333  1.0
  F  F15  1  0.695  0.718  0.666  1.0
  F  F16  1  0.787  0.197  0.833  1.0
  F  F17  1  0.805  0.218  0.501  1.0
[/CIF]
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The material described by VOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(3), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the third V site, V(3) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. 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(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. There are three 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(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_VOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.608
_cell_length_b   4.629
_cell_length_c   9.233
_cell_angle_alpha   90.001
_cell_angle_beta   89.844
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.958
_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  0.969  0.965  0.000  1.0
  V  V1  1  0.027  0.022  0.333  1.0
  V  V2  1  0.041  0.010  0.668  1.0
  V  V3  1  0.531  0.465  0.166  1.0
  V  V4  1  0.473  0.522  0.834  1.0
  V  V5  1  0.459  0.510  0.499  1.0
  O  O6  1  0.198  0.817  0.500  1.0
  O  O7  1  0.188  0.811  0.834  1.0
  O  O8  1  0.312  0.311  0.333  1.0
  O  O9  1  0.302  0.317  0.666  1.0
  O  O10  1  0.685  0.676  0.000  1.0
  O  O11  1  0.814  0.176  0.167  1.0
  F  F12  1  0.208  0.785  0.167  1.0
  F  F13  1  0.292  0.285  1.000  1.0
  F  F14  1  0.713  0.697  0.333  1.0
  F  F15  1  0.695  0.718  0.666  1.0
  F  F16  1  0.787  0.197  0.833  1.0
  F  F17  1  0.805  0.218  0.501  1.0
[/CIF]
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