The material described by VOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(5)O4F2 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second V site, V(2) is bonded to four equivalent O(1) and two equivalent F(4) atoms to form VO4F2 octahedra that share corners with eight equivalent V(4)O3F3 octahedra and edges with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form VO2F4 octahedra that share corners with eight equivalent V(5)O4F2 octahedra and edges with two equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth V site, V(4) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(4) atoms to form VO3F3 octahedra that share corners with four equivalent V(1)O2F4 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fifth V site, V(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with four equivalent V(1)O2F4 octahedra, corners with four equivalent V(3)O2F4 octahedra, and edges with two equivalent V(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(5) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(5) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(5) and two equivalent V(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(5) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(4) atoms. is represented by the CIF card [CIF]
data_VOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.102
_cell_length_b   4.750
_cell_length_c   18.966
_cell_angle_alpha   87.431
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.174
_cell_formula_units_Z   8
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  0.968  0.250  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.032  0.750  1.0
  V  V4  1  0.500  0.427  0.125  1.0
  V  V5  1  0.500  0.573  0.875  1.0
  V  V6  1  0.500  0.486  0.375  1.0
  V  V7  1  0.500  0.514  0.625  1.0
  O  O8  1  0.500  0.814  0.952  1.0
  O  O9  1  0.000  0.738  0.824  1.0
  O  O10  1  0.000  0.707  0.575  1.0
  O  O11  1  0.000  0.680  0.325  1.0
  O  O12  1  0.000  0.262  0.176  1.0
  O  O13  1  0.000  0.293  0.425  1.0
  O  O14  1  0.000  0.320  0.675  1.0
  O  O15  1  0.500  0.186  0.048  1.0
  F  F16  1  0.500  0.770  0.200  1.0
  F  F17  1  0.500  0.801  0.451  1.0
  F  F18  1  0.500  0.828  0.701  1.0
  F  F19  1  0.000  0.679  0.079  1.0
  F  F20  1  0.000  0.321  0.921  1.0
  F  F21  1  0.500  0.172  0.299  1.0
  F  F22  1  0.500  0.199  0.549  1.0
  F  F23  1  0.500  0.230  0.800  1.0
[/CIF]
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The material described by VOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(5)O4F2 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second V site, V(2) is bonded to four equivalent O(1) and two equivalent F(4) atoms to form VO4F2 octahedra that share corners with eight equivalent V(4)O3F3 octahedra and edges with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form VO2F4 octahedra that share corners with eight equivalent V(5)O4F2 octahedra and edges with two equivalent V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth V site, V(4) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(4) atoms to form VO3F3 octahedra that share corners with four equivalent V(1)O2F4 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fifth V site, V(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with four equivalent V(1)O2F4 octahedra, corners with four equivalent V(3)O2F4 octahedra, and edges with two equivalent V(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(5) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(5) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(5) and two equivalent V(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(5) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(4) atoms. is represented by the CIF card [CIF]
data_VOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.102
_cell_length_b   4.750
_cell_length_c   18.966
_cell_angle_alpha   87.431
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.174
_cell_formula_units_Z   8
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  0.968  0.250  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.032  0.750  1.0
  V  V4  1  0.500  0.427  0.125  1.0
  V  V5  1  0.500  0.573  0.875  1.0
  V  V6  1  0.500  0.486  0.375  1.0
  V  V7  1  0.500  0.514  0.625  1.0
  O  O8  1  0.500  0.814  0.952  1.0
  O  O9  1  0.000  0.738  0.824  1.0
  O  O10  1  0.000  0.707  0.575  1.0
  O  O11  1  0.000  0.680  0.325  1.0
  O  O12  1  0.000  0.262  0.176  1.0
  O  O13  1  0.000  0.293  0.425  1.0
  O  O14  1  0.000  0.320  0.675  1.0
  O  O15  1  0.500  0.186  0.048  1.0
  F  F16  1  0.500  0.770  0.200  1.0
  F  F17  1  0.500  0.801  0.451  1.0
  F  F18  1  0.500  0.828  0.701  1.0
  F  F19  1  0.000  0.679  0.079  1.0
  F  F20  1  0.000  0.321  0.921  1.0
  F  F21  1  0.500  0.172  0.299  1.0
  F  F22  1  0.500  0.199  0.549  1.0
  F  F23  1  0.500  0.230  0.800  1.0
[/CIF]
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