The material described by V3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), two equivalent O(5), and one F(1) atom to form VO5F octahedra that share corners with three equivalent V(4)O6 octahedra, corners with five equivalent V(2)O5F octahedra,  an edgeedge with one V(3)O4F2 octahedra, and  an edgeedge with one V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom to form VO5F octahedra that share corners with three equivalent V(3)O4F2 octahedra, corners with five equivalent V(1)O5F octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with six equivalent V(2)O5F octahedra, and edges with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with six equivalent V(1)O5F octahedra, and edges with two equivalent V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_V3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.427
_cell_length_b   5.420
_cell_length_c   6.994
_cell_angle_alpha   71.815
_cell_angle_beta   71.830
_cell_angle_gamma   74.939
_symmetry_Int_Tables_number   1
_cell_volume   182.653
_cell_formula_units_Z   2
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  0.361  0.337  0.152  1.0
  V  V1  1  0.638  0.701  0.331  1.0
  V  V2  1  0.362  0.299  0.669  1.0
  V  V3  1  0.639  0.663  0.848  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.363  0.980  0.328  1.0
  O  O7  1  0.763  0.760  0.037  1.0
  O  O8  1  0.435  0.435  0.369  1.0
  O  O9  1  0.104  0.104  0.693  1.0
  O  O10  1  0.896  0.896  0.307  1.0
  O  O11  1  0.237  0.240  0.963  1.0
  O  O12  1  0.565  0.565  0.631  1.0
  O  O13  1  0.296  0.705  0.001  1.0
  O  O14  1  0.637  0.020  0.672  1.0
  O  O15  1  0.704  0.295  0.999  1.0
  F  F16  1  0.032  0.628  0.672  1.0
  F  F17  1  0.968  0.372  0.328  1.0
[/CIF]
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The material described by V3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), two equivalent O(5), and one F(1) atom to form VO5F octahedra that share corners with three equivalent V(4)O6 octahedra, corners with five equivalent V(2)O5F octahedra,  an edgeedge with one V(3)O4F2 octahedra, and  an edgeedge with one V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom to form VO5F octahedra that share corners with three equivalent V(3)O4F2 octahedra, corners with five equivalent V(1)O5F octahedra,  an edgeedge with one V(2)O5F octahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with six equivalent V(2)O5F octahedra, and edges with two equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with six equivalent V(1)O5F octahedra, and edges with two equivalent V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_V3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.427
_cell_length_b   5.420
_cell_length_c   6.994
_cell_angle_alpha   71.815
_cell_angle_beta   71.830
_cell_angle_gamma   74.939
_symmetry_Int_Tables_number   1
_cell_volume   182.653
_cell_formula_units_Z   2
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  0.361  0.337  0.152  1.0
  V  V1  1  0.638  0.701  0.331  1.0
  V  V2  1  0.362  0.299  0.669  1.0
  V  V3  1  0.639  0.663  0.848  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.363  0.980  0.328  1.0
  O  O7  1  0.763  0.760  0.037  1.0
  O  O8  1  0.435  0.435  0.369  1.0
  O  O9  1  0.104  0.104  0.693  1.0
  O  O10  1  0.896  0.896  0.307  1.0
  O  O11  1  0.237  0.240  0.963  1.0
  O  O12  1  0.565  0.565  0.631  1.0
  O  O13  1  0.296  0.705  0.001  1.0
  O  O14  1  0.637  0.020  0.672  1.0
  O  O15  1  0.704  0.295  0.999  1.0
  F  F16  1  0.032  0.628  0.672  1.0
  F  F17  1  0.968  0.372  0.328  1.0
[/CIF]
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