The material structure described by V3(O2F)2 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 two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form VO4F2 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form distorted VO5F octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with six equivalent V(4)O3F3 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and  an edgeedge with one V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(2)O5F octahedra, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(4), one F(2), and two equivalent F(1) atoms to form VO3F3 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with six equivalent V(2)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(4) atom. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.732
_cell_length_b   5.623
_cell_length_c   7.714
_cell_angle_alpha   84.837
_cell_angle_beta   87.133
_cell_angle_gamma   86.214
_symmetry_Int_Tables_number   1
_cell_volume   203.765
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.453  0.134  0.819  1.0
  V  V2  1  0.547  0.866  0.181  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.994  0.330  0.163  1.0
  V  V5  1  0.006  0.670  0.837  1.0
  O  O6  1  0.802  0.039  0.268  1.0
  O  O7  1  0.691  0.870  0.936  1.0
  O  O8  1  0.693  0.197  0.605  1.0
  O  O9  1  0.702  0.543  0.265  1.0
  O  O10  1  0.307  0.803  0.395  1.0
  O  O11  1  0.309  0.130  0.064  1.0
  O  O12  1  0.298  0.457  0.735  1.0
  O  O13  1  0.198  0.961  0.732  1.0
  F  F14  1  0.803  0.370  0.932  1.0
  F  F15  1  0.805  0.699  0.604  1.0
  F  F16  1  0.197  0.630  0.068  1.0
  F  F17  1  0.195  0.301  0.396  1.0
[/CIF]
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The material structure described by V3(O2F)2 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 two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form VO4F2 octahedra that share corners with four equivalent V(4)O3F3 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom to form distorted VO5F octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with six equivalent V(4)O3F3 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and  an edgeedge with one V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(2)O5F octahedra, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(4), one F(2), and two equivalent F(1) atoms to form VO3F3 octahedra that share corners with two equivalent V(1)O4F2 octahedra, corners with six equivalent V(2)O5F octahedra,  an edgeedge with one V(4)O3F3 octahedra, and  an edgeedge with one V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(4) atom. is represented by the CIF card [CIF]
data_V3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.732
_cell_length_b   5.623
_cell_length_c   7.714
_cell_angle_alpha   84.837
_cell_angle_beta   87.133
_cell_angle_gamma   86.214
_symmetry_Int_Tables_number   1
_cell_volume   203.765
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.453  0.134  0.819  1.0
  V  V2  1  0.547  0.866  0.181  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.994  0.330  0.163  1.0
  V  V5  1  0.006  0.670  0.837  1.0
  O  O6  1  0.802  0.039  0.268  1.0
  O  O7  1  0.691  0.870  0.936  1.0
  O  O8  1  0.693  0.197  0.605  1.0
  O  O9  1  0.702  0.543  0.265  1.0
  O  O10  1  0.307  0.803  0.395  1.0
  O  O11  1  0.309  0.130  0.064  1.0
  O  O12  1  0.298  0.457  0.735  1.0
  O  O13  1  0.198  0.961  0.732  1.0
  F  F14  1  0.803  0.370  0.932  1.0
  F  F15  1  0.805  0.699  0.604  1.0
  F  F16  1  0.197  0.630  0.068  1.0
  F  F17  1  0.195  0.301  0.396  1.0
[/CIF]
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