The compound described by V3(OF3)2 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(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 34-53°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent F(5), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are two 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(2), one V(3), and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one V(2) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.430
_cell_length_b   4.749
_cell_length_c   5.539
_cell_angle_alpha   89.943
_cell_angle_beta   96.296
_cell_angle_gamma   90.294
_symmetry_Int_Tables_number   1
_cell_volume   272.702
_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  0.000  0.500  0.500  1.0
  V  V1  1  0.243  0.985  0.741  1.0
  V  V2  1  0.254  0.478  0.276  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.746  0.522  0.724  1.0
  V  V5  1  0.757  0.015  0.259  1.0
  O  O6  1  0.176  0.688  0.516  1.0
  O  O7  1  0.324  0.206  0.468  1.0
  O  O8  1  0.676  0.794  0.531  1.0
  O  O9  1  0.824  0.312  0.484  1.0
  F  F10  1  0.077  0.191  0.704  1.0
  F  F11  1  0.082  0.320  0.222  1.0
  F  F12  1  0.196  0.761  0.027  1.0
  F  F13  1  0.307  0.279  0.981  1.0
  F  F14  1  0.423  0.831  0.771  1.0
  F  F15  1  0.418  0.695  0.299  1.0
  F  F16  1  0.582  0.305  0.701  1.0
  F  F17  1  0.577  0.169  0.229  1.0
  F  F18  1  0.693  0.721  0.019  1.0
  F  F19  1  0.804  0.239  0.973  1.0
  F  F20  1  0.918  0.680  0.778  1.0
  F  F21  1  0.923  0.809  0.296  1.0
[/CIF]
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The compound described by V3(OF3)2 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(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 34-53°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent F(5), and two equivalent F(6) atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are two 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(2), one V(3), and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one V(2) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.430
_cell_length_b   4.749
_cell_length_c   5.539
_cell_angle_alpha   89.943
_cell_angle_beta   96.296
_cell_angle_gamma   90.294
_symmetry_Int_Tables_number   1
_cell_volume   272.702
_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  0.000  0.500  0.500  1.0
  V  V1  1  0.243  0.985  0.741  1.0
  V  V2  1  0.254  0.478  0.276  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.746  0.522  0.724  1.0
  V  V5  1  0.757  0.015  0.259  1.0
  O  O6  1  0.176  0.688  0.516  1.0
  O  O7  1  0.324  0.206  0.468  1.0
  O  O8  1  0.676  0.794  0.531  1.0
  O  O9  1  0.824  0.312  0.484  1.0
  F  F10  1  0.077  0.191  0.704  1.0
  F  F11  1  0.082  0.320  0.222  1.0
  F  F12  1  0.196  0.761  0.027  1.0
  F  F13  1  0.307  0.279  0.981  1.0
  F  F14  1  0.423  0.831  0.771  1.0
  F  F15  1  0.418  0.695  0.299  1.0
  F  F16  1  0.582  0.305  0.701  1.0
  F  F17  1  0.577  0.169  0.229  1.0
  F  F18  1  0.693  0.721  0.019  1.0
  F  F19  1  0.804  0.239  0.973  1.0
  F  F20  1  0.918  0.680  0.778  1.0
  F  F21  1  0.923  0.809  0.296  1.0
[/CIF]
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