The crystal structure described by V3(OF3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(5), and one F(6) atom to form VO2F4 octahedra that share corners with four equivalent V(3)O2F4 octahedra and corners with four equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(2), one F(4), one F(5), and one F(6) atom to form VO2F4 octahedra that share corners with four equivalent V(2)O2F4 octahedra and edges with two equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. 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. 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(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) 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   5.199
_cell_length_b   7.200
_cell_length_c   7.631
_cell_angle_alpha   101.336
_cell_angle_beta   90.898
_cell_angle_gamma   90.327
_symmetry_Int_Tables_number   1
_cell_volume   280.006
_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  0.720  0.339  0.182  1.0
  V  V1  1  0.259  0.676  0.312  1.0
  V  V2  1  0.237  0.171  0.324  1.0
  V  V3  1  0.763  0.829  0.676  1.0
  V  V4  1  0.741  0.324  0.688  1.0
  V  V5  1  0.280  0.661  0.818  1.0
  O  O6  1  0.151  0.942  0.326  1.0
  O  O7  1  0.397  0.423  0.300  1.0
  O  O8  1  0.603  0.577  0.700  1.0
  O  O9  1  0.849  0.058  0.674  1.0
  F  F10  1  0.394  0.678  0.068  1.0
  F  F11  1  0.037  0.193  0.108  1.0
  F  F12  1  0.924  0.573  0.200  1.0
  F  F13  1  0.553  0.092  0.192  1.0
  F  F14  1  0.582  0.787  0.442  1.0
  F  F15  1  0.910  0.310  0.433  1.0
  F  F16  1  0.090  0.690  0.567  1.0
  F  F17  1  0.418  0.213  0.558  1.0
  F  F18  1  0.447  0.908  0.808  1.0
  F  F19  1  0.076  0.427  0.800  1.0
  F  F20  1  0.963  0.807  0.892  1.0
  F  F21  1  0.606  0.322  0.932  1.0
[/CIF]
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The crystal structure described by V3(OF3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(5), and one F(6) atom to form VO2F4 octahedra that share corners with four equivalent V(3)O2F4 octahedra and corners with four equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(2), one F(4), one F(5), and one F(6) atom to form VO2F4 octahedra that share corners with four equivalent V(2)O2F4 octahedra and edges with two equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. 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. 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(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) 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   5.199
_cell_length_b   7.200
_cell_length_c   7.631
_cell_angle_alpha   101.336
_cell_angle_beta   90.898
_cell_angle_gamma   90.327
_symmetry_Int_Tables_number   1
_cell_volume   280.006
_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  0.720  0.339  0.182  1.0
  V  V1  1  0.259  0.676  0.312  1.0
  V  V2  1  0.237  0.171  0.324  1.0
  V  V3  1  0.763  0.829  0.676  1.0
  V  V4  1  0.741  0.324  0.688  1.0
  V  V5  1  0.280  0.661  0.818  1.0
  O  O6  1  0.151  0.942  0.326  1.0
  O  O7  1  0.397  0.423  0.300  1.0
  O  O8  1  0.603  0.577  0.700  1.0
  O  O9  1  0.849  0.058  0.674  1.0
  F  F10  1  0.394  0.678  0.068  1.0
  F  F11  1  0.037  0.193  0.108  1.0
  F  F12  1  0.924  0.573  0.200  1.0
  F  F13  1  0.553  0.092  0.192  1.0
  F  F14  1  0.582  0.787  0.442  1.0
  F  F15  1  0.910  0.310  0.433  1.0
  F  F16  1  0.090  0.690  0.567  1.0
  F  F17  1  0.418  0.213  0.558  1.0
  F  F18  1  0.447  0.908  0.808  1.0
  F  F19  1  0.076  0.427  0.800  1.0
  F  F20  1  0.963  0.807  0.892  1.0
  F  F21  1  0.606  0.322  0.932  1.0
[/CIF]
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