The structure described by V2OF5 crystallizes in the trigonal P3_221 space group. V(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.237
_cell_length_b   13.526
_cell_length_c   5.237
_cell_angle_alpha   90.000
_cell_angle_beta   120.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.317
_cell_formula_units_Z   3
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  0.002  0.496  0.026  1.0
  V  V1  1  0.976  0.004  0.974  1.0
  V  V2  1  0.640  0.829  0.309  1.0
  V  V3  1  0.331  0.671  0.691  1.0
  V  V4  1  0.693  0.337  0.335  1.0
  V  V5  1  0.358  0.163  0.665  1.0
  O  O6  1  0.422  0.750  0.000  1.0
  O  O7  1  0.912  0.417  0.245  1.0
  O  O8  1  0.667  0.083  0.755  1.0
  F  F9  1  1.000  0.750  0.405  1.0
  F  F10  1  0.334  0.417  0.072  1.0
  F  F11  1  0.072  0.083  0.333  1.0
  F  F12  1  0.316  0.920  0.249  1.0
  F  F13  1  0.266  0.586  0.350  1.0
  F  F14  1  0.601  0.250  0.000  1.0
  F  F15  1  0.017  0.247  0.600  1.0
  F  F16  1  0.732  0.917  0.066  1.0
  F  F17  1  0.067  0.580  0.751  1.0
  F  F18  1  0.417  0.253  0.400  1.0
  F  F19  1  0.594  0.750  0.595  1.0
  F  F20  1  0.261  0.083  0.928  1.0
  F  F21  1  0.739  0.417  0.667  1.0
  F  F22  1  0.916  0.914  0.650  1.0
  F  F23  1  0.667  0.583  0.934  1.0
[/CIF]
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The structure described by V2OF5 crystallizes in the trigonal P3_221 space group. V(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.237
_cell_length_b   13.526
_cell_length_c   5.237
_cell_angle_alpha   90.000
_cell_angle_beta   120.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.317
_cell_formula_units_Z   3
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  0.002  0.496  0.026  1.0
  V  V1  1  0.976  0.004  0.974  1.0
  V  V2  1  0.640  0.829  0.309  1.0
  V  V3  1  0.331  0.671  0.691  1.0
  V  V4  1  0.693  0.337  0.335  1.0
  V  V5  1  0.358  0.163  0.665  1.0
  O  O6  1  0.422  0.750  0.000  1.0
  O  O7  1  0.912  0.417  0.245  1.0
  O  O8  1  0.667  0.083  0.755  1.0
  F  F9  1  1.000  0.750  0.405  1.0
  F  F10  1  0.334  0.417  0.072  1.0
  F  F11  1  0.072  0.083  0.333  1.0
  F  F12  1  0.316  0.920  0.249  1.0
  F  F13  1  0.266  0.586  0.350  1.0
  F  F14  1  0.601  0.250  0.000  1.0
  F  F15  1  0.017  0.247  0.600  1.0
  F  F16  1  0.732  0.917  0.066  1.0
  F  F17  1  0.067  0.580  0.751  1.0
  F  F18  1  0.417  0.253  0.400  1.0
  F  F19  1  0.594  0.750  0.595  1.0
  F  F20  1  0.261  0.083  0.928  1.0
  F  F21  1  0.739  0.417  0.667  1.0
  F  F22  1  0.916  0.914  0.650  1.0
  F  F23  1  0.667  0.583  0.934  1.0
[/CIF]
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