The compound described by V2OF5 crystallizes in the trigonal P3_121 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 20-34°. 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 CIF file [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   13.498
_cell_length_c   5.253
_cell_angle_alpha   90.000
_cell_angle_beta   120.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.520
_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  0.990  0.496  0.976  1.0
  V  V1  1  0.976  0.004  0.990  1.0
  V  V2  1  0.653  0.829  0.343  1.0
  V  V3  1  0.343  0.671  0.653  1.0
  V  V4  1  0.680  0.338  0.357  1.0
  V  V5  1  0.357  0.162  0.680  1.0
  O  O6  1  0.557  0.750  0.557  1.0
  O  O7  1  0.776  0.417  0.667  1.0
  O  O8  1  0.667  0.083  0.776  1.0
  F  F9  1  0.981  0.747  0.390  1.0
  F  F10  1  0.390  0.753  0.981  1.0
  F  F11  1  0.352  0.420  0.076  1.0
  F  F12  1  0.076  0.080  0.352  1.0
  F  F13  1  0.326  0.922  0.254  1.0
  F  F14  1  0.254  0.578  0.326  1.0
  F  F15  1  0.595  0.256  0.008  1.0
  F  F16  1  0.008  0.244  0.595  1.0
  F  F17  1  0.739  0.911  0.080  1.0
  F  F18  1  0.080  0.589  0.739  1.0
  F  F19  1  0.408  0.250  0.408  1.0
  F  F20  1  0.943  0.414  0.257  1.0
  F  F21  1  0.257  0.086  0.943  1.0
  F  F22  1  0.926  0.917  0.667  1.0
  F  F23  1  0.667  0.583  0.926  1.0
[/CIF]
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The compound described by V2OF5 crystallizes in the trigonal P3_121 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 20-34°. 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 CIF file [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   13.498
_cell_length_c   5.253
_cell_angle_alpha   90.000
_cell_angle_beta   120.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.520
_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  0.990  0.496  0.976  1.0
  V  V1  1  0.976  0.004  0.990  1.0
  V  V2  1  0.653  0.829  0.343  1.0
  V  V3  1  0.343  0.671  0.653  1.0
  V  V4  1  0.680  0.338  0.357  1.0
  V  V5  1  0.357  0.162  0.680  1.0
  O  O6  1  0.557  0.750  0.557  1.0
  O  O7  1  0.776  0.417  0.667  1.0
  O  O8  1  0.667  0.083  0.776  1.0
  F  F9  1  0.981  0.747  0.390  1.0
  F  F10  1  0.390  0.753  0.981  1.0
  F  F11  1  0.352  0.420  0.076  1.0
  F  F12  1  0.076  0.080  0.352  1.0
  F  F13  1  0.326  0.922  0.254  1.0
  F  F14  1  0.254  0.578  0.326  1.0
  F  F15  1  0.595  0.256  0.008  1.0
  F  F16  1  0.008  0.244  0.595  1.0
  F  F17  1  0.739  0.911  0.080  1.0
  F  F18  1  0.080  0.589  0.739  1.0
  F  F19  1  0.408  0.250  0.408  1.0
  F  F20  1  0.943  0.414  0.257  1.0
  F  F21  1  0.257  0.086  0.943  1.0
  F  F22  1  0.926  0.917  0.667  1.0
  F  F23  1  0.667  0.583  0.926  1.0
[/CIF]
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