The material structure described by V2OF5 crystallizes in the trigonal P3_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are five 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 bent 150 degrees geometry to one V(1) and one V(2) 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.090
_cell_length_b   13.250
_cell_length_c   5.091
_cell_angle_alpha   89.988
_cell_angle_beta   59.988
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   297.294
_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  0.306  0.827  0.354  1.0
  V  V1  1  0.682  0.669  0.657  1.0
  V  V2  1  0.688  0.161  0.673  1.0
  V  V3  1  0.006  0.494  0.973  1.0
  V  V4  1  0.991  0.002  0.994  1.0
  V  V5  1  0.327  0.336  0.349  1.0
  O  O6  1  0.017  0.749  0.569  1.0
  O  O7  1  0.081  0.416  0.683  1.0
  O  O8  1  0.902  0.082  0.748  1.0
  F  F9  1  0.007  0.250  0.385  1.0
  F  F10  1  0.275  0.916  0.673  1.0
  F  F11  1  0.718  0.583  0.942  1.0
  F  F12  1  0.616  0.750  0.382  1.0
  F  F13  1  0.405  0.755  0.982  1.0
  F  F14  1  0.280  0.421  0.072  1.0
  F  F15  1  0.716  0.083  0.335  1.0
  F  F16  1  0.669  0.416  0.283  1.0
  F  F17  1  0.315  0.088  0.946  1.0
  F  F18  1  0.066  0.922  0.278  1.0
  F  F19  1  0.929  0.579  0.333  1.0
  F  F20  1  0.611  0.256  0.990  1.0
  F  F21  1  0.405  0.246  0.596  1.0
  F  F22  1  0.665  0.912  0.072  1.0
  F  F23  1  0.323  0.589  0.733  1.0
[/CIF]
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The material structure described by V2OF5 crystallizes in the trigonal P3_1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are five 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 bent 150 degrees geometry to one V(1) and one V(2) 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 bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.090
_cell_length_b   13.250
_cell_length_c   5.091
_cell_angle_alpha   89.988
_cell_angle_beta   59.988
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   297.294
_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  0.306  0.827  0.354  1.0
  V  V1  1  0.682  0.669  0.657  1.0
  V  V2  1  0.688  0.161  0.673  1.0
  V  V3  1  0.006  0.494  0.973  1.0
  V  V4  1  0.991  0.002  0.994  1.0
  V  V5  1  0.327  0.336  0.349  1.0
  O  O6  1  0.017  0.749  0.569  1.0
  O  O7  1  0.081  0.416  0.683  1.0
  O  O8  1  0.902  0.082  0.748  1.0
  F  F9  1  0.007  0.250  0.385  1.0
  F  F10  1  0.275  0.916  0.673  1.0
  F  F11  1  0.718  0.583  0.942  1.0
  F  F12  1  0.616  0.750  0.382  1.0
  F  F13  1  0.405  0.755  0.982  1.0
  F  F14  1  0.280  0.421  0.072  1.0
  F  F15  1  0.716  0.083  0.335  1.0
  F  F16  1  0.669  0.416  0.283  1.0
  F  F17  1  0.315  0.088  0.946  1.0
  F  F18  1  0.066  0.922  0.278  1.0
  F  F19  1  0.929  0.579  0.333  1.0
  F  F20  1  0.611  0.256  0.990  1.0
  F  F21  1  0.405  0.246  0.596  1.0
  F  F22  1  0.665  0.912  0.072  1.0
  F  F23  1  0.323  0.589  0.733  1.0
[/CIF]
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