The material described by V2OF5 crystallizes in the triclinic P1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(10), one F(14), one F(3), one F(4), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(12), one F(2), one F(6), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the third V site, V(3) is bonded to one O(2), one F(10), one F(13), one F(14), one F(15), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the fourth V site, V(4) is bonded to one O(3), one F(11), one F(12), one F(2), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. In the fifth V site, V(5) is bonded to one O(3), one F(11), one F(3), one F(4), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. In the sixth V site, V(6) is bonded to one O(1), one F(1), one F(13), one F(15), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are three 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(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. is represented by the CIF file [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   5.320
_cell_length_c   12.518
_cell_angle_alpha   91.486
_cell_angle_beta   90.655
_cell_angle_gamma   118.782
_symmetry_Int_Tables_number   1
_cell_volume   297.943
_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  0.659  0.337  0.323  1.0
  V  V1  1  0.676  0.349  0.835  1.0
  V  V2  1  0.343  0.651  0.168  1.0
  V  V3  1  0.322  0.684  0.657  1.0
  V  V4  1  0.003  0.997  0.500  1.0
  V  V5  1  0.003  0.973  0.995  1.0
  O  O6  1  0.919  0.681  0.917  1.0
  O  O7  1  0.539  0.466  0.223  1.0
  O  O8  1  0.198  0.813  0.559  1.0
  F  F9  1  0.880  0.153  0.885  1.0
  F  F10  1  0.921  0.450  0.714  1.0
  F  F11  1  0.792  0.202  0.448  1.0
  F  F12  1  0.725  0.662  0.420  1.0
  F  F13  1  0.739  0.877  0.619  1.0
  F  F14  1  0.414  0.213  0.954  1.0
  F  F15  1  0.596  0.810  0.049  1.0
  F  F16  1  0.457  0.522  0.777  1.0
  F  F17  1  0.256  0.120  0.380  1.0
  F  F18  1  0.613  0.993  0.250  1.0
  F  F19  1  0.274  0.342  0.578  1.0
  F  F20  1  0.390  0.984  0.760  1.0
  F  F21  1  0.069  0.328  0.083  1.0
  F  F22  1  0.078  0.529  0.286  1.0
  F  F23  1  0.133  0.866  0.122  1.0
[/CIF]
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The material described by V2OF5 crystallizes in the triclinic P1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(10), one F(14), one F(3), one F(4), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. In the second V site, V(2) is bonded to one O(1), one F(1), one F(12), one F(2), one F(6), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the third V site, V(3) is bonded to one O(2), one F(10), one F(13), one F(14), one F(15), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the fourth V site, V(4) is bonded to one O(3), one F(11), one F(12), one F(2), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. In the fifth V site, V(5) is bonded to one O(3), one F(11), one F(3), one F(4), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. In the sixth V site, V(6) is bonded to one O(1), one F(1), one F(13), one F(15), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are three 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(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. is represented by the CIF file [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.108
_cell_length_b   5.320
_cell_length_c   12.518
_cell_angle_alpha   91.486
_cell_angle_beta   90.655
_cell_angle_gamma   118.782
_symmetry_Int_Tables_number   1
_cell_volume   297.943
_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  0.659  0.337  0.323  1.0
  V  V1  1  0.676  0.349  0.835  1.0
  V  V2  1  0.343  0.651  0.168  1.0
  V  V3  1  0.322  0.684  0.657  1.0
  V  V4  1  0.003  0.997  0.500  1.0
  V  V5  1  0.003  0.973  0.995  1.0
  O  O6  1  0.919  0.681  0.917  1.0
  O  O7  1  0.539  0.466  0.223  1.0
  O  O8  1  0.198  0.813  0.559  1.0
  F  F9  1  0.880  0.153  0.885  1.0
  F  F10  1  0.921  0.450  0.714  1.0
  F  F11  1  0.792  0.202  0.448  1.0
  F  F12  1  0.725  0.662  0.420  1.0
  F  F13  1  0.739  0.877  0.619  1.0
  F  F14  1  0.414  0.213  0.954  1.0
  F  F15  1  0.596  0.810  0.049  1.0
  F  F16  1  0.457  0.522  0.777  1.0
  F  F17  1  0.256  0.120  0.380  1.0
  F  F18  1  0.613  0.993  0.250  1.0
  F  F19  1  0.274  0.342  0.578  1.0
  F  F20  1  0.390  0.984  0.760  1.0
  F  F21  1  0.069  0.328  0.083  1.0
  F  F22  1  0.078  0.529  0.286  1.0
  F  F23  1  0.133  0.866  0.122  1.0
[/CIF]
.