The compound 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(13), one F(15), one F(2), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 14-31°. In the second V site, V(2) is bonded to one O(3), one F(12), one F(14), one F(3), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. In the third V site, V(3) is bonded to one O(1), one F(1), one F(11), one F(14), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 21-31°. In the fourth V site, V(4) is bonded to one O(1), one F(1), one F(11), one F(15), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 14-31°. In the fifth V site, V(5) is bonded to one O(2), one F(10), one F(13), one F(2), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. In the sixth V site, V(6) is bonded to one O(3), one F(10), one F(12), one F(3), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) 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(3) and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(5) 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(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a linear geometry to one V(1) and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.325
_cell_length_b   13.494
_cell_length_c   5.310
_cell_angle_alpha   89.876
_cell_angle_beta   119.971
_cell_angle_gamma   89.788
_symmetry_Int_Tables_number   1
_cell_volume   330.560
_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  0.000  0.495  0.032  1.0
  V  V1  1  0.973  0.006  0.973  1.0
  V  V2  1  0.650  0.832  0.320  1.0
  V  V3  1  0.329  0.672  0.696  1.0
  V  V4  1  0.680  0.336  0.337  1.0
  V  V5  1  0.345  0.165  0.667  1.0
  O  O6  1  0.410  0.748  0.977  1.0
  O  O7  1  0.921  0.419  0.234  1.0
  O  O8  1  0.690  0.081  0.771  1.0
  F  F9  1  0.984  0.745  0.409  1.0
  F  F10  1  0.344  0.421  0.087  1.0
  F  F11  1  0.092  0.079  0.339  1.0
  F  F12  1  0.321  0.919  0.234  1.0
  F  F13  1  0.245  0.587  0.344  1.0
  F  F14  1  0.590  0.251  0.001  1.0
  F  F15  1  0.002  0.249  0.588  1.0
  F  F16  1  0.752  0.914  0.077  1.0
  F  F17  1  0.087  0.580  0.765  1.0
  F  F18  1  0.415  0.251  0.415  1.0
  F  F19  1  0.567  0.748  0.570  1.0
  F  F20  1  0.262  0.081  0.922  1.0
  F  F21  1  0.759  0.420  0.668  1.0
  F  F22  1  0.918  0.916  0.663  1.0
  F  F23  1  0.666  0.584  0.911  1.0
[/CIF]
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The compound 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(13), one F(15), one F(2), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 14-31°. In the second V site, V(2) is bonded to one O(3), one F(12), one F(14), one F(3), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. In the third V site, V(3) is bonded to one O(1), one F(1), one F(11), one F(14), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 21-31°. In the fourth V site, V(4) is bonded to one O(1), one F(1), one F(11), one F(15), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 14-31°. In the fifth V site, V(5) is bonded to one O(2), one F(10), one F(13), one F(2), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. In the sixth V site, V(6) is bonded to one O(3), one F(10), one F(12), one F(3), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) 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(3) and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(5) 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(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a linear geometry to one V(1) and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.325
_cell_length_b   13.494
_cell_length_c   5.310
_cell_angle_alpha   89.876
_cell_angle_beta   119.971
_cell_angle_gamma   89.788
_symmetry_Int_Tables_number   1
_cell_volume   330.560
_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  0.000  0.495  0.032  1.0
  V  V1  1  0.973  0.006  0.973  1.0
  V  V2  1  0.650  0.832  0.320  1.0
  V  V3  1  0.329  0.672  0.696  1.0
  V  V4  1  0.680  0.336  0.337  1.0
  V  V5  1  0.345  0.165  0.667  1.0
  O  O6  1  0.410  0.748  0.977  1.0
  O  O7  1  0.921  0.419  0.234  1.0
  O  O8  1  0.690  0.081  0.771  1.0
  F  F9  1  0.984  0.745  0.409  1.0
  F  F10  1  0.344  0.421  0.087  1.0
  F  F11  1  0.092  0.079  0.339  1.0
  F  F12  1  0.321  0.919  0.234  1.0
  F  F13  1  0.245  0.587  0.344  1.0
  F  F14  1  0.590  0.251  0.001  1.0
  F  F15  1  0.002  0.249  0.588  1.0
  F  F16  1  0.752  0.914  0.077  1.0
  F  F17  1  0.087  0.580  0.765  1.0
  F  F18  1  0.415  0.251  0.415  1.0
  F  F19  1  0.567  0.748  0.570  1.0
  F  F20  1  0.262  0.081  0.922  1.0
  F  F21  1  0.759  0.420  0.668  1.0
  F  F22  1  0.918  0.916  0.663  1.0
  F  F23  1  0.666  0.584  0.911  1.0
[/CIF]
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