The crystal structure 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(3), one F(11), one F(13), one F(3), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. In the second V site, V(2) is bonded to one O(1), one F(12), one F(14), one F(15), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. In the third V site, V(3) is bonded to one O(1), one F(1), one F(10), one F(15), one F(2), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. In the fourth V site, V(4) is bonded to one O(3), one F(1), one F(10), 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 24-36°. In the fifth V site, V(5) is bonded to one O(2), one F(11), one F(13), 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 24-38°. In the sixth V site, V(6) is bonded to one O(2), one F(12), one F(14), one F(4), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. 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(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) 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(3) 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(2) and one V(6) 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(3) and one V(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) 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(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(6) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. is represented by the CIF file [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.089
_cell_length_b   5.089
_cell_length_c   13.245
_cell_angle_alpha   89.688
_cell_angle_beta   90.020
_cell_angle_gamma   60.524
_symmetry_Int_Tables_number   1
_cell_volume   298.630
_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  0.020  0.003  0.498  1.0
  V  V1  1  0.991  0.974  0.006  1.0
  V  V2  1  0.674  0.662  0.164  1.0
  V  V3  1  0.338  0.310  0.339  1.0
  V  V4  1  0.691  0.670  0.673  1.0
  V  V5  1  0.314  0.342  0.831  1.0
  O  O6  1  0.914  0.755  0.081  1.0
  O  O7  1  0.979  0.590  0.753  1.0
  O  O8  1  0.261  0.093  0.417  1.0
  F  F9  1  0.401  0.590  0.252  1.0
  F  F10  1  0.615  0.991  0.251  1.0
  F  F11  1  0.729  0.945  0.583  1.0
  F  F12  1  0.281  0.659  0.918  1.0
  F  F13  1  0.067  0.677  0.415  1.0
  F  F14  1  0.380  0.006  0.748  1.0
  F  F15  1  0.583  0.400  0.746  1.0
  F  F16  1  0.328  0.939  0.086  1.0
  F  F17  1  0.678  0.275  0.416  1.0
  F  F18  1  0.005  0.390  0.247  1.0
  F  F19  1  0.339  0.735  0.584  1.0
  F  F20  1  0.679  0.057  0.909  1.0
  F  F21  1  0.939  0.340  0.582  1.0
  F  F22  1  0.075  0.257  0.922  1.0
  F  F23  1  0.718  0.341  0.080  1.0
[/CIF]
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The crystal structure 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(3), one F(11), one F(13), one F(3), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. In the second V site, V(2) is bonded to one O(1), one F(12), one F(14), one F(15), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. In the third V site, V(3) is bonded to one O(1), one F(1), one F(10), one F(15), one F(2), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. In the fourth V site, V(4) is bonded to one O(3), one F(1), one F(10), 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 24-36°. In the fifth V site, V(5) is bonded to one O(2), one F(11), one F(13), 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 24-38°. In the sixth V site, V(6) is bonded to one O(2), one F(12), one F(14), one F(4), one F(6), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. 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(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) 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(3) 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(2) and one V(6) 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(3) and one V(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) 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(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(6) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. is represented by the CIF file [CIF]
data_V2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.089
_cell_length_b   5.089
_cell_length_c   13.245
_cell_angle_alpha   89.688
_cell_angle_beta   90.020
_cell_angle_gamma   60.524
_symmetry_Int_Tables_number   1
_cell_volume   298.630
_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  0.020  0.003  0.498  1.0
  V  V1  1  0.991  0.974  0.006  1.0
  V  V2  1  0.674  0.662  0.164  1.0
  V  V3  1  0.338  0.310  0.339  1.0
  V  V4  1  0.691  0.670  0.673  1.0
  V  V5  1  0.314  0.342  0.831  1.0
  O  O6  1  0.914  0.755  0.081  1.0
  O  O7  1  0.979  0.590  0.753  1.0
  O  O8  1  0.261  0.093  0.417  1.0
  F  F9  1  0.401  0.590  0.252  1.0
  F  F10  1  0.615  0.991  0.251  1.0
  F  F11  1  0.729  0.945  0.583  1.0
  F  F12  1  0.281  0.659  0.918  1.0
  F  F13  1  0.067  0.677  0.415  1.0
  F  F14  1  0.380  0.006  0.748  1.0
  F  F15  1  0.583  0.400  0.746  1.0
  F  F16  1  0.328  0.939  0.086  1.0
  F  F17  1  0.678  0.275  0.416  1.0
  F  F18  1  0.005  0.390  0.247  1.0
  F  F19  1  0.339  0.735  0.584  1.0
  F  F20  1  0.679  0.057  0.909  1.0
  F  F21  1  0.939  0.340  0.582  1.0
  F  F22  1  0.075  0.257  0.922  1.0
  F  F23  1  0.718  0.341  0.080  1.0
[/CIF]
.