The compound described by V4(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(2), one F(4), one F(5), one F(6), and one F(8) atom to form VOF5 octahedra that share corners with two equivalent V(2)O2F4 octahedra and corners with four equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(3), one F(5), one F(6), and one F(7) atom to form distorted VO2F4 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the third V site, V(3) is bonded to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one F(1), one F(3), one F(7), and one F(9) atom to form distorted VO2F4 octahedra that share corners with two equivalent V(3)OF5 octahedra and corners with four equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. 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(4) 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(2) and one V(4) atom. There are nine 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(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) 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(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF file [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.304
_cell_length_c   7.349
_cell_angle_alpha   93.424
_cell_angle_beta   90.013
_cell_angle_gamma   90.608
_symmetry_Int_Tables_number   1
_cell_volume   196.639
_cell_formula_units_Z   1
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  0.519  0.519  0.506  1.0
  V  V1  1  0.472  0.537  0.008  1.0
  V  V2  1  0.998  0.992  0.501  1.0
  V  V3  1  0.962  0.027  0.992  1.0
  O  O4  1  0.296  0.790  0.047  1.0
  O  O5  1  0.707  0.782  0.543  1.0
  O  O6  1  0.712  0.204  0.948  1.0
  F  F7  1  0.118  0.997  0.751  1.0
  F  F8  1  0.200  0.691  0.444  1.0
  F  F9  1  0.209  0.290  0.066  1.0
  F  F10  1  0.310  0.202  0.449  1.0
  F  F11  1  0.385  0.486  0.751  1.0
  F  F12  1  0.614  0.492  0.247  1.0
  F  F13  1  0.799  0.698  0.939  1.0
  F  F14  1  0.808  0.295  0.558  1.0
  F  F15  1  0.892  0.995  0.249  1.0
[/CIF]
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The compound described by V4(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(2), one F(4), one F(5), one F(6), and one F(8) atom to form VOF5 octahedra that share corners with two equivalent V(2)O2F4 octahedra and corners with four equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(3), one F(5), one F(6), and one F(7) atom to form distorted VO2F4 octahedra that share corners with two equivalent V(1)OF5 octahedra and corners with four equivalent V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the third V site, V(3) is bonded to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with two equivalent V(4)O2F4 octahedra and corners with four equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one F(1), one F(3), one F(7), and one F(9) atom to form distorted VO2F4 octahedra that share corners with two equivalent V(3)OF5 octahedra and corners with four equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. 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(4) 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(2) and one V(4) atom. There are nine 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(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) 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(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF file [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.304
_cell_length_c   7.349
_cell_angle_alpha   93.424
_cell_angle_beta   90.013
_cell_angle_gamma   90.608
_symmetry_Int_Tables_number   1
_cell_volume   196.639
_cell_formula_units_Z   1
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  0.519  0.519  0.506  1.0
  V  V1  1  0.472  0.537  0.008  1.0
  V  V2  1  0.998  0.992  0.501  1.0
  V  V3  1  0.962  0.027  0.992  1.0
  O  O4  1  0.296  0.790  0.047  1.0
  O  O5  1  0.707  0.782  0.543  1.0
  O  O6  1  0.712  0.204  0.948  1.0
  F  F7  1  0.118  0.997  0.751  1.0
  F  F8  1  0.200  0.691  0.444  1.0
  F  F9  1  0.209  0.290  0.066  1.0
  F  F10  1  0.310  0.202  0.449  1.0
  F  F11  1  0.385  0.486  0.751  1.0
  F  F12  1  0.614  0.492  0.247  1.0
  F  F13  1  0.799  0.698  0.939  1.0
  F  F14  1  0.808  0.295  0.558  1.0
  F  F15  1  0.892  0.995  0.249  1.0
[/CIF]
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