The material structure 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(1), one O(3), one F(1), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 20-28°. In the second V site, V(2) is bonded to one O(2), one O(3), one F(2), one F(4), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 20-34°. In the third V site, V(3) is bonded to one O(2), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the fourth V site, V(4) is bonded to one O(1), one F(1), one F(3), one F(6), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 21-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) 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(1) and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) 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(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. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) 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 Crystallographic Information File (CIF) [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.081
_cell_length_b   5.294
_cell_length_c   8.955
_cell_angle_alpha   73.727
_cell_angle_beta   90.443
_cell_angle_gamma   61.076
_symmetry_Int_Tables_number   1
_cell_volume   199.442
_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  0.753  0.499  0.251  1.0
  V  V1  1  0.464  0.012  0.502  1.0
  V  V2  1  0.263  0.520  0.745  1.0
  V  V3  1  0.037  0.984  0.003  1.0
  O  O4  1  0.400  0.750  0.086  1.0
  O  O5  1  0.398  0.752  0.666  1.0
  O  O6  1  0.102  0.253  0.412  1.0
  F  F7  1  0.899  0.772  0.170  1.0
  F  F8  1  0.912  0.733  0.580  1.0
  F  F9  1  0.966  0.269  0.118  1.0
  F  F10  1  0.531  0.739  0.378  1.0
  F  F11  1  0.607  0.227  0.333  1.0
  F  F12  1  0.581  0.252  0.925  1.0
  F  F13  1  0.489  0.234  0.632  1.0
  F  F14  1  0.014  0.752  0.875  1.0
  F  F15  1  0.084  0.250  0.824  1.0
[/CIF]
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The material structure 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(1), one O(3), one F(1), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 20-28°. In the second V site, V(2) is bonded to one O(2), one O(3), one F(2), one F(4), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 20-34°. In the third V site, V(3) is bonded to one O(2), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the fourth V site, V(4) is bonded to one O(1), one F(1), one F(3), one F(6), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 21-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) 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(1) and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) 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(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. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) 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 Crystallographic Information File (CIF) [CIF]
data_V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.081
_cell_length_b   5.294
_cell_length_c   8.955
_cell_angle_alpha   73.727
_cell_angle_beta   90.443
_cell_angle_gamma   61.076
_symmetry_Int_Tables_number   1
_cell_volume   199.442
_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  0.753  0.499  0.251  1.0
  V  V1  1  0.464  0.012  0.502  1.0
  V  V2  1  0.263  0.520  0.745  1.0
  V  V3  1  0.037  0.984  0.003  1.0
  O  O4  1  0.400  0.750  0.086  1.0
  O  O5  1  0.398  0.752  0.666  1.0
  O  O6  1  0.102  0.253  0.412  1.0
  F  F7  1  0.899  0.772  0.170  1.0
  F  F8  1  0.912  0.733  0.580  1.0
  F  F9  1  0.966  0.269  0.118  1.0
  F  F10  1  0.531  0.739  0.378  1.0
  F  F11  1  0.607  0.227  0.333  1.0
  F  F12  1  0.581  0.252  0.925  1.0
  F  F13  1  0.489  0.234  0.632  1.0
  F  F14  1  0.014  0.752  0.875  1.0
  F  F15  1  0.084  0.250  0.824  1.0
[/CIF]
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