The structure described by VOF2 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(5) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(4), and two equivalent F(6) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-37°. In the third V site, V(3) is bonded to one O(1), one O(3), one F(1), one F(2), one F(4), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-37°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(1), one F(2), one F(3), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-36°. 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(1) and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are six 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(4) 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(2) and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.196
_cell_length_b   5.238
_cell_length_c   13.389
_cell_angle_alpha   88.763
_cell_angle_beta   89.338
_cell_angle_gamma   60.283
_symmetry_Int_Tables_number   1
_cell_volume   316.370
_cell_formula_units_Z   6
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  0.000  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.379  0.349  0.833  1.0
  V  V3  1  0.699  0.667  0.663  1.0
  V  V4  1  0.301  0.333  0.337  1.0
  V  V5  1  0.621  0.651  0.167  1.0
  O  O6  1  0.664  0.247  0.914  1.0
  O  O7  1  0.912  0.748  0.588  1.0
  O  O8  1  0.567  0.430  0.247  1.0
  O  O9  1  0.433  0.570  0.753  1.0
  O  O10  1  0.088  0.252  0.412  1.0
  O  O11  1  0.336  0.753  0.086  1.0
  F  F12  1  0.022  0.398  0.752  1.0
  F  F13  1  0.599  0.996  0.755  1.0
  F  F14  1  0.666  0.070  0.411  1.0
  F  F15  1  0.914  0.353  0.086  1.0
  F  F16  1  0.736  0.338  0.583  1.0
  F  F17  1  0.401  0.004  0.245  1.0
  F  F18  1  0.978  0.602  0.248  1.0
  F  F19  1  0.256  0.080  0.913  1.0
  F  F20  1  0.744  0.920  0.087  1.0
  F  F21  1  0.264  0.662  0.417  1.0
  F  F22  1  0.086  0.647  0.914  1.0
  F  F23  1  0.334  0.930  0.589  1.0
[/CIF]
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The structure described by VOF2 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent F(3), and two equivalent F(5) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(4), and two equivalent F(6) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-37°. In the third V site, V(3) is bonded to one O(1), one O(3), one F(1), one F(2), one F(4), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-37°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(1), one F(2), one F(3), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-36°. 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(1) and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. There are six 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(4) 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(2) and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.196
_cell_length_b   5.238
_cell_length_c   13.389
_cell_angle_alpha   88.763
_cell_angle_beta   89.338
_cell_angle_gamma   60.283
_symmetry_Int_Tables_number   1
_cell_volume   316.370
_cell_formula_units_Z   6
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  0.000  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.379  0.349  0.833  1.0
  V  V3  1  0.699  0.667  0.663  1.0
  V  V4  1  0.301  0.333  0.337  1.0
  V  V5  1  0.621  0.651  0.167  1.0
  O  O6  1  0.664  0.247  0.914  1.0
  O  O7  1  0.912  0.748  0.588  1.0
  O  O8  1  0.567  0.430  0.247  1.0
  O  O9  1  0.433  0.570  0.753  1.0
  O  O10  1  0.088  0.252  0.412  1.0
  O  O11  1  0.336  0.753  0.086  1.0
  F  F12  1  0.022  0.398  0.752  1.0
  F  F13  1  0.599  0.996  0.755  1.0
  F  F14  1  0.666  0.070  0.411  1.0
  F  F15  1  0.914  0.353  0.086  1.0
  F  F16  1  0.736  0.338  0.583  1.0
  F  F17  1  0.401  0.004  0.245  1.0
  F  F18  1  0.978  0.602  0.248  1.0
  F  F19  1  0.256  0.080  0.913  1.0
  F  F20  1  0.744  0.920  0.087  1.0
  F  F21  1  0.264  0.662  0.417  1.0
  F  F22  1  0.086  0.647  0.914  1.0
  F  F23  1  0.334  0.930  0.589  1.0
[/CIF]
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