The material described by VOF2 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(2), one F(3), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. In the second V site, V(2) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(4), one F(5), and one F(8) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. There are four 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) 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. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) 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(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) 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. is represented by the CIF file [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   5.091
_cell_length_c   9.138
_cell_angle_alpha   75.216
_cell_angle_beta   74.494
_cell_angle_gamma   60.811
_symmetry_Int_Tables_number   1
_cell_volume   195.882
_cell_formula_units_Z   4
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  0.997  0.004  0.002  1.0
  V  V1  1  0.209  0.268  0.249  1.0
  V  V2  1  0.526  0.520  0.501  1.0
  V  V3  1  0.775  0.747  0.756  1.0
  O  O4  1  0.052  0.209  0.128  1.0
  O  O5  1  0.535  0.691  0.629  1.0
  O  O6  1  0.950  0.794  0.872  1.0
  O  O7  1  0.868  0.466  0.377  1.0
  F  F8  1  0.273  0.876  0.380  1.0
  F  F9  1  0.367  0.982  0.869  1.0
  F  F10  1  0.232  0.626  0.124  1.0
  F  F11  1  0.133  0.513  0.620  1.0
  F  F12  1  0.457  0.293  0.372  1.0
  F  F13  1  0.771  0.374  0.877  1.0
  F  F14  1  0.631  0.024  0.134  1.0
  F  F15  1  0.725  0.113  0.611  1.0
[/CIF]
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The material described by VOF2 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(2), one F(3), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. In the second V site, V(2) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(4), one F(5), and one F(8) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. There are four 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) 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. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) 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(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) 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. is represented by the CIF file [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   5.091
_cell_length_c   9.138
_cell_angle_alpha   75.216
_cell_angle_beta   74.494
_cell_angle_gamma   60.811
_symmetry_Int_Tables_number   1
_cell_volume   195.882
_cell_formula_units_Z   4
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  0.997  0.004  0.002  1.0
  V  V1  1  0.209  0.268  0.249  1.0
  V  V2  1  0.526  0.520  0.501  1.0
  V  V3  1  0.775  0.747  0.756  1.0
  O  O4  1  0.052  0.209  0.128  1.0
  O  O5  1  0.535  0.691  0.629  1.0
  O  O6  1  0.950  0.794  0.872  1.0
  O  O7  1  0.868  0.466  0.377  1.0
  F  F8  1  0.273  0.876  0.380  1.0
  F  F9  1  0.367  0.982  0.869  1.0
  F  F10  1  0.232  0.626  0.124  1.0
  F  F11  1  0.133  0.513  0.620  1.0
  F  F12  1  0.457  0.293  0.372  1.0
  F  F13  1  0.771  0.374  0.877  1.0
  F  F14  1  0.631  0.024  0.134  1.0
  F  F15  1  0.725  0.113  0.611  1.0
[/CIF]
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