The structure described by VOF2 crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), one F(4), one F(7), and two equivalent F(6) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-37°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(2), one F(3), one F(4), and one F(5) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 17-40°. In the third V site, V(3) is bonded to one O(1), one O(3), one F(1), one F(2), one F(5), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(3) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(3) is bonded in a linear geometry to two equivalent V(2) atoms. In the fifth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.896
_cell_length_b   11.896
_cell_length_c   5.397
_cell_angle_alpha   78.775
_cell_angle_beta   78.775
_cell_angle_gamma   25.303
_symmetry_Int_Tables_number   1
_cell_volume   319.892
_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  0.146  0.355  0.733  1.0
  V  V1  1  0.302  0.527  0.613  1.0
  V  V2  1  0.473  0.698  0.387  1.0
  V  V3  1  0.645  0.854  0.267  1.0
  V  V4  1  0.977  0.186  0.883  1.0
  V  V5  1  0.814  0.023  0.117  1.0
  O  O6  1  0.044  0.764  0.812  1.0
  O  O7  1  0.236  0.956  0.188  1.0
  O  O8  1  0.387  0.091  0.473  1.0
  O  O9  1  0.781  0.363  0.645  1.0
  O  O10  1  0.637  0.219  0.355  1.0
  O  O11  1  0.909  0.613  0.527  1.0
  F  F12  1  0.021  0.979  0.000  1.0
  F  F13  1  0.114  0.683  0.310  1.0
  F  F14  1  0.330  0.670  0.500  1.0
  F  F15  1  0.346  0.321  0.677  1.0
  F  F16  1  0.577  0.296  0.846  1.0
  F  F17  1  0.704  0.423  0.154  1.0
  F  F18  1  0.317  0.886  0.690  1.0
  F  F19  1  0.439  0.032  0.969  1.0
  F  F20  1  0.663  0.005  0.146  1.0
  F  F21  1  0.679  0.654  0.323  1.0
  F  F22  1  0.968  0.561  0.031  1.0
  F  F23  1  0.995  0.337  0.854  1.0
[/CIF]
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The structure described by VOF2 crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), one F(4), one F(7), and two equivalent F(6) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-37°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(2), one F(3), one F(4), and one F(5) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 17-40°. In the third V site, V(3) is bonded to one O(1), one O(3), one F(1), one F(2), one F(5), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. There are seven inequivalent F sites. In the first F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(3) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(3) is bonded in a linear geometry to two equivalent V(2) atoms. In the fifth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.896
_cell_length_b   11.896
_cell_length_c   5.397
_cell_angle_alpha   78.775
_cell_angle_beta   78.775
_cell_angle_gamma   25.303
_symmetry_Int_Tables_number   1
_cell_volume   319.892
_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  0.146  0.355  0.733  1.0
  V  V1  1  0.302  0.527  0.613  1.0
  V  V2  1  0.473  0.698  0.387  1.0
  V  V3  1  0.645  0.854  0.267  1.0
  V  V4  1  0.977  0.186  0.883  1.0
  V  V5  1  0.814  0.023  0.117  1.0
  O  O6  1  0.044  0.764  0.812  1.0
  O  O7  1  0.236  0.956  0.188  1.0
  O  O8  1  0.387  0.091  0.473  1.0
  O  O9  1  0.781  0.363  0.645  1.0
  O  O10  1  0.637  0.219  0.355  1.0
  O  O11  1  0.909  0.613  0.527  1.0
  F  F12  1  0.021  0.979  0.000  1.0
  F  F13  1  0.114  0.683  0.310  1.0
  F  F14  1  0.330  0.670  0.500  1.0
  F  F15  1  0.346  0.321  0.677  1.0
  F  F16  1  0.577  0.296  0.846  1.0
  F  F17  1  0.704  0.423  0.154  1.0
  F  F18  1  0.317  0.886  0.690  1.0
  F  F19  1  0.439  0.032  0.969  1.0
  F  F20  1  0.663  0.005  0.146  1.0
  F  F21  1  0.679  0.654  0.323  1.0
  F  F22  1  0.968  0.561  0.031  1.0
  F  F23  1  0.995  0.337  0.854  1.0
[/CIF]
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