The structure described by VOF2 crystallizes in the monoclinic Cc space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one F(3), one F(4), one F(5), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(5) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. 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(2) 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(3) atom. There are six inequivalent F sites. In the first F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) 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   5.074
_cell_length_b   5.074
_cell_length_c   13.171
_cell_angle_alpha   89.434
_cell_angle_beta   89.434
_cell_angle_gamma   59.721
_symmetry_Int_Tables_number   1
_cell_volume   292.841
_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  0.004  0.021  0.493  1.0
  V  V1  1  0.021  0.004  0.993  1.0
  V  V2  1  0.647  0.711  0.828  1.0
  V  V3  1  0.304  0.368  0.658  1.0
  V  V4  1  0.711  0.647  0.328  1.0
  V  V5  1  0.368  0.304  0.158  1.0
  O  O6  1  0.324  0.926  0.919  1.0
  O  O7  1  0.995  0.587  0.253  1.0
  O  O8  1  0.087  0.654  0.582  1.0
  O  O9  1  0.587  0.995  0.753  1.0
  O  O10  1  0.926  0.324  0.419  1.0
  O  O11  1  0.654  0.087  0.082  1.0
  F  F12  1  0.994  0.393  0.751  1.0
  F  F13  1  0.386  0.599  0.756  1.0
  F  F14  1  0.337  0.726  0.414  1.0
  F  F15  1  0.049  0.289  0.083  1.0
  F  F16  1  0.289  0.049  0.583  1.0
  F  F17  1  0.599  0.386  0.256  1.0
  F  F18  1  0.726  0.337  0.914  1.0
  F  F19  1  0.393  0.994  0.251  1.0
  F  F20  1  0.255  0.689  0.093  1.0
  F  F21  1  0.722  0.934  0.420  1.0
  F  F22  1  0.934  0.722  0.920  1.0
  F  F23  1  0.689  0.255  0.593  1.0
[/CIF]
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The structure described by VOF2 crystallizes in the monoclinic Cc space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one F(3), one F(4), one F(5), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(5) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. 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(2) 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(3) atom. There are six inequivalent F sites. In the first F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) 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   5.074
_cell_length_b   5.074
_cell_length_c   13.171
_cell_angle_alpha   89.434
_cell_angle_beta   89.434
_cell_angle_gamma   59.721
_symmetry_Int_Tables_number   1
_cell_volume   292.841
_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  0.004  0.021  0.493  1.0
  V  V1  1  0.021  0.004  0.993  1.0
  V  V2  1  0.647  0.711  0.828  1.0
  V  V3  1  0.304  0.368  0.658  1.0
  V  V4  1  0.711  0.647  0.328  1.0
  V  V5  1  0.368  0.304  0.158  1.0
  O  O6  1  0.324  0.926  0.919  1.0
  O  O7  1  0.995  0.587  0.253  1.0
  O  O8  1  0.087  0.654  0.582  1.0
  O  O9  1  0.587  0.995  0.753  1.0
  O  O10  1  0.926  0.324  0.419  1.0
  O  O11  1  0.654  0.087  0.082  1.0
  F  F12  1  0.994  0.393  0.751  1.0
  F  F13  1  0.386  0.599  0.756  1.0
  F  F14  1  0.337  0.726  0.414  1.0
  F  F15  1  0.049  0.289  0.083  1.0
  F  F16  1  0.289  0.049  0.583  1.0
  F  F17  1  0.599  0.386  0.256  1.0
  F  F18  1  0.726  0.337  0.914  1.0
  F  F19  1  0.393  0.994  0.251  1.0
  F  F20  1  0.255  0.689  0.093  1.0
  F  F21  1  0.722  0.934  0.420  1.0
  F  F22  1  0.934  0.722  0.920  1.0
  F  F23  1  0.689  0.255  0.593  1.0
[/CIF]
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