The material described by VOF2 crystallizes in the monoclinic P2/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   7.614
_cell_length_c   5.256
_cell_angle_alpha   92.566
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.310
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.500  0.000  0.500  1.0
  V  V2  1  1.000  0.500  0.000  1.0
  V  V3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.786  0.535  0.285  1.0
  O  O5  1  0.786  0.965  0.715  1.0
  O  O6  1  0.214  0.035  0.285  1.0
  O  O7  1  0.214  0.465  0.715  1.0
  F  F8  1  0.889  0.250  1.000  1.0
  F  F9  1  0.704  0.928  0.203  1.0
  F  F10  1  0.704  0.572  0.797  1.0
  F  F11  1  0.606  0.250  0.500  1.0
  F  F12  1  0.394  0.750  0.500  1.0
  F  F13  1  0.296  0.428  0.203  1.0
  F  F14  1  0.296  0.072  0.797  1.0
  F  F15  1  0.111  0.750  0.000  1.0
[/CIF]
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The material described by VOF2 crystallizes in the monoclinic P2/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   7.614
_cell_length_c   5.256
_cell_angle_alpha   92.566
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.310
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.500  0.000  0.500  1.0
  V  V2  1  1.000  0.500  0.000  1.0
  V  V3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.786  0.535  0.285  1.0
  O  O5  1  0.786  0.965  0.715  1.0
  O  O6  1  0.214  0.035  0.285  1.0
  O  O7  1  0.214  0.465  0.715  1.0
  F  F8  1  0.889  0.250  1.000  1.0
  F  F9  1  0.704  0.928  0.203  1.0
  F  F10  1  0.704  0.572  0.797  1.0
  F  F11  1  0.606  0.250  0.500  1.0
  F  F12  1  0.394  0.750  0.500  1.0
  F  F13  1  0.296  0.428  0.203  1.0
  F  F14  1  0.296  0.072  0.797  1.0
  F  F15  1  0.111  0.750  0.000  1.0
[/CIF]
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