The crystal structure described by VOF2 crystallizes in the triclinic P-1 space group. There are three 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(4) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. 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(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. There are two 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. There are four 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(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.172
_cell_length_b   5.195
_cell_length_c   9.351
_cell_angle_alpha   89.216
_cell_angle_beta   106.001
_cell_angle_gamma   119.184
_symmetry_Int_Tables_number   1
_cell_volume   208.645
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.554  0.266  0.750  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.446  0.734  0.250  1.0
  O  O4  1  0.827  0.209  0.871  1.0
  O  O5  1  0.256  0.549  0.372  1.0
  O  O6  1  0.744  0.451  0.628  1.0
  O  O7  1  0.173  0.791  0.129  1.0
  F  F8  1  0.166  0.277  0.627  1.0
  F  F9  1  0.358  0.391  0.129  1.0
  F  F10  1  0.645  0.117  0.370  1.0
  F  F11  1  0.249  0.033  0.870  1.0
  F  F12  1  0.751  0.967  0.130  1.0
  F  F13  1  0.355  0.883  0.630  1.0
  F  F14  1  0.642  0.609  0.871  1.0
  F  F15  1  0.834  0.723  0.373  1.0
[/CIF]
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The crystal structure described by VOF2 crystallizes in the triclinic P-1 space group. There are three 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(4) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. 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(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-38°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. There are two 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. There are four 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(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_VOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.172
_cell_length_b   5.195
_cell_length_c   9.351
_cell_angle_alpha   89.216
_cell_angle_beta   106.001
_cell_angle_gamma   119.184
_symmetry_Int_Tables_number   1
_cell_volume   208.645
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.554  0.266  0.750  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.446  0.734  0.250  1.0
  O  O4  1  0.827  0.209  0.871  1.0
  O  O5  1  0.256  0.549  0.372  1.0
  O  O6  1  0.744  0.451  0.628  1.0
  O  O7  1  0.173  0.791  0.129  1.0
  F  F8  1  0.166  0.277  0.627  1.0
  F  F9  1  0.358  0.391  0.129  1.0
  F  F10  1  0.645  0.117  0.370  1.0
  F  F11  1  0.249  0.033  0.870  1.0
  F  F12  1  0.751  0.967  0.130  1.0
  F  F13  1  0.355  0.883  0.630  1.0
  F  F14  1  0.642  0.609  0.871  1.0
  F  F15  1  0.834  0.723  0.373  1.0
[/CIF]
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