The compound described by FVO2 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 O(3), and two equivalent F(2) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 12-32°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 12-35°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. 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(2) and one V(3) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(2) 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 two 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   5.108
_cell_length_c   9.008
_cell_angle_alpha   76.521
_cell_angle_beta   76.008
_cell_angle_gamma   62.189
_symmetry_Int_Tables_number   1
_cell_volume   198.576
_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  0.207  0.315  0.250  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.793  0.685  0.750  1.0
  O  O4  1  0.201  0.625  0.124  1.0
  O  O5  1  0.126  0.537  0.627  1.0
  O  O6  1  0.060  0.183  0.126  1.0
  O  O7  1  0.546  0.703  0.623  1.0
  O  O8  1  0.454  0.297  0.377  1.0
  O  O9  1  0.940  0.817  0.874  1.0
  O  O10  1  0.874  0.463  0.373  1.0
  O  O11  1  0.799  0.375  0.876  1.0
  F  F12  1  0.291  0.864  0.377  1.0
  F  F13  1  0.372  0.963  0.875  1.0
  F  F14  1  0.628  0.037  0.125  1.0
  F  F15  1  0.709  0.136  0.623  1.0
[/CIF]
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The compound described by FVO2 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 O(3), and two equivalent F(2) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 12-32°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 12-35°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. 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(2) and one V(3) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(2) 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 two 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   5.108
_cell_length_c   9.008
_cell_angle_alpha   76.521
_cell_angle_beta   76.008
_cell_angle_gamma   62.189
_symmetry_Int_Tables_number   1
_cell_volume   198.576
_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  0.207  0.315  0.250  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.793  0.685  0.750  1.0
  O  O4  1  0.201  0.625  0.124  1.0
  O  O5  1  0.126  0.537  0.627  1.0
  O  O6  1  0.060  0.183  0.126  1.0
  O  O7  1  0.546  0.703  0.623  1.0
  O  O8  1  0.454  0.297  0.377  1.0
  O  O9  1  0.940  0.817  0.874  1.0
  O  O10  1  0.874  0.463  0.373  1.0
  O  O11  1  0.799  0.375  0.876  1.0
  F  F12  1  0.291  0.864  0.377  1.0
  F  F13  1  0.372  0.963  0.875  1.0
  F  F14  1  0.628  0.037  0.125  1.0
  F  F15  1  0.709  0.136  0.623  1.0
[/CIF]
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