The crystal structure described by FVO2 crystallizes in the trigonal P3_1 space group. There are two inequivalent V sites. In the first V site, V(1) 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 9-41°. 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 9-41°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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(1) and one V(2) 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(1) and one V(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted 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   5.119
_cell_length_b   5.119
_cell_length_c   12.778
_cell_angle_alpha   89.993
_cell_angle_beta   90.005
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   289.914
_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  0.638  0.600  0.503  1.0
  V  V1  1  0.657  0.704  0.003  1.0
  V  V2  1  0.961  0.362  0.169  1.0
  V  V3  1  0.296  0.952  0.336  1.0
  V  V4  1  0.048  0.343  0.670  1.0
  V  V5  1  0.400  0.039  0.836  1.0
  O  O6  1  0.670  0.250  0.248  1.0
  O  O7  1  0.750  0.420  0.581  1.0
  O  O8  1  0.915  0.572  0.080  1.0
  O  O9  1  0.004  0.770  0.416  1.0
  O  O10  1  0.657  0.085  0.747  1.0
  O  O11  1  0.230  0.234  0.749  1.0
  O  O12  1  0.766  0.996  0.082  1.0
  O  O13  1  0.429  0.343  0.414  1.0
  O  O14  1  0.255  0.677  0.251  1.0
  O  O15  1  0.580  0.330  0.914  1.0
  O  O16  1  0.322  0.577  0.584  1.0
  O  O17  1  0.423  0.745  0.918  1.0
  F  F18  1  0.098  0.092  0.248  1.0
  F  F19  1  0.994  0.902  0.915  1.0
  F  F20  1  0.071  0.654  0.752  1.0
  F  F21  1  0.907  0.006  0.582  1.0
  F  F22  1  0.346  0.417  0.085  1.0
  F  F23  1  0.583  0.929  0.418  1.0
[/CIF]
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The crystal structure described by FVO2 crystallizes in the trigonal P3_1 space group. There are two inequivalent V sites. In the first V site, V(1) 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 9-41°. 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 9-41°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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(1) and one V(2) 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(1) and one V(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted 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   5.119
_cell_length_b   5.119
_cell_length_c   12.778
_cell_angle_alpha   89.993
_cell_angle_beta   90.005
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   289.914
_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  0.638  0.600  0.503  1.0
  V  V1  1  0.657  0.704  0.003  1.0
  V  V2  1  0.961  0.362  0.169  1.0
  V  V3  1  0.296  0.952  0.336  1.0
  V  V4  1  0.048  0.343  0.670  1.0
  V  V5  1  0.400  0.039  0.836  1.0
  O  O6  1  0.670  0.250  0.248  1.0
  O  O7  1  0.750  0.420  0.581  1.0
  O  O8  1  0.915  0.572  0.080  1.0
  O  O9  1  0.004  0.770  0.416  1.0
  O  O10  1  0.657  0.085  0.747  1.0
  O  O11  1  0.230  0.234  0.749  1.0
  O  O12  1  0.766  0.996  0.082  1.0
  O  O13  1  0.429  0.343  0.414  1.0
  O  O14  1  0.255  0.677  0.251  1.0
  O  O15  1  0.580  0.330  0.914  1.0
  O  O16  1  0.322  0.577  0.584  1.0
  O  O17  1  0.423  0.745  0.918  1.0
  F  F18  1  0.098  0.092  0.248  1.0
  F  F19  1  0.994  0.902  0.915  1.0
  F  F20  1  0.071  0.654  0.752  1.0
  F  F21  1  0.907  0.006  0.582  1.0
  F  F22  1  0.346  0.417  0.085  1.0
  F  F23  1  0.583  0.929  0.418  1.0
[/CIF]
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