The crystal structure described by FVO2 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(2), one O(4), two equivalent O(1), one F(1), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-42°. In the second V site, V(2) is bonded to one O(2), one O(5), two equivalent O(3), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 9-42°. In the third V site, V(3) is bonded to one O(4), one O(5), two equivalent O(6), one F(2), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent V(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a linear geometry to one V(2) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the CIF file [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.146
_cell_length_b   9.146
_cell_length_c   7.369
_cell_angle_alpha   66.910
_cell_angle_beta   66.910
_cell_angle_gamma   33.214
_symmetry_Int_Tables_number   1
_cell_volume   308.126
_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  0.052  0.964  0.516  1.0
  V  V1  1  0.964  0.052  0.016  1.0
  V  V2  1  0.721  0.625  0.346  1.0
  V  V3  1  0.625  0.721  0.846  1.0
  V  V4  1  0.337  0.344  0.187  1.0
  V  V5  1  0.344  0.337  0.687  1.0
  O  O6  1  0.937  0.057  0.743  1.0
  O  O7  1  0.864  0.321  0.939  1.0
  O  O8  1  0.752  0.586  0.574  1.0
  O  O9  1  0.586  0.752  0.074  1.0
  O  O10  1  0.626  0.225  0.106  1.0
  O  O11  1  0.446  0.028  0.718  1.0
  O  O12  1  0.321  0.864  0.439  1.0
  O  O13  1  0.057  0.937  0.243  1.0
  O  O14  1  0.409  0.250  0.913  1.0
  O  O15  1  0.250  0.409  0.413  1.0
  O  O16  1  0.225  0.626  0.606  1.0
  O  O17  1  0.028  0.446  0.218  1.0
  F  F18  1  0.789  0.351  0.384  1.0
  F  F19  1  0.971  0.553  0.775  1.0
  F  F20  1  0.553  0.971  0.275  1.0
  F  F21  1  0.689  0.108  0.551  1.0
  F  F22  1  0.351  0.789  0.884  1.0
  F  F23  1  0.108  0.689  0.051  1.0
[/CIF]
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The crystal structure described by FVO2 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(2), one O(4), two equivalent O(1), one F(1), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-42°. In the second V site, V(2) is bonded to one O(2), one O(5), two equivalent O(3), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 9-42°. In the third V site, V(3) is bonded to one O(4), one O(5), two equivalent O(6), one F(2), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent V(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second F site, F(2) is bonded in a linear geometry to one V(2) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the CIF file [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.146
_cell_length_b   9.146
_cell_length_c   7.369
_cell_angle_alpha   66.910
_cell_angle_beta   66.910
_cell_angle_gamma   33.214
_symmetry_Int_Tables_number   1
_cell_volume   308.126
_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  0.052  0.964  0.516  1.0
  V  V1  1  0.964  0.052  0.016  1.0
  V  V2  1  0.721  0.625  0.346  1.0
  V  V3  1  0.625  0.721  0.846  1.0
  V  V4  1  0.337  0.344  0.187  1.0
  V  V5  1  0.344  0.337  0.687  1.0
  O  O6  1  0.937  0.057  0.743  1.0
  O  O7  1  0.864  0.321  0.939  1.0
  O  O8  1  0.752  0.586  0.574  1.0
  O  O9  1  0.586  0.752  0.074  1.0
  O  O10  1  0.626  0.225  0.106  1.0
  O  O11  1  0.446  0.028  0.718  1.0
  O  O12  1  0.321  0.864  0.439  1.0
  O  O13  1  0.057  0.937  0.243  1.0
  O  O14  1  0.409  0.250  0.913  1.0
  O  O15  1  0.250  0.409  0.413  1.0
  O  O16  1  0.225  0.626  0.606  1.0
  O  O17  1  0.028  0.446  0.218  1.0
  F  F18  1  0.789  0.351  0.384  1.0
  F  F19  1  0.971  0.553  0.775  1.0
  F  F20  1  0.553  0.971  0.275  1.0
  F  F21  1  0.689  0.108  0.551  1.0
  F  F22  1  0.351  0.789  0.884  1.0
  F  F23  1  0.108  0.689  0.051  1.0
[/CIF]
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