The crystal structure described by FVO2 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. In the third V site, V(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent F(3) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent F(3) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. There are six 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(4) atom. In the second O site, O(2) is bonded in a distorted single-bond 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(2) and one V(3) 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. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one V(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) 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(3) and one V(4) atom. is represented by the CIF card [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.423
_cell_length_c   11.070
_cell_angle_alpha   101.060
_cell_angle_beta   103.216
_cell_angle_gamma   93.044
_symmetry_Int_Tables_number   1
_cell_volume   301.167
_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  0.131  0.210  0.329  1.0
  V  V1  1  0.378  0.295  0.659  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.622  0.705  0.341  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.869  0.790  0.671  1.0
  O  O6  1  0.840  0.924  0.830  1.0
  O  O7  1  0.616  0.129  0.636  1.0
  O  O8  1  0.483  0.422  0.831  1.0
  O  O9  1  0.166  0.241  0.500  1.0
  O  O10  1  0.785  0.737  0.021  1.0
  O  O11  1  0.963  0.444  0.302  1.0
  O  O12  1  0.215  0.263  0.979  1.0
  O  O13  1  0.037  0.556  0.698  1.0
  O  O14  1  0.834  0.759  0.500  1.0
  O  O15  1  0.517  0.578  0.169  1.0
  O  O16  1  0.384  0.871  0.364  1.0
  O  O17  1  0.160  0.076  0.170  1.0
  F  F18  1  0.516  0.615  0.630  1.0
  F  F19  1  0.158  0.047  0.702  1.0
  F  F20  1  0.267  0.770  0.970  1.0
  F  F21  1  0.733  0.230  0.030  1.0
  F  F22  1  0.842  0.953  0.298  1.0
  F  F23  1  0.484  0.385  0.370  1.0
[/CIF]
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The crystal structure described by FVO2 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. In the third V site, V(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent F(3) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent F(3) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. There are six 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(4) atom. In the second O site, O(2) is bonded in a distorted single-bond 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(2) and one V(3) 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. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one V(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) 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(3) and one V(4) atom. is represented by the CIF card [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.423
_cell_length_c   11.070
_cell_angle_alpha   101.060
_cell_angle_beta   103.216
_cell_angle_gamma   93.044
_symmetry_Int_Tables_number   1
_cell_volume   301.167
_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  0.131  0.210  0.329  1.0
  V  V1  1  0.378  0.295  0.659  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.622  0.705  0.341  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.869  0.790  0.671  1.0
  O  O6  1  0.840  0.924  0.830  1.0
  O  O7  1  0.616  0.129  0.636  1.0
  O  O8  1  0.483  0.422  0.831  1.0
  O  O9  1  0.166  0.241  0.500  1.0
  O  O10  1  0.785  0.737  0.021  1.0
  O  O11  1  0.963  0.444  0.302  1.0
  O  O12  1  0.215  0.263  0.979  1.0
  O  O13  1  0.037  0.556  0.698  1.0
  O  O14  1  0.834  0.759  0.500  1.0
  O  O15  1  0.517  0.578  0.169  1.0
  O  O16  1  0.384  0.871  0.364  1.0
  O  O17  1  0.160  0.076  0.170  1.0
  F  F18  1  0.516  0.615  0.630  1.0
  F  F19  1  0.158  0.047  0.702  1.0
  F  F20  1  0.267  0.770  0.970  1.0
  F  F21  1  0.733  0.230  0.030  1.0
  F  F22  1  0.842  0.953  0.298  1.0
  F  F23  1  0.484  0.385  0.370  1.0
[/CIF]
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