The material 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 in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(2), and one F(3) atom. In the second V site, V(2) is bonded in a distorted octahedral geometry to one O(1), one O(3), one O(4), one O(6), one F(1), and one F(2) atom. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) 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 distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one V(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear 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 distorted bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the CIF card [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.273
_cell_length_b   5.273
_cell_length_c   13.085
_cell_angle_alpha   88.454
_cell_angle_beta   88.454
_cell_angle_gamma   58.627
_symmetry_Int_Tables_number   1
_cell_volume   310.517
_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  0.070  0.986  0.505  1.0
  V  V1  1  0.986  0.070  0.005  1.0
  V  V2  1  0.341  0.371  0.170  1.0
  V  V3  1  0.728  0.647  0.338  1.0
  V  V4  1  0.371  0.341  0.670  1.0
  V  V5  1  0.647  0.728  0.838  1.0
  O  O6  1  0.990  0.424  0.249  1.0
  O  O7  1  0.890  0.343  0.916  1.0
  O  O8  1  0.642  0.248  0.083  1.0
  O  O9  1  0.424  0.990  0.749  1.0
  O  O10  1  0.217  0.097  0.081  1.0
  O  O11  1  0.914  0.738  0.413  1.0
  O  O12  1  0.572  0.407  0.746  1.0
  O  O13  1  0.407  0.572  0.246  1.0
  O  O14  1  0.097  0.217  0.581  1.0
  O  O15  1  0.738  0.914  0.913  1.0
  O  O16  1  0.248  0.642  0.583  1.0
  O  O17  1  0.343  0.890  0.416  1.0
  F  F18  1  0.567  0.996  0.249  1.0
  F  F19  1  0.674  0.065  0.583  1.0
  F  F20  1  0.754  0.319  0.417  1.0
  F  F21  1  0.996  0.567  0.749  1.0
  F  F22  1  0.319  0.754  0.917  1.0
  F  F23  1  0.065  0.674  0.083  1.0
[/CIF]
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The material 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 in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(2), and one F(3) atom. In the second V site, V(2) is bonded in a distorted octahedral geometry to one O(1), one O(3), one O(4), one O(6), one F(1), and one F(2) atom. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(6), one F(1), and one F(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) 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 distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one V(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear 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 distorted bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the CIF card [CIF]
data_VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.273
_cell_length_b   5.273
_cell_length_c   13.085
_cell_angle_alpha   88.454
_cell_angle_beta   88.454
_cell_angle_gamma   58.627
_symmetry_Int_Tables_number   1
_cell_volume   310.517
_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  0.070  0.986  0.505  1.0
  V  V1  1  0.986  0.070  0.005  1.0
  V  V2  1  0.341  0.371  0.170  1.0
  V  V3  1  0.728  0.647  0.338  1.0
  V  V4  1  0.371  0.341  0.670  1.0
  V  V5  1  0.647  0.728  0.838  1.0
  O  O6  1  0.990  0.424  0.249  1.0
  O  O7  1  0.890  0.343  0.916  1.0
  O  O8  1  0.642  0.248  0.083  1.0
  O  O9  1  0.424  0.990  0.749  1.0
  O  O10  1  0.217  0.097  0.081  1.0
  O  O11  1  0.914  0.738  0.413  1.0
  O  O12  1  0.572  0.407  0.746  1.0
  O  O13  1  0.407  0.572  0.246  1.0
  O  O14  1  0.097  0.217  0.581  1.0
  O  O15  1  0.738  0.914  0.913  1.0
  O  O16  1  0.248  0.642  0.583  1.0
  O  O17  1  0.343  0.890  0.416  1.0
  F  F18  1  0.567  0.996  0.249  1.0
  F  F19  1  0.674  0.065  0.583  1.0
  F  F20  1  0.754  0.319  0.417  1.0
  F  F21  1  0.996  0.567  0.749  1.0
  F  F22  1  0.319  0.754  0.917  1.0
  F  F23  1  0.065  0.674  0.083  1.0
[/CIF]
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