The material 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 to one O(2), one O(3), one O(4), one O(6), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the third V site, V(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent F(2) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. 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 25-32°. 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(4) 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 bent 150 degrees 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(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. 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 bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) 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   5.051
_cell_length_b   5.227
_cell_length_c   12.493
_cell_angle_alpha   89.740
_cell_angle_beta   92.311
_cell_angle_gamma   116.826
_symmetry_Int_Tables_number   1
_cell_volume   294.060
_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  0.192  0.877  0.836  1.0
  V  V1  1  0.115  0.766  0.332  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.885  0.234  0.668  1.0
  V  V5  1  0.808  0.123  0.164  1.0
  O  O6  1  0.315  0.701  0.446  1.0
  O  O7  1  0.083  0.505  0.249  1.0
  O  O8  1  0.917  0.495  0.751  1.0
  O  O9  1  0.685  0.299  0.554  1.0
  O  O10  1  0.030  0.986  0.221  1.0
  O  O11  1  0.634  0.366  0.108  1.0
  O  O12  1  0.769  0.630  0.386  1.0
  O  O13  1  0.970  0.014  0.779  1.0
  O  O14  1  0.426  0.161  0.917  1.0
  O  O15  1  0.574  0.839  0.083  1.0
  O  O16  1  0.231  0.370  0.614  1.0
  O  O17  1  0.366  0.634  0.892  1.0
  F  F18  1  0.566  0.035  0.282  1.0
  F  F19  1  0.434  0.965  0.718  1.0
  F  F20  1  0.903  0.696  0.951  1.0
  F  F21  1  0.761  0.822  0.584  1.0
  F  F22  1  0.239  0.178  0.416  1.0
  F  F23  1  0.097  0.304  0.049  1.0
[/CIF]
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The material 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 to one O(2), one O(3), one O(4), one O(6), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(3) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the third V site, V(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent F(2) atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. 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 25-32°. 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(4) 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 bent 150 degrees 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(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. 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 bent 150 degrees geometry to one V(1) and one V(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) 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   5.051
_cell_length_b   5.227
_cell_length_c   12.493
_cell_angle_alpha   89.740
_cell_angle_beta   92.311
_cell_angle_gamma   116.826
_symmetry_Int_Tables_number   1
_cell_volume   294.060
_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  0.192  0.877  0.836  1.0
  V  V1  1  0.115  0.766  0.332  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.885  0.234  0.668  1.0
  V  V5  1  0.808  0.123  0.164  1.0
  O  O6  1  0.315  0.701  0.446  1.0
  O  O7  1  0.083  0.505  0.249  1.0
  O  O8  1  0.917  0.495  0.751  1.0
  O  O9  1  0.685  0.299  0.554  1.0
  O  O10  1  0.030  0.986  0.221  1.0
  O  O11  1  0.634  0.366  0.108  1.0
  O  O12  1  0.769  0.630  0.386  1.0
  O  O13  1  0.970  0.014  0.779  1.0
  O  O14  1  0.426  0.161  0.917  1.0
  O  O15  1  0.574  0.839  0.083  1.0
  O  O16  1  0.231  0.370  0.614  1.0
  O  O17  1  0.366  0.634  0.892  1.0
  F  F18  1  0.566  0.035  0.282  1.0
  F  F19  1  0.434  0.965  0.718  1.0
  F  F20  1  0.903  0.696  0.951  1.0
  F  F21  1  0.761  0.822  0.584  1.0
  F  F22  1  0.239  0.178  0.416  1.0
  F  F23  1  0.097  0.304  0.049  1.0
[/CIF]
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