The structure described by V3(OF3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second V site, V(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) 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 water-like 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 two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.742
_cell_length_b   5.529
_cell_length_c   10.435
_cell_angle_alpha   83.855
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.002
_cell_formula_units_Z   2
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  0.500  0.500  0.000  1.0
  V  V1  1  0.983  0.270  0.244  1.0
  V  V2  1  0.483  0.730  0.256  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  V  V4  1  0.517  0.270  0.744  1.0
  V  V5  1  0.017  0.730  0.756  1.0
  O  O6  1  0.701  0.478  0.176  1.0
  O  O7  1  0.201  0.522  0.324  1.0
  O  O8  1  0.799  0.478  0.676  1.0
  O  O9  1  0.299  0.522  0.824  1.0
  F  F10  1  0.194  0.297  0.080  1.0
  F  F11  1  0.325  0.772  0.080  1.0
  F  F12  1  0.768  0.977  0.195  1.0
  F  F13  1  0.268  0.023  0.305  1.0
  F  F14  1  0.825  0.228  0.420  1.0
  F  F15  1  0.694  0.703  0.420  1.0
  F  F16  1  0.306  0.297  0.580  1.0
  F  F17  1  0.175  0.772  0.580  1.0
  F  F18  1  0.732  0.977  0.695  1.0
  F  F19  1  0.232  0.023  0.805  1.0
  F  F20  1  0.675  0.228  0.920  1.0
  F  F21  1  0.806  0.703  0.920  1.0
[/CIF]
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The structure described by V3(OF3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second V site, V(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) 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 water-like 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 two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.742
_cell_length_b   5.529
_cell_length_c   10.435
_cell_angle_alpha   83.855
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.002
_cell_formula_units_Z   2
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  0.500  0.500  0.000  1.0
  V  V1  1  0.983  0.270  0.244  1.0
  V  V2  1  0.483  0.730  0.256  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  V  V4  1  0.517  0.270  0.744  1.0
  V  V5  1  0.017  0.730  0.756  1.0
  O  O6  1  0.701  0.478  0.176  1.0
  O  O7  1  0.201  0.522  0.324  1.0
  O  O8  1  0.799  0.478  0.676  1.0
  O  O9  1  0.299  0.522  0.824  1.0
  F  F10  1  0.194  0.297  0.080  1.0
  F  F11  1  0.325  0.772  0.080  1.0
  F  F12  1  0.768  0.977  0.195  1.0
  F  F13  1  0.268  0.023  0.305  1.0
  F  F14  1  0.825  0.228  0.420  1.0
  F  F15  1  0.694  0.703  0.420  1.0
  F  F16  1  0.306  0.297  0.580  1.0
  F  F17  1  0.175  0.772  0.580  1.0
  F  F18  1  0.732  0.977  0.695  1.0
  F  F19  1  0.232  0.023  0.805  1.0
  F  F20  1  0.675  0.228  0.920  1.0
  F  F21  1  0.806  0.703  0.920  1.0
[/CIF]
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