The compound described by V3O5F3 crystallizes in the monoclinic Cc space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and two equivalent F(3) atoms. There are five 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 water-like geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. 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 water-like geometry to two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.312
_cell_length_b   7.312
_cell_length_c   5.001
_cell_angle_alpha   89.736
_cell_angle_beta   89.736
_cell_angle_gamma   102.614
_symmetry_Int_Tables_number   1
_cell_volume   260.899
_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  0.313  0.176  0.240  1.0
  V  V1  1  0.668  0.330  0.738  1.0
  V  V2  1  0.176  0.313  0.740  1.0
  V  V3  1  0.839  0.651  0.227  1.0
  V  V4  1  0.330  0.668  0.238  1.0
  V  V5  1  0.651  0.839  0.727  1.0
  O  O6  1  0.678  0.068  0.637  1.0
  O  O7  1  0.191  0.097  0.959  1.0
  O  O8  1  0.097  0.191  0.459  1.0
  O  O9  1  0.437  0.306  0.595  1.0
  O  O10  1  0.793  0.452  0.422  1.0
  O  O11  1  0.306  0.437  0.095  1.0
  O  O12  1  0.709  0.564  0.918  1.0
  O  O13  1  0.564  0.709  0.418  1.0
  O  O14  1  0.068  0.678  0.137  1.0
  O  O15  1  0.452  0.793  0.922  1.0
  F  F16  1  0.567  0.208  0.083  1.0
  F  F17  1  0.929  0.323  0.880  1.0
  F  F18  1  0.208  0.567  0.583  1.0
  F  F19  1  0.894  0.811  0.543  1.0
  F  F20  1  0.811  0.894  0.043  1.0
  F  F21  1  0.323  0.929  0.380  1.0
[/CIF]
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The compound described by V3O5F3 crystallizes in the monoclinic Cc space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and two equivalent F(3) atoms. There are five 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 water-like geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. 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 water-like geometry to two equivalent V(3) atoms. is represented by the CIF card [CIF]
data_V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.312
_cell_length_b   7.312
_cell_length_c   5.001
_cell_angle_alpha   89.736
_cell_angle_beta   89.736
_cell_angle_gamma   102.614
_symmetry_Int_Tables_number   1
_cell_volume   260.899
_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  0.313  0.176  0.240  1.0
  V  V1  1  0.668  0.330  0.738  1.0
  V  V2  1  0.176  0.313  0.740  1.0
  V  V3  1  0.839  0.651  0.227  1.0
  V  V4  1  0.330  0.668  0.238  1.0
  V  V5  1  0.651  0.839  0.727  1.0
  O  O6  1  0.678  0.068  0.637  1.0
  O  O7  1  0.191  0.097  0.959  1.0
  O  O8  1  0.097  0.191  0.459  1.0
  O  O9  1  0.437  0.306  0.595  1.0
  O  O10  1  0.793  0.452  0.422  1.0
  O  O11  1  0.306  0.437  0.095  1.0
  O  O12  1  0.709  0.564  0.918  1.0
  O  O13  1  0.564  0.709  0.418  1.0
  O  O14  1  0.068  0.678  0.137  1.0
  O  O15  1  0.452  0.793  0.922  1.0
  F  F16  1  0.567  0.208  0.083  1.0
  F  F17  1  0.929  0.323  0.880  1.0
  F  F18  1  0.208  0.567  0.583  1.0
  F  F19  1  0.894  0.811  0.543  1.0
  F  F20  1  0.811  0.894  0.043  1.0
  F  F21  1  0.323  0.929  0.380  1.0
[/CIF]
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