The compound described by V3O2F5 crystallizes in the orthorhombic Immm 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 edge-sharing VO2F4 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent 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 are 33°. O(1) is bonded in a distorted trigonal non-coplanar 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 water-like geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   7.542
_cell_length_c   8.479
_cell_angle_alpha   116.407
_cell_angle_beta   112.273
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   333.555
_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  0.116  0.116  0.232  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  1.000  0.000  0.500  1.0
  V  V4  1  0.500  1.000  0.500  1.0
  V  V5  1  0.884  0.884  0.768  1.0
  O  O6  1  0.009  0.788  0.576  1.0
  O  O7  1  0.567  0.788  0.576  1.0
  O  O8  1  0.991  0.212  0.424  1.0
  O  O9  1  0.433  0.212  0.424  1.0
  F  F10  1  0.192  1.000  1.000  1.0
  F  F11  1  0.808  0.000  0.000  1.0
  F  F12  1  0.148  0.873  0.297  1.0
  F  F13  1  0.852  0.577  0.703  1.0
  F  F14  1  0.335  0.561  0.669  1.0
  F  F15  1  0.665  0.892  0.331  1.0
  F  F16  1  0.665  0.439  0.331  1.0
  F  F17  1  0.335  0.108  0.669  1.0
  F  F18  1  0.852  0.127  0.703  1.0
  F  F19  1  0.148  0.423  0.297  1.0
[/CIF]
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The compound described by V3O2F5 crystallizes in the orthorhombic Immm 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 edge-sharing VO2F4 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent 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 are 33°. O(1) is bonded in a distorted trigonal non-coplanar 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 water-like geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   7.542
_cell_length_c   8.479
_cell_angle_alpha   116.407
_cell_angle_beta   112.273
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   333.555
_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  0.116  0.116  0.232  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  1.000  0.000  0.500  1.0
  V  V4  1  0.500  1.000  0.500  1.0
  V  V5  1  0.884  0.884  0.768  1.0
  O  O6  1  0.009  0.788  0.576  1.0
  O  O7  1  0.567  0.788  0.576  1.0
  O  O8  1  0.991  0.212  0.424  1.0
  O  O9  1  0.433  0.212  0.424  1.0
  F  F10  1  0.192  1.000  1.000  1.0
  F  F11  1  0.808  0.000  0.000  1.0
  F  F12  1  0.148  0.873  0.297  1.0
  F  F13  1  0.852  0.577  0.703  1.0
  F  F14  1  0.335  0.561  0.669  1.0
  F  F15  1  0.665  0.892  0.331  1.0
  F  F16  1  0.665  0.439  0.331  1.0
  F  F17  1  0.335  0.108  0.669  1.0
  F  F18  1  0.852  0.127  0.703  1.0
  F  F19  1  0.148  0.423  0.297  1.0
[/CIF]
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