The compound described by V4O5F7 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(1), one F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are four 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(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_V4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.368
_cell_length_b   5.368
_cell_length_c   8.990
_cell_angle_alpha   73.462
_cell_angle_beta   73.462
_cell_angle_gamma   57.715
_symmetry_Int_Tables_number   1
_cell_volume   207.082
_cell_formula_units_Z   1
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  0.788  0.487  0.621  1.0
  V  V1  1  0.513  0.212  0.379  1.0
  V  V2  1  0.207  0.005  0.122  1.0
  V  V3  1  0.995  0.793  0.878  1.0
  O  O4  1  0.833  0.158  0.800  1.0
  O  O5  1  0.842  0.167  0.200  1.0
  O  O6  1  0.152  0.344  0.541  1.0
  O  O7  1  0.218  0.782  0.000  1.0
  O  O8  1  0.656  0.848  0.459  1.0
  F  F9  1  0.337  0.668  0.293  1.0
  F  F10  1  0.332  0.663  0.707  1.0
  F  F11  1  0.783  0.714  0.757  1.0
  F  F12  1  0.710  0.290  0.500  1.0
  F  F13  1  0.177  0.328  0.951  1.0
  F  F14  1  0.286  0.217  0.243  1.0
  F  F15  1  0.672  0.823  0.049  1.0
[/CIF]
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The compound described by V4O5F7 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(1), one F(2), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. There are four 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(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_V4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.368
_cell_length_b   5.368
_cell_length_c   8.990
_cell_angle_alpha   73.462
_cell_angle_beta   73.462
_cell_angle_gamma   57.715
_symmetry_Int_Tables_number   1
_cell_volume   207.082
_cell_formula_units_Z   1
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  0.788  0.487  0.621  1.0
  V  V1  1  0.513  0.212  0.379  1.0
  V  V2  1  0.207  0.005  0.122  1.0
  V  V3  1  0.995  0.793  0.878  1.0
  O  O4  1  0.833  0.158  0.800  1.0
  O  O5  1  0.842  0.167  0.200  1.0
  O  O6  1  0.152  0.344  0.541  1.0
  O  O7  1  0.218  0.782  0.000  1.0
  O  O8  1  0.656  0.848  0.459  1.0
  F  F9  1  0.337  0.668  0.293  1.0
  F  F10  1  0.332  0.663  0.707  1.0
  F  F11  1  0.783  0.714  0.757  1.0
  F  F12  1  0.710  0.290  0.500  1.0
  F  F13  1  0.177  0.328  0.951  1.0
  F  F14  1  0.286  0.217  0.243  1.0
  F  F15  1  0.672  0.823  0.049  1.0
[/CIF]
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