The compound described by V4O5F7 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 20-34°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form distorted VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(2), one F(3), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are five 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(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) 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(3) and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_V4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.268
_cell_length_c   8.846
_cell_angle_alpha   73.419
_cell_angle_beta   73.229
_cell_angle_gamma   57.387
_symmetry_Int_Tables_number   1
_cell_volume   195.277
_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  0.784  0.486  0.621  1.0
  V  V1  1  0.510  0.213  0.378  1.0
  V  V2  1  0.212  0.994  0.119  1.0
  V  V3  1  0.987  0.789  0.875  1.0
  O  O4  1  0.843  0.155  0.793  1.0
  O  O5  1  0.845  0.161  0.203  1.0
  O  O6  1  0.149  0.361  0.535  1.0
  O  O7  1  0.228  0.784  0.002  1.0
  O  O8  1  0.640  0.851  0.462  1.0
  F  F9  1  0.342  0.678  0.294  1.0
  F  F10  1  0.336  0.647  0.706  1.0
  F  F11  1  0.768  0.712  0.763  1.0
  F  F12  1  0.718  0.284  0.497  1.0
  F  F13  1  0.181  0.324  0.955  1.0
  F  F14  1  0.282  0.232  0.240  1.0
  F  F15  1  0.675  0.827  0.056  1.0
[/CIF]
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The compound described by V4O5F7 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 20-34°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form distorted VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(2), one F(3), one F(5), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are five 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(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) 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(3) and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_V4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   5.268
_cell_length_c   8.846
_cell_angle_alpha   73.419
_cell_angle_beta   73.229
_cell_angle_gamma   57.387
_symmetry_Int_Tables_number   1
_cell_volume   195.277
_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  0.784  0.486  0.621  1.0
  V  V1  1  0.510  0.213  0.378  1.0
  V  V2  1  0.212  0.994  0.119  1.0
  V  V3  1  0.987  0.789  0.875  1.0
  O  O4  1  0.843  0.155  0.793  1.0
  O  O5  1  0.845  0.161  0.203  1.0
  O  O6  1  0.149  0.361  0.535  1.0
  O  O7  1  0.228  0.784  0.002  1.0
  O  O8  1  0.640  0.851  0.462  1.0
  F  F9  1  0.342  0.678  0.294  1.0
  F  F10  1  0.336  0.647  0.706  1.0
  F  F11  1  0.768  0.712  0.763  1.0
  F  F12  1  0.718  0.284  0.497  1.0
  F  F13  1  0.181  0.324  0.955  1.0
  F  F14  1  0.282  0.232  0.240  1.0
  F  F15  1  0.675  0.827  0.056  1.0
[/CIF]
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