The material described by V4O7F5 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(2), one O(4), one O(7), one F(2), and one F(3) atom to form distorted VO4F2 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(7), one F(1), and one F(4) atom to form distorted VO4F2 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 14-30°. In the third V site, V(3) is bonded to one O(3), one O(5), one O(6), one F(1), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-30°. In the fourth V site, V(4) is bonded to one O(2), one O(5), one O(6), one F(2), one F(3), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-40°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear 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 one V(1) and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. There are five 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(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.210
_cell_length_c   8.794
_cell_angle_alpha   74.347
_cell_angle_beta   89.886
_cell_angle_gamma   60.133
_symmetry_Int_Tables_number   1
_cell_volume   194.081
_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  0.688  0.517  0.247  1.0
  V  V1  1  0.461  0.025  0.477  1.0
  V  V2  1  0.271  0.531  0.749  1.0
  V  V3  1  0.972  0.001  0.987  1.0
  O  O4  1  0.551  0.750  0.374  1.0
  O  O5  1  0.413  0.739  0.090  1.0
  O  O6  1  0.411  0.749  0.665  1.0
  O  O7  1  0.602  0.240  0.343  1.0
  O  O8  1  0.595  0.255  0.916  1.0
  O  O9  1  0.043  0.759  0.874  1.0
  O  O10  1  0.099  0.256  0.411  1.0
  F  F11  1  0.934  0.711  0.592  1.0
  F  F12  1  0.915  0.756  0.166  1.0
  F  F13  1  0.966  0.249  0.128  1.0
  F  F14  1  0.478  0.226  0.635  1.0
  F  F15  1  0.100  0.237  0.845  1.0
[/CIF]
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The material described by V4O7F5 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(2), one O(4), one O(7), one F(2), and one F(3) atom to form distorted VO4F2 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(7), one F(1), and one F(4) atom to form distorted VO4F2 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 14-30°. In the third V site, V(3) is bonded to one O(3), one O(5), one O(6), one F(1), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-30°. In the fourth V site, V(4) is bonded to one O(2), one O(5), one O(6), one F(2), one F(3), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 18-40°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear 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 one V(1) and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. There are five 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(2) and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.210
_cell_length_c   8.794
_cell_angle_alpha   74.347
_cell_angle_beta   89.886
_cell_angle_gamma   60.133
_symmetry_Int_Tables_number   1
_cell_volume   194.081
_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  0.688  0.517  0.247  1.0
  V  V1  1  0.461  0.025  0.477  1.0
  V  V2  1  0.271  0.531  0.749  1.0
  V  V3  1  0.972  0.001  0.987  1.0
  O  O4  1  0.551  0.750  0.374  1.0
  O  O5  1  0.413  0.739  0.090  1.0
  O  O6  1  0.411  0.749  0.665  1.0
  O  O7  1  0.602  0.240  0.343  1.0
  O  O8  1  0.595  0.255  0.916  1.0
  O  O9  1  0.043  0.759  0.874  1.0
  O  O10  1  0.099  0.256  0.411  1.0
  F  F11  1  0.934  0.711  0.592  1.0
  F  F12  1  0.915  0.756  0.166  1.0
  F  F13  1  0.966  0.249  0.128  1.0
  F  F14  1  0.478  0.226  0.635  1.0
  F  F15  1  0.100  0.237  0.845  1.0
[/CIF]
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