The compound described by LiV2OF5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(3), one F(4), and one F(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one F(10), one F(13), one F(3), and one F(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(15), one F(5), and one F(8) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(11), one F(12), one F(14), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the second V site, V(2) is bonded to one O(3), one F(1), one F(2), one F(4), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the third V site, V(3) is bonded to one O(1), one F(10), one F(15), one F(3), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the fourth V site, V(4) is bonded to one O(2), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the fifth V site, V(5) is bonded to one O(3), one F(11), one F(12), one F(14), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the sixth V site, V(6) is bonded to one O(2), one F(1), one F(13), one F(2), one F(6), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(5) atom. There are fifteen 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(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one V(4), and one V(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(5) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(3), and one V(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one V(6) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.169
_cell_length_b   5.226
_cell_length_c   13.827
_cell_angle_alpha   90.427
_cell_angle_beta   89.875
_cell_angle_gamma   119.070
_symmetry_Int_Tables_number   1
_cell_volume   326.443
_cell_formula_units_Z   3
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
  Li  Li0  1  0.002  0.983  0.238  1.0
  Li  Li1  1  0.350  0.690  0.609  1.0
  Li  Li2  1  0.699  0.355  0.896  1.0
  V  V3  1  0.015  0.987  0.997  1.0
  V  V4  1  0.312  0.663  0.330  1.0
  V  V5  1  0.325  0.671  0.840  1.0
  V  V6  1  0.667  0.318  0.660  1.0
  V  V7  1  0.692  0.350  0.171  1.0
  V  V8  1  0.979  0.005  0.502  1.0
  O  O9  1  0.058  0.719  0.918  1.0
  O  O10  1  0.713  0.050  0.583  1.0
  O  O11  1  0.002  0.616  0.249  1.0
  F  F12  1  0.268  0.952  0.418  1.0
  F  F13  1  0.048  0.333  0.416  1.0
  F  F14  1  0.377  0.973  0.743  1.0
  F  F15  1  0.639  0.989  0.251  1.0
  F  F16  1  0.329  0.343  0.916  1.0
  F  F17  1  0.335  0.320  0.584  1.0
  F  F18  1  0.360  0.349  0.250  1.0
  F  F19  1  0.687  0.987  0.915  1.0
  F  F20  1  0.653  0.715  0.415  1.0
  F  F21  1  0.595  0.594  0.749  1.0
  F  F22  1  0.332  0.060  0.090  1.0
  F  F23  1  0.720  0.676  0.086  1.0
  F  F24  1  0.980  0.679  0.584  1.0
  F  F25  1  0.941  0.272  0.079  1.0
  F  F26  1  0.977  0.379  0.757  1.0
[/CIF]
.
The compound described by LiV2OF5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(3), one F(4), and one F(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one F(10), one F(13), one F(3), and one F(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(15), one F(5), and one F(8) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(11), one F(12), one F(14), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the second V site, V(2) is bonded to one O(3), one F(1), one F(2), one F(4), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the third V site, V(3) is bonded to one O(1), one F(10), one F(15), one F(3), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the fourth V site, V(4) is bonded to one O(2), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the fifth V site, V(5) is bonded to one O(3), one F(11), one F(12), one F(14), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the sixth V site, V(6) is bonded to one O(2), one F(1), one F(13), one F(2), one F(6), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(5) atom. There are fifteen 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(6) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one V(4), and one V(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one V(5) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(3), and one V(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one V(6) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.169
_cell_length_b   5.226
_cell_length_c   13.827
_cell_angle_alpha   90.427
_cell_angle_beta   89.875
_cell_angle_gamma   119.070
_symmetry_Int_Tables_number   1
_cell_volume   326.443
_cell_formula_units_Z   3
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
  Li  Li0  1  0.002  0.983  0.238  1.0
  Li  Li1  1  0.350  0.690  0.609  1.0
  Li  Li2  1  0.699  0.355  0.896  1.0
  V  V3  1  0.015  0.987  0.997  1.0
  V  V4  1  0.312  0.663  0.330  1.0
  V  V5  1  0.325  0.671  0.840  1.0
  V  V6  1  0.667  0.318  0.660  1.0
  V  V7  1  0.692  0.350  0.171  1.0
  V  V8  1  0.979  0.005  0.502  1.0
  O  O9  1  0.058  0.719  0.918  1.0
  O  O10  1  0.713  0.050  0.583  1.0
  O  O11  1  0.002  0.616  0.249  1.0
  F  F12  1  0.268  0.952  0.418  1.0
  F  F13  1  0.048  0.333  0.416  1.0
  F  F14  1  0.377  0.973  0.743  1.0
  F  F15  1  0.639  0.989  0.251  1.0
  F  F16  1  0.329  0.343  0.916  1.0
  F  F17  1  0.335  0.320  0.584  1.0
  F  F18  1  0.360  0.349  0.250  1.0
  F  F19  1  0.687  0.987  0.915  1.0
  F  F20  1  0.653  0.715  0.415  1.0
  F  F21  1  0.595  0.594  0.749  1.0
  F  F22  1  0.332  0.060  0.090  1.0
  F  F23  1  0.720  0.676  0.086  1.0
  F  F24  1  0.980  0.679  0.584  1.0
  F  F25  1  0.941  0.272  0.079  1.0
  F  F26  1  0.977  0.379  0.757  1.0
[/CIF]
.