The compound described by LiV2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one F(13), one F(14), and one F(15) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), one F(12), one F(16), one F(19), and one F(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(16), and one F(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one F(17), one F(3), one F(5), and one F(6) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(18), one F(2), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-45°. In the second V site, V(2) is bonded to one O(1), one F(11), one F(14), one F(18), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. In the third V site, V(3) is bonded to one O(3), one F(11), one F(14), one F(15), one F(8), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-39°. In the fourth V site, V(4) is bonded to one O(2), one F(10), one F(12), one F(17), one F(19), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. In the fifth V site, V(5) is bonded to one O(2), one F(10), one F(13), one F(17), one F(3), and one F(5) 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(4), one F(1), one F(16), one F(2), one F(20), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. In the seventh V site, V(7) is bonded to one O(3), one F(13), one F(15), one F(3), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the eighth V site, V(8) is bonded to one O(4), one F(12), one F(16), one F(19), one F(20), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one V(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(6), and one V(8) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(6) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(4), one V(5), and one V(7) 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 distorted trigonal planar geometry to one Li(4), one V(5), and one V(7) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one V(8) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(7) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one V(8) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(1), one V(5), and one V(7) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(7) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(6), and one V(8) atom. In the seventeenth F site, F(17) is bonded in a T-shaped geometry to one Li(4), one V(4), and one V(5) atom. In the eighteenth F site, F(18) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the nineteenth F site, F(19) is bonded in a T-shaped geometry to one Li(2), one V(4), and one V(8) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one V(6) and one V(8) atom. is represented by the CIF file [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   5.524
_cell_length_c   17.155
_cell_angle_alpha   84.662
_cell_angle_beta   81.782
_cell_angle_gamma   61.292
_symmetry_Int_Tables_number   1
_cell_volume   436.793
_cell_formula_units_Z   4
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  0.200  0.110  0.437  1.0
  Li  Li1  1  0.630  0.778  0.928  1.0
  Li  Li2  1  0.283  0.397  0.064  1.0
  Li  Li3  1  0.360  0.557  0.673  1.0
  V  V4  1  0.648  0.607  0.132  1.0
  V  V5  1  0.227  0.266  0.245  1.0
  V  V6  1  0.861  0.899  0.375  1.0
  V  V7  1  0.764  0.733  0.746  1.0
  V  V8  1  0.114  0.150  0.628  1.0
  V  V9  1  0.021  0.978  0.998  1.0
  V  V10  1  0.515  0.483  0.495  1.0
  V  V11  1  0.376  0.391  0.877  1.0
  O  O12  1  0.026  0.410  0.156  1.0
  O  O13  1  0.049  0.443  0.687  1.0
  O  O14  1  0.796  0.192  0.437  1.0
  O  O15  1  0.302  0.686  0.936  1.0
  F  F16  1  0.239  0.800  0.089  1.0
  F  F17  1  0.693  0.301  0.061  1.0
  F  F18  1  0.224  0.802  0.569  1.0
  F  F19  1  0.540  0.952  0.179  1.0
  F  F20  1  0.695  0.345  0.597  1.0
  F  F21  1  0.516  0.527  0.775  1.0
  F  F22  1  0.791  0.761  0.025  1.0
  F  F23  1  0.032  0.035  0.283  1.0
  F  F24  1  0.707  0.727  0.464  1.0
  F  F25  1  0.519  0.921  0.663  1.0
  F  F26  1  0.947  0.570  0.317  1.0
  F  F27  1  0.960  0.581  0.848  1.0
  F  F28  1  0.257  0.278  0.527  1.0
  F  F29  1  0.448  0.101  0.343  1.0
  F  F30  1  0.262  0.707  0.415  1.0
  F  F31  1  0.250  0.203  0.974  1.0
  F  F32  1  0.001  0.939  0.715  1.0
  F  F33  1  0.460  0.463  0.219  1.0
  F  F34  1  0.478  0.038  0.823  1.0
  F  F35  1  0.775  0.159  0.910  1.0
[/CIF]
.
The compound described by LiV2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one F(13), one F(14), and one F(15) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), one F(12), one F(16), one F(19), and one F(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(16), and one F(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one F(17), one F(3), one F(5), and one F(6) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(18), one F(2), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-45°. In the second V site, V(2) is bonded to one O(1), one F(11), one F(14), one F(18), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. In the third V site, V(3) is bonded to one O(3), one F(11), one F(14), one F(15), one F(8), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-39°. In the fourth V site, V(4) is bonded to one O(2), one F(10), one F(12), one F(17), one F(19), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. In the fifth V site, V(5) is bonded to one O(2), one F(10), one F(13), one F(17), one F(3), and one F(5) 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(4), one F(1), one F(16), one F(2), one F(20), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. In the seventh V site, V(7) is bonded to one O(3), one F(13), one F(15), one F(3), one F(5), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. In the eighth V site, V(8) is bonded to one O(4), one F(12), one F(16), one F(19), one F(20), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one V(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(6), and one V(8) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(6) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(4), one V(5), and one V(7) 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 distorted trigonal planar geometry to one Li(4), one V(5), and one V(7) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one V(8) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(3) and one V(7) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one V(8) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(1), one V(5), and one V(7) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(7) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(6), and one V(8) atom. In the seventeenth F site, F(17) is bonded in a T-shaped geometry to one Li(4), one V(4), and one V(5) atom. In the eighteenth F site, F(18) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the nineteenth F site, F(19) is bonded in a T-shaped geometry to one Li(2), one V(4), and one V(8) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one V(6) and one V(8) atom. is represented by the CIF file [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   5.524
_cell_length_c   17.155
_cell_angle_alpha   84.662
_cell_angle_beta   81.782
_cell_angle_gamma   61.292
_symmetry_Int_Tables_number   1
_cell_volume   436.793
_cell_formula_units_Z   4
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  0.200  0.110  0.437  1.0
  Li  Li1  1  0.630  0.778  0.928  1.0
  Li  Li2  1  0.283  0.397  0.064  1.0
  Li  Li3  1  0.360  0.557  0.673  1.0
  V  V4  1  0.648  0.607  0.132  1.0
  V  V5  1  0.227  0.266  0.245  1.0
  V  V6  1  0.861  0.899  0.375  1.0
  V  V7  1  0.764  0.733  0.746  1.0
  V  V8  1  0.114  0.150  0.628  1.0
  V  V9  1  0.021  0.978  0.998  1.0
  V  V10  1  0.515  0.483  0.495  1.0
  V  V11  1  0.376  0.391  0.877  1.0
  O  O12  1  0.026  0.410  0.156  1.0
  O  O13  1  0.049  0.443  0.687  1.0
  O  O14  1  0.796  0.192  0.437  1.0
  O  O15  1  0.302  0.686  0.936  1.0
  F  F16  1  0.239  0.800  0.089  1.0
  F  F17  1  0.693  0.301  0.061  1.0
  F  F18  1  0.224  0.802  0.569  1.0
  F  F19  1  0.540  0.952  0.179  1.0
  F  F20  1  0.695  0.345  0.597  1.0
  F  F21  1  0.516  0.527  0.775  1.0
  F  F22  1  0.791  0.761  0.025  1.0
  F  F23  1  0.032  0.035  0.283  1.0
  F  F24  1  0.707  0.727  0.464  1.0
  F  F25  1  0.519  0.921  0.663  1.0
  F  F26  1  0.947  0.570  0.317  1.0
  F  F27  1  0.960  0.581  0.848  1.0
  F  F28  1  0.257  0.278  0.527  1.0
  F  F29  1  0.448  0.101  0.343  1.0
  F  F30  1  0.262  0.707  0.415  1.0
  F  F31  1  0.250  0.203  0.974  1.0
  F  F32  1  0.001  0.939  0.715  1.0
  F  F33  1  0.460  0.463  0.219  1.0
  F  F34  1  0.478  0.038  0.823  1.0
  F  F35  1  0.775  0.159  0.910  1.0
[/CIF]
.