The material 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 5-coordinate geometry to one O(3), one F(11), one F(14), one F(17), and one F(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(15), one F(3), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(2), one F(16), one F(2), one F(5), one F(6), and one F(9) 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(17), one F(3), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the second V site, V(2) is bonded to one O(2), one F(12), one F(16), one F(18), 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 third V site, V(3) is bonded to one O(1), one F(11), one F(14), one F(17), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the fourth V site, V(4) is bonded to one O(2), one F(13), one F(16), 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 29-39°. In the fifth V site, V(5) is bonded to one O(3), one F(10), one F(11), one F(14), one F(19), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the sixth V site, V(6) is bonded to one O(3), one F(10), one F(13), one F(19), one F(2), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. In the seventh V site, V(7) is bonded to one O(4), one F(1), one F(15), one F(20), one F(3), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. In the eighth V site, V(8) is bonded to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(5) 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 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(4), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(7), 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(7) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(4), one V(4), and one V(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), 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(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(8) 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(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(7) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(4), one V(2), and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(8) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(7), and one V(8) atom. In the sixteenth F site, F(16) is bonded in a T-shaped geometry to one Li(4), one V(2), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the eighteenth F site, F(18) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(8) atom. In the nineteenth F site, F(19) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(7), and one V(8) atom. is represented by the CIF card [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.248
_cell_length_b   5.519
_cell_length_c   17.290
_cell_angle_alpha   84.514
_cell_angle_beta   82.377
_cell_angle_gamma   61.919
_symmetry_Int_Tables_number   1
_cell_volume   437.618
_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  0.505  0.662  0.316  1.0
  Li  Li1  1  0.627  0.786  0.924  1.0
  Li  Li2  1  0.284  0.398  0.061  1.0
  Li  Li3  1  0.354  0.568  0.670  1.0
  V  V4  1  0.659  0.602  0.129  1.0
  V  V5  1  0.761  0.736  0.746  1.0
  V  V6  1  0.237  0.255  0.245  1.0
  V  V7  1  0.105  0.160  0.628  1.0
  V  V8  1  0.887  0.868  0.380  1.0
  V  V9  1  0.473  0.519  0.494  1.0
  V  V10  1  0.025  0.974  0.998  1.0
  V  V11  1  0.374  0.392  0.876  1.0
  O  O12  1  0.034  0.407  0.156  1.0
  O  O13  1  0.043  0.448  0.689  1.0
  O  O14  1  0.261  0.666  0.409  1.0
  O  O15  1  0.306  0.684  0.938  1.0
  F  F16  1  0.245  0.792  0.090  1.0
  F  F17  1  0.200  0.813  0.573  1.0
  F  F18  1  0.697  0.293  0.063  1.0
  F  F19  1  0.550  0.943  0.179  1.0
  F  F20  1  0.508  0.532  0.776  1.0
  F  F21  1  0.693  0.360  0.594  1.0
  F  F22  1  0.068  0.006  0.282  1.0
  F  F23  1  0.795  0.755  0.024  1.0
  F  F24  1  0.507  0.924  0.664  1.0
  F  F25  1  0.695  0.730  0.467  1.0
  F  F26  1  0.922  0.556  0.313  1.0
  F  F27  1  0.959  0.583  0.849  1.0
  F  F28  1  0.274  0.289  0.535  1.0
  F  F29  1  0.497  0.060  0.331  1.0
  F  F30  1  0.252  0.201  0.974  1.0
  F  F31  1  0.985  0.953  0.716  1.0
  F  F32  1  0.472  0.471  0.226  1.0
  F  F33  1  0.474  0.039  0.825  1.0
  F  F34  1  0.786  0.205  0.432  1.0
  F  F35  1  0.777  0.162  0.910  1.0
[/CIF]
.
The material 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 5-coordinate geometry to one O(3), one F(11), one F(14), one F(17), and one F(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(15), one F(3), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(2), one F(16), one F(2), one F(5), one F(6), and one F(9) 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(17), one F(3), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the second V site, V(2) is bonded to one O(2), one F(12), one F(16), one F(18), 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 third V site, V(3) is bonded to one O(1), one F(11), one F(14), one F(17), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the fourth V site, V(4) is bonded to one O(2), one F(13), one F(16), 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 29-39°. In the fifth V site, V(5) is bonded to one O(3), one F(10), one F(11), one F(14), one F(19), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the sixth V site, V(6) is bonded to one O(3), one F(10), one F(13), one F(19), one F(2), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. In the seventh V site, V(7) is bonded to one O(4), one F(1), one F(15), one F(20), one F(3), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. In the eighth V site, V(8) is bonded to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(5) 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 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(4), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(7), 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(7) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(4), one V(4), and one V(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), 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(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(8) 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(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(7) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(4), one V(2), and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(8) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Li(1), one V(3), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(7), and one V(8) atom. In the sixteenth F site, F(16) is bonded in a T-shaped geometry to one Li(4), one V(2), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the eighteenth F site, F(18) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(8) atom. In the nineteenth F site, F(19) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(7), and one V(8) atom. is represented by the CIF card [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.248
_cell_length_b   5.519
_cell_length_c   17.290
_cell_angle_alpha   84.514
_cell_angle_beta   82.377
_cell_angle_gamma   61.919
_symmetry_Int_Tables_number   1
_cell_volume   437.618
_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  0.505  0.662  0.316  1.0
  Li  Li1  1  0.627  0.786  0.924  1.0
  Li  Li2  1  0.284  0.398  0.061  1.0
  Li  Li3  1  0.354  0.568  0.670  1.0
  V  V4  1  0.659  0.602  0.129  1.0
  V  V5  1  0.761  0.736  0.746  1.0
  V  V6  1  0.237  0.255  0.245  1.0
  V  V7  1  0.105  0.160  0.628  1.0
  V  V8  1  0.887  0.868  0.380  1.0
  V  V9  1  0.473  0.519  0.494  1.0
  V  V10  1  0.025  0.974  0.998  1.0
  V  V11  1  0.374  0.392  0.876  1.0
  O  O12  1  0.034  0.407  0.156  1.0
  O  O13  1  0.043  0.448  0.689  1.0
  O  O14  1  0.261  0.666  0.409  1.0
  O  O15  1  0.306  0.684  0.938  1.0
  F  F16  1  0.245  0.792  0.090  1.0
  F  F17  1  0.200  0.813  0.573  1.0
  F  F18  1  0.697  0.293  0.063  1.0
  F  F19  1  0.550  0.943  0.179  1.0
  F  F20  1  0.508  0.532  0.776  1.0
  F  F21  1  0.693  0.360  0.594  1.0
  F  F22  1  0.068  0.006  0.282  1.0
  F  F23  1  0.795  0.755  0.024  1.0
  F  F24  1  0.507  0.924  0.664  1.0
  F  F25  1  0.695  0.730  0.467  1.0
  F  F26  1  0.922  0.556  0.313  1.0
  F  F27  1  0.959  0.583  0.849  1.0
  F  F28  1  0.274  0.289  0.535  1.0
  F  F29  1  0.497  0.060  0.331  1.0
  F  F30  1  0.252  0.201  0.974  1.0
  F  F31  1  0.985  0.953  0.716  1.0
  F  F32  1  0.472  0.471  0.226  1.0
  F  F33  1  0.474  0.039  0.825  1.0
  F  F34  1  0.786  0.205  0.432  1.0
  F  F35  1  0.777  0.162  0.910  1.0
[/CIF]
.