The crystal structure described by LiV2OF5 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(4), one F(7), one F(8), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(10), one F(3), one F(5), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(2), one F(4), one F(6), one F(8), and one F(9) 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(1), one F(10), one F(2), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the third V site, V(3) is bonded to one O(2), one F(1), one F(10), one F(3), and two equivalent F(5) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the fourth V site, V(4) is bonded to one O(3), one F(4), one F(8), one F(9), and two equivalent F(7) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) and two equivalent V(4) atoms. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), 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(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(3) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(4) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. In the ninth F site, F(9) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(4) atom. In the tenth F site, F(10) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   5.518
_cell_length_c   17.788
_cell_angle_alpha   77.398
_cell_angle_beta   77.398
_cell_angle_gamma   56.543
_symmetry_Int_Tables_number   1
_cell_volume   437.734
_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  0.526  0.629  0.121  1.0
  Li  Li1  1  0.009  0.138  0.616  1.0
  Li  Li2  1  0.862  0.991  0.384  1.0
  Li  Li3  1  0.371  0.474  0.879  1.0
  V  V4  1  0.903  0.981  0.190  1.0
  V  V5  1  0.484  0.637  0.305  1.0
  V  V6  1  0.755  0.889  0.560  1.0
  V  V7  1  0.111  0.245  0.440  1.0
  V  V8  1  0.019  0.097  0.810  1.0
  V  V9  1  0.630  0.724  0.941  1.0
  V  V10  1  0.363  0.516  0.695  1.0
  V  V11  1  0.276  0.370  0.059  1.0
  O  O12  1  0.276  0.780  0.220  1.0
  O  O13  1  0.017  0.983  0.500  1.0
  O  O14  1  0.220  0.724  0.780  1.0
  O  O15  1  0.540  0.460  0.000  1.0
  F  F16  1  0.174  0.574  0.378  1.0
  F  F17  1  0.307  0.201  0.753  1.0
  F  F18  1  0.799  0.693  0.247  1.0
  F  F19  1  0.533  0.275  0.602  1.0
  F  F20  1  0.725  0.467  0.398  1.0
  F  F21  1  0.236  0.956  0.904  1.0
  F  F22  1  0.962  0.472  0.536  1.0
  F  F23  1  0.794  0.284  0.713  1.0
  F  F24  1  0.716  0.206  0.287  1.0
  F  F25  1  0.479  0.953  0.037  1.0
  F  F26  1  0.684  0.057  0.876  1.0
  F  F27  1  0.044  0.764  0.096  1.0
  F  F28  1  0.765  0.500  0.847  1.0
  F  F29  1  0.974  0.745  0.653  1.0
  F  F30  1  0.255  0.026  0.347  1.0
  F  F31  1  0.528  0.038  0.464  1.0
  F  F32  1  0.047  0.521  0.963  1.0
  F  F33  1  0.426  0.826  0.622  1.0
  F  F34  1  0.943  0.316  0.124  1.0
  F  F35  1  0.500  0.235  0.153  1.0
[/CIF]
.
The crystal structure described by LiV2OF5 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(4), one F(7), one F(8), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(10), one F(3), one F(5), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(2), one F(4), one F(6), one F(8), and one F(9) 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(1), one F(10), one F(2), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the third V site, V(3) is bonded to one O(2), one F(1), one F(10), one F(3), and two equivalent F(5) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the fourth V site, V(4) is bonded to one O(3), one F(4), one F(8), one F(9), and two equivalent F(7) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) and two equivalent V(4) atoms. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), 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(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(3) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(4) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. In the ninth F site, F(9) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(4) atom. In the tenth F site, F(10) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   5.518
_cell_length_c   17.788
_cell_angle_alpha   77.398
_cell_angle_beta   77.398
_cell_angle_gamma   56.543
_symmetry_Int_Tables_number   1
_cell_volume   437.734
_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  0.526  0.629  0.121  1.0
  Li  Li1  1  0.009  0.138  0.616  1.0
  Li  Li2  1  0.862  0.991  0.384  1.0
  Li  Li3  1  0.371  0.474  0.879  1.0
  V  V4  1  0.903  0.981  0.190  1.0
  V  V5  1  0.484  0.637  0.305  1.0
  V  V6  1  0.755  0.889  0.560  1.0
  V  V7  1  0.111  0.245  0.440  1.0
  V  V8  1  0.019  0.097  0.810  1.0
  V  V9  1  0.630  0.724  0.941  1.0
  V  V10  1  0.363  0.516  0.695  1.0
  V  V11  1  0.276  0.370  0.059  1.0
  O  O12  1  0.276  0.780  0.220  1.0
  O  O13  1  0.017  0.983  0.500  1.0
  O  O14  1  0.220  0.724  0.780  1.0
  O  O15  1  0.540  0.460  0.000  1.0
  F  F16  1  0.174  0.574  0.378  1.0
  F  F17  1  0.307  0.201  0.753  1.0
  F  F18  1  0.799  0.693  0.247  1.0
  F  F19  1  0.533  0.275  0.602  1.0
  F  F20  1  0.725  0.467  0.398  1.0
  F  F21  1  0.236  0.956  0.904  1.0
  F  F22  1  0.962  0.472  0.536  1.0
  F  F23  1  0.794  0.284  0.713  1.0
  F  F24  1  0.716  0.206  0.287  1.0
  F  F25  1  0.479  0.953  0.037  1.0
  F  F26  1  0.684  0.057  0.876  1.0
  F  F27  1  0.044  0.764  0.096  1.0
  F  F28  1  0.765  0.500  0.847  1.0
  F  F29  1  0.974  0.745  0.653  1.0
  F  F30  1  0.255  0.026  0.347  1.0
  F  F31  1  0.528  0.038  0.464  1.0
  F  F32  1  0.047  0.521  0.963  1.0
  F  F33  1  0.426  0.826  0.622  1.0
  F  F34  1  0.943  0.316  0.124  1.0
  F  F35  1  0.500  0.235  0.153  1.0
[/CIF]
.