The structure 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 6-coordinate geometry to one O(1), one O(3), one F(1), one F(11), one F(3), and one F(6) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one F(12), one F(4), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one F(10), one F(13), one F(15), and one F(5) atom. There are six 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(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the second V site, V(2) is bonded to one O(2), one F(13), one F(15), one F(4), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the third V site, V(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(15), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. In the fourth V site, V(4) is bonded to one O(1), one F(11), one F(12), one F(2), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the fifth V site, V(5) is bonded to one O(3), one F(1), one F(10), one F(14), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. In the sixth V site, V(6) is bonded to one O(3), one F(1), one F(11), one F(14), one F(3), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one V(5), and one V(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(5), and one V(6) 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 distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), 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(3), one V(2), and one V(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(4) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(4) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one V(3) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the fifteenth F site, F(15) is bonded in a T-shaped geometry to one Li(3), 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   5.167
_cell_length_b   5.493
_cell_length_c   11.907
_cell_angle_alpha   98.545
_cell_angle_beta   102.479
_cell_angle_gamma   90.569
_symmetry_Int_Tables_number   1
_cell_volume   325.990
_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  0.409  0.988  0.848  1.0
  Li  Li1  1  0.735  0.196  0.483  1.0
  Li  Li2  1  0.606  0.160  0.183  1.0
  V  V3  1  0.321  0.323  0.669  1.0
  V  V4  1  0.184  0.178  0.335  1.0
  V  V5  1  0.655  0.652  0.336  1.0
  V  V6  1  0.850  0.840  0.669  1.0
  V  V7  1  0.515  0.490  0.001  1.0
  V  V8  1  0.983  0.013  0.002  1.0
  O  O9  1  0.157  0.048  0.704  1.0
  O  O10  1  0.499  0.370  0.369  1.0
  O  O11  1  0.707  0.211  0.037  1.0
  F  F12  1  0.181  0.269  0.952  1.0
  F  F13  1  0.051  0.553  0.711  1.0
  F  F14  1  0.293  0.794  0.959  1.0
  F  F15  1  0.107  0.261  0.498  1.0
  F  F16  1  0.228  0.082  0.167  1.0
  F  F17  1  0.536  0.408  0.834  1.0
  F  F18  1  0.521  0.611  0.631  1.0
  F  F19  1  0.382  0.890  0.380  1.0
  F  F20  1  0.620  0.119  0.618  1.0
  F  F21  1  0.470  0.581  0.167  1.0
  F  F22  1  0.770  0.915  0.834  1.0
  F  F23  1  0.866  0.763  0.496  1.0
  F  F24  1  0.827  0.965  0.295  1.0
  F  F25  1  0.835  0.721  0.046  1.0
  F  F26  1  0.937  0.432  0.284  1.0
[/CIF]
.
The structure 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 6-coordinate geometry to one O(1), one O(3), one F(1), one F(11), one F(3), and one F(6) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one F(12), one F(4), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one F(10), one F(13), one F(15), and one F(5) atom. There are six 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(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the second V site, V(2) is bonded to one O(2), one F(13), one F(15), one F(4), one F(5), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the third V site, V(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(15), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. In the fourth V site, V(4) is bonded to one O(1), one F(11), one F(12), one F(2), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the fifth V site, V(5) is bonded to one O(3), one F(1), one F(10), one F(14), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. In the sixth V site, V(6) is bonded to one O(3), one F(1), one F(11), one F(14), one F(3), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one V(5), and one V(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(5), and one V(6) 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 distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), 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(3), one V(2), and one V(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(4) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one V(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(4) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one V(3) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the fifteenth F site, F(15) is bonded in a T-shaped geometry to one Li(3), 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   5.167
_cell_length_b   5.493
_cell_length_c   11.907
_cell_angle_alpha   98.545
_cell_angle_beta   102.479
_cell_angle_gamma   90.569
_symmetry_Int_Tables_number   1
_cell_volume   325.990
_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  0.409  0.988  0.848  1.0
  Li  Li1  1  0.735  0.196  0.483  1.0
  Li  Li2  1  0.606  0.160  0.183  1.0
  V  V3  1  0.321  0.323  0.669  1.0
  V  V4  1  0.184  0.178  0.335  1.0
  V  V5  1  0.655  0.652  0.336  1.0
  V  V6  1  0.850  0.840  0.669  1.0
  V  V7  1  0.515  0.490  0.001  1.0
  V  V8  1  0.983  0.013  0.002  1.0
  O  O9  1  0.157  0.048  0.704  1.0
  O  O10  1  0.499  0.370  0.369  1.0
  O  O11  1  0.707  0.211  0.037  1.0
  F  F12  1  0.181  0.269  0.952  1.0
  F  F13  1  0.051  0.553  0.711  1.0
  F  F14  1  0.293  0.794  0.959  1.0
  F  F15  1  0.107  0.261  0.498  1.0
  F  F16  1  0.228  0.082  0.167  1.0
  F  F17  1  0.536  0.408  0.834  1.0
  F  F18  1  0.521  0.611  0.631  1.0
  F  F19  1  0.382  0.890  0.380  1.0
  F  F20  1  0.620  0.119  0.618  1.0
  F  F21  1  0.470  0.581  0.167  1.0
  F  F22  1  0.770  0.915  0.834  1.0
  F  F23  1  0.866  0.763  0.496  1.0
  F  F24  1  0.827  0.965  0.295  1.0
  F  F25  1  0.835  0.721  0.046  1.0
  F  F26  1  0.937  0.432  0.284  1.0
[/CIF]
.