The compound described by LiV2OF5 crystallizes in the trigonal P3_121 space group. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent F(2) atoms. V(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.228
_cell_length_b   5.228
_cell_length_c   13.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   329.698
_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  0.693  0.693  0.500  1.0
  Li  Li1  1  0.000  0.307  0.167  1.0
  Li  Li2  1  0.307  0.000  0.833  1.0
  V  V3  1  0.676  0.691  0.753  1.0
  V  V4  1  0.309  0.985  0.087  1.0
  V  V5  1  0.691  0.676  0.247  1.0
  V  V6  1  0.985  0.309  0.913  1.0
  V  V7  1  0.015  0.324  0.420  1.0
  V  V8  1  0.324  0.015  0.580  1.0
  O  O9  1  0.000  0.937  0.167  1.0
  O  O10  1  0.937  0.000  0.833  1.0
  O  O11  1  0.063  0.063  0.500  1.0
  F  F12  1  0.605  0.941  0.659  1.0
  F  F13  1  0.366  0.682  0.161  1.0
  F  F14  1  0.337  0.395  0.325  1.0
  F  F15  1  0.000  0.727  0.667  1.0
  F  F16  1  0.395  0.337  0.675  1.0
  F  F17  1  0.059  0.663  0.992  1.0
  F  F18  1  0.941  0.605  0.341  1.0
  F  F19  1  0.682  0.366  0.839  1.0
  F  F20  1  0.318  0.683  0.494  1.0
  F  F21  1  0.634  0.317  0.172  1.0
  F  F22  1  0.317  0.634  0.828  1.0
  F  F23  1  0.683  0.318  0.506  1.0
  F  F24  1  0.663  0.059  0.008  1.0
  F  F25  1  0.727  0.000  0.333  1.0
  F  F26  1  0.273  0.273  0.000  1.0
[/CIF]
.
The compound described by LiV2OF5 crystallizes in the trigonal P3_121 space group. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent F(2) atoms. V(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.228
_cell_length_b   5.228
_cell_length_c   13.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   329.698
_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  0.693  0.693  0.500  1.0
  Li  Li1  1  0.000  0.307  0.167  1.0
  Li  Li2  1  0.307  0.000  0.833  1.0
  V  V3  1  0.676  0.691  0.753  1.0
  V  V4  1  0.309  0.985  0.087  1.0
  V  V5  1  0.691  0.676  0.247  1.0
  V  V6  1  0.985  0.309  0.913  1.0
  V  V7  1  0.015  0.324  0.420  1.0
  V  V8  1  0.324  0.015  0.580  1.0
  O  O9  1  0.000  0.937  0.167  1.0
  O  O10  1  0.937  0.000  0.833  1.0
  O  O11  1  0.063  0.063  0.500  1.0
  F  F12  1  0.605  0.941  0.659  1.0
  F  F13  1  0.366  0.682  0.161  1.0
  F  F14  1  0.337  0.395  0.325  1.0
  F  F15  1  0.000  0.727  0.667  1.0
  F  F16  1  0.395  0.337  0.675  1.0
  F  F17  1  0.059  0.663  0.992  1.0
  F  F18  1  0.941  0.605  0.341  1.0
  F  F19  1  0.682  0.366  0.839  1.0
  F  F20  1  0.318  0.683  0.494  1.0
  F  F21  1  0.634  0.317  0.172  1.0
  F  F22  1  0.317  0.634  0.828  1.0
  F  F23  1  0.683  0.318  0.506  1.0
  F  F24  1  0.663  0.059  0.008  1.0
  F  F25  1  0.727  0.000  0.333  1.0
  F  F26  1  0.273  0.273  0.000  1.0
[/CIF]
.