The crystal structure described by Li3VF5 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra, corners with three equivalent Li(3)F5 trigonal bipyramids, and  an edgeedge with one Li(3)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-69°. In the third Li site, Li(3) is bonded to one F(3), two equivalent F(4), and two equivalent F(5) atoms to form LiF5 trigonal bipyramids that share  a cornercorner with one V(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F5 trigonal bipyramids, edges with two equivalent V(1)F6 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(3)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. V(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F5 trigonal bipyramid, and edges with two equivalent Li(3)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a see-saw-like geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li3VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   7.739
_cell_length_c   7.874
_cell_angle_alpha   88.147
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.838
_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  0.552  0.003  0.782  1.0
  Li  Li1  1  0.052  0.997  0.718  1.0
  Li  Li2  1  0.948  0.003  0.282  1.0
  Li  Li3  1  0.448  0.997  0.218  1.0
  Li  Li4  1  0.278  0.734  0.968  1.0
  Li  Li5  1  0.222  0.734  0.468  1.0
  Li  Li6  1  0.015  0.535  0.813  1.0
  Li  Li7  1  0.485  0.535  0.313  1.0
  Li  Li8  1  0.515  0.465  0.687  1.0
  Li  Li9  1  0.985  0.465  0.187  1.0
  Li  Li10  1  0.778  0.266  0.532  1.0
  Li  Li11  1  0.722  0.266  0.032  1.0
  V  V12  1  0.764  0.748  0.594  1.0
  V  V13  1  0.736  0.748  0.094  1.0
  V  V14  1  0.264  0.252  0.906  1.0
  V  V15  1  0.236  0.252  0.406  1.0
  F  F16  1  0.275  0.977  0.884  1.0
  F  F17  1  0.225  0.977  0.384  1.0
  F  F18  1  0.640  0.771  0.840  1.0
  F  F19  1  0.055  0.762  0.663  1.0
  F  F20  1  0.860  0.771  0.340  1.0
  F  F21  1  0.445  0.762  0.163  1.0
  F  F22  1  0.485  0.679  0.523  1.0
  F  F23  1  0.015  0.679  0.023  1.0
  F  F24  1  0.300  0.517  0.846  1.0
  F  F25  1  0.200  0.517  0.346  1.0
  F  F26  1  0.800  0.483  0.654  1.0
  F  F27  1  0.700  0.483  0.154  1.0
  F  F28  1  0.985  0.321  0.977  1.0
  F  F29  1  0.515  0.321  0.477  1.0
  F  F30  1  0.555  0.238  0.837  1.0
  F  F31  1  0.140  0.229  0.660  1.0
  F  F32  1  0.945  0.238  0.337  1.0
  F  F33  1  0.360  0.229  0.160  1.0
  F  F34  1  0.775  0.023  0.616  1.0
  F  F35  1  0.725  0.023  0.116  1.0
[/CIF]
.
The crystal structure described by Li3VF5 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra, corners with three equivalent Li(3)F5 trigonal bipyramids, and  an edgeedge with one Li(3)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-69°. In the third Li site, Li(3) is bonded to one F(3), two equivalent F(4), and two equivalent F(5) atoms to form LiF5 trigonal bipyramids that share  a cornercorner with one V(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F5 trigonal bipyramids, edges with two equivalent V(1)F6 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(3)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. V(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F5 trigonal bipyramid, and edges with two equivalent Li(3)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a see-saw-like geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li3VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   7.739
_cell_length_c   7.874
_cell_angle_alpha   88.147
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.838
_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  0.552  0.003  0.782  1.0
  Li  Li1  1  0.052  0.997  0.718  1.0
  Li  Li2  1  0.948  0.003  0.282  1.0
  Li  Li3  1  0.448  0.997  0.218  1.0
  Li  Li4  1  0.278  0.734  0.968  1.0
  Li  Li5  1  0.222  0.734  0.468  1.0
  Li  Li6  1  0.015  0.535  0.813  1.0
  Li  Li7  1  0.485  0.535  0.313  1.0
  Li  Li8  1  0.515  0.465  0.687  1.0
  Li  Li9  1  0.985  0.465  0.187  1.0
  Li  Li10  1  0.778  0.266  0.532  1.0
  Li  Li11  1  0.722  0.266  0.032  1.0
  V  V12  1  0.764  0.748  0.594  1.0
  V  V13  1  0.736  0.748  0.094  1.0
  V  V14  1  0.264  0.252  0.906  1.0
  V  V15  1  0.236  0.252  0.406  1.0
  F  F16  1  0.275  0.977  0.884  1.0
  F  F17  1  0.225  0.977  0.384  1.0
  F  F18  1  0.640  0.771  0.840  1.0
  F  F19  1  0.055  0.762  0.663  1.0
  F  F20  1  0.860  0.771  0.340  1.0
  F  F21  1  0.445  0.762  0.163  1.0
  F  F22  1  0.485  0.679  0.523  1.0
  F  F23  1  0.015  0.679  0.023  1.0
  F  F24  1  0.300  0.517  0.846  1.0
  F  F25  1  0.200  0.517  0.346  1.0
  F  F26  1  0.800  0.483  0.654  1.0
  F  F27  1  0.700  0.483  0.154  1.0
  F  F28  1  0.985  0.321  0.977  1.0
  F  F29  1  0.515  0.321  0.477  1.0
  F  F30  1  0.555  0.238  0.837  1.0
  F  F31  1  0.140  0.229  0.660  1.0
  F  F32  1  0.945  0.238  0.337  1.0
  F  F33  1  0.360  0.229  0.160  1.0
  F  F34  1  0.775  0.023  0.616  1.0
  F  F35  1  0.725  0.023  0.116  1.0
[/CIF]
.