The material described by Li2VF5 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra and edges with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-65°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiF5 trigonal bipyramids that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one V(1)F6 octahedra, and edges with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-60°. V(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F5 trigonal bipyramids, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   7.620
_cell_length_c   8.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.389
_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  0.987  0.589  0.975  1.0
  Li  Li1  1  0.790  0.251  0.282  1.0
  Li  Li2  1  0.710  0.749  0.782  1.0
  Li  Li3  1  0.513  0.411  0.475  1.0
  Li  Li4  1  0.487  0.911  0.025  1.0
  Li  Li5  1  0.290  0.249  0.718  1.0
  Li  Li6  1  0.210  0.751  0.218  1.0
  Li  Li7  1  0.013  0.089  0.525  1.0
  V  V8  1  0.767  0.753  0.352  1.0
  V  V9  1  0.733  0.247  0.852  1.0
  V  V10  1  0.267  0.747  0.648  1.0
  V  V11  1  0.233  0.253  0.148  1.0
  F  F12  1  0.990  0.232  0.725  1.0
  F  F13  1  0.916  0.748  0.145  1.0
  F  F14  1  0.918  0.252  0.060  1.0
  F  F15  1  0.791  0.004  0.390  1.0
  F  F16  1  0.761  0.501  0.378  1.0
  F  F17  1  0.709  0.996  0.890  1.0
  F  F18  1  0.739  0.499  0.878  1.0
  F  F19  1  0.582  0.748  0.560  1.0
  F  F20  1  0.584  0.252  0.645  1.0
  F  F21  1  0.510  0.768  0.225  1.0
  F  F22  1  0.490  0.268  0.275  1.0
  F  F23  1  0.416  0.752  0.855  1.0
  F  F24  1  0.418  0.248  0.940  1.0
  F  F25  1  0.291  0.496  0.610  1.0
  F  F26  1  0.261  0.999  0.622  1.0
  F  F27  1  0.239  0.001  0.122  1.0
  F  F28  1  0.209  0.504  0.110  1.0
  F  F29  1  0.082  0.752  0.440  1.0
  F  F30  1  0.084  0.248  0.355  1.0
  F  F31  1  0.010  0.732  0.775  1.0
[/CIF]
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The material described by Li2VF5 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra and edges with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-65°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiF5 trigonal bipyramids that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one V(1)F6 octahedra, and edges with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-60°. V(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F5 trigonal bipyramids, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   7.620
_cell_length_c   8.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.389
_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  0.987  0.589  0.975  1.0
  Li  Li1  1  0.790  0.251  0.282  1.0
  Li  Li2  1  0.710  0.749  0.782  1.0
  Li  Li3  1  0.513  0.411  0.475  1.0
  Li  Li4  1  0.487  0.911  0.025  1.0
  Li  Li5  1  0.290  0.249  0.718  1.0
  Li  Li6  1  0.210  0.751  0.218  1.0
  Li  Li7  1  0.013  0.089  0.525  1.0
  V  V8  1  0.767  0.753  0.352  1.0
  V  V9  1  0.733  0.247  0.852  1.0
  V  V10  1  0.267  0.747  0.648  1.0
  V  V11  1  0.233  0.253  0.148  1.0
  F  F12  1  0.990  0.232  0.725  1.0
  F  F13  1  0.916  0.748  0.145  1.0
  F  F14  1  0.918  0.252  0.060  1.0
  F  F15  1  0.791  0.004  0.390  1.0
  F  F16  1  0.761  0.501  0.378  1.0
  F  F17  1  0.709  0.996  0.890  1.0
  F  F18  1  0.739  0.499  0.878  1.0
  F  F19  1  0.582  0.748  0.560  1.0
  F  F20  1  0.584  0.252  0.645  1.0
  F  F21  1  0.510  0.768  0.225  1.0
  F  F22  1  0.490  0.268  0.275  1.0
  F  F23  1  0.416  0.752  0.855  1.0
  F  F24  1  0.418  0.248  0.940  1.0
  F  F25  1  0.291  0.496  0.610  1.0
  F  F26  1  0.261  0.999  0.622  1.0
  F  F27  1  0.239  0.001  0.122  1.0
  F  F28  1  0.209  0.504  0.110  1.0
  F  F29  1  0.082  0.752  0.440  1.0
  F  F30  1  0.084  0.248  0.355  1.0
  F  F31  1  0.010  0.732  0.775  1.0
[/CIF]
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