The material described by Li2VF5 crystallizes in the orthorhombic Pna2_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(3), and one F(5) atom to form distorted LiF4 trigonal pyramids 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 21-59°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and two equivalent F(3) atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent V(1)F6 octahedra, and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 40-49°. V(1) is bonded to one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F5 trigonal bipyramids, corners with four equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. 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 bent 150 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted square co-planar geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(2) and two equivalent V(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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   6.705
_cell_length_b   7.456
_cell_length_c   8.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.974
_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  0.151  0.766  0.877  1.0
  Li  Li1  1  0.736  0.054  0.876  1.0
  Li  Li2  1  0.236  0.554  0.624  1.0
  Li  Li3  1  0.651  0.266  0.623  1.0
  Li  Li4  1  0.349  0.766  0.377  1.0
  Li  Li5  1  0.764  0.054  0.376  1.0
  Li  Li6  1  0.264  0.554  0.124  1.0
  Li  Li7  1  0.849  0.266  0.123  1.0
  V  V8  1  0.251  0.241  0.875  1.0
  V  V9  1  0.751  0.741  0.625  1.0
  V  V10  1  0.249  0.241  0.375  1.0
  V  V11  1  0.749  0.741  0.125  1.0
  F  F12  1  0.963  0.227  0.908  1.0
  F  F13  1  0.264  0.989  0.877  1.0
  F  F14  1  0.254  0.512  0.875  1.0
  F  F15  1  0.722  0.779  0.875  1.0
  F  F16  1  0.540  0.238  0.839  1.0
  F  F17  1  0.040  0.738  0.661  1.0
  F  F18  1  0.222  0.279  0.625  1.0
  F  F19  1  0.764  0.489  0.623  1.0
  F  F20  1  0.754  0.012  0.625  1.0
  F  F21  1  0.463  0.727  0.592  1.0
  F  F22  1  0.537  0.227  0.408  1.0
  F  F23  1  0.236  0.989  0.377  1.0
  F  F24  1  0.246  0.512  0.375  1.0
  F  F25  1  0.778  0.779  0.375  1.0
  F  F26  1  0.960  0.238  0.339  1.0
  F  F27  1  0.460  0.738  0.161  1.0
  F  F28  1  0.278  0.279  0.125  1.0
  F  F29  1  0.736  0.489  0.123  1.0
  F  F30  1  0.746  0.012  0.125  1.0
  F  F31  1  0.037  0.727  0.092  1.0
[/CIF]
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The material described by Li2VF5 crystallizes in the orthorhombic Pna2_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(3), and one F(5) atom to form distorted LiF4 trigonal pyramids 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 21-59°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and two equivalent F(3) atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F5 trigonal bipyramids, edges with two equivalent V(1)F6 octahedra, and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 40-49°. V(1) is bonded to one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F5 trigonal bipyramids, corners with four equivalent Li(1)F4 trigonal pyramids, and edges with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. 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 bent 150 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted square co-planar geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(2) and two equivalent V(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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   6.705
_cell_length_b   7.456
_cell_length_c   8.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.974
_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  0.151  0.766  0.877  1.0
  Li  Li1  1  0.736  0.054  0.876  1.0
  Li  Li2  1  0.236  0.554  0.624  1.0
  Li  Li3  1  0.651  0.266  0.623  1.0
  Li  Li4  1  0.349  0.766  0.377  1.0
  Li  Li5  1  0.764  0.054  0.376  1.0
  Li  Li6  1  0.264  0.554  0.124  1.0
  Li  Li7  1  0.849  0.266  0.123  1.0
  V  V8  1  0.251  0.241  0.875  1.0
  V  V9  1  0.751  0.741  0.625  1.0
  V  V10  1  0.249  0.241  0.375  1.0
  V  V11  1  0.749  0.741  0.125  1.0
  F  F12  1  0.963  0.227  0.908  1.0
  F  F13  1  0.264  0.989  0.877  1.0
  F  F14  1  0.254  0.512  0.875  1.0
  F  F15  1  0.722  0.779  0.875  1.0
  F  F16  1  0.540  0.238  0.839  1.0
  F  F17  1  0.040  0.738  0.661  1.0
  F  F18  1  0.222  0.279  0.625  1.0
  F  F19  1  0.764  0.489  0.623  1.0
  F  F20  1  0.754  0.012  0.625  1.0
  F  F21  1  0.463  0.727  0.592  1.0
  F  F22  1  0.537  0.227  0.408  1.0
  F  F23  1  0.236  0.989  0.377  1.0
  F  F24  1  0.246  0.512  0.375  1.0
  F  F25  1  0.778  0.779  0.375  1.0
  F  F26  1  0.960  0.238  0.339  1.0
  F  F27  1  0.460  0.738  0.161  1.0
  F  F28  1  0.278  0.279  0.125  1.0
  F  F29  1  0.736  0.489  0.123  1.0
  F  F30  1  0.746  0.012  0.125  1.0
  F  F31  1  0.037  0.727  0.092  1.0
[/CIF]
.