The structure described by Li3VF5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form distorted edge-sharing FLi3V tetrahedra. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Li3VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.095
_cell_length_b   8.058
_cell_length_c   10.433
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   428.332
_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  0.184  0.109  0.750  1.0
  Li  Li1  1  0.828  0.137  0.993  1.0
  Li  Li2  1  0.828  0.137  0.507  1.0
  Li  Li3  1  0.328  0.363  0.007  1.0
  Li  Li4  1  0.328  0.363  0.493  1.0
  Li  Li5  1  0.684  0.391  0.250  1.0
  Li  Li6  1  0.316  0.609  0.750  1.0
  Li  Li7  1  0.672  0.637  0.993  1.0
  Li  Li8  1  0.672  0.637  0.507  1.0
  Li  Li9  1  0.172  0.863  0.493  1.0
  Li  Li10  1  0.172  0.863  0.007  1.0
  Li  Li11  1  0.816  0.891  0.250  1.0
  V  V12  1  0.283  0.125  0.250  1.0
  V  V13  1  0.783  0.375  0.750  1.0
  V  V14  1  0.217  0.625  0.250  1.0
  V  V15  1  0.717  0.875  0.750  1.0
  F  F16  1  0.016  0.030  0.122  1.0
  F  F17  1  0.016  0.030  0.378  1.0
  F  F18  1  0.537  0.204  0.100  1.0
  F  F19  1  0.537  0.204  0.400  1.0
  F  F20  1  0.565  0.130  0.750  1.0
  F  F21  1  0.065  0.370  0.250  1.0
  F  F22  1  0.037  0.296  0.600  1.0
  F  F23  1  0.037  0.296  0.900  1.0
  F  F24  1  0.516  0.470  0.622  1.0
  F  F25  1  0.516  0.470  0.878  1.0
  F  F26  1  0.484  0.530  0.122  1.0
  F  F27  1  0.484  0.530  0.378  1.0
  F  F28  1  0.963  0.704  0.100  1.0
  F  F29  1  0.963  0.704  0.400  1.0
  F  F30  1  0.935  0.630  0.750  1.0
  F  F31  1  0.435  0.870  0.250  1.0
  F  F32  1  0.463  0.796  0.600  1.0
  F  F33  1  0.463  0.796  0.900  1.0
  F  F34  1  0.984  0.970  0.622  1.0
  F  F35  1  0.984  0.970  0.878  1.0
[/CIF]
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The structure described by Li3VF5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form distorted edge-sharing FLi3V tetrahedra. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Li3VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.095
_cell_length_b   8.058
_cell_length_c   10.433
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   428.332
_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  0.184  0.109  0.750  1.0
  Li  Li1  1  0.828  0.137  0.993  1.0
  Li  Li2  1  0.828  0.137  0.507  1.0
  Li  Li3  1  0.328  0.363  0.007  1.0
  Li  Li4  1  0.328  0.363  0.493  1.0
  Li  Li5  1  0.684  0.391  0.250  1.0
  Li  Li6  1  0.316  0.609  0.750  1.0
  Li  Li7  1  0.672  0.637  0.993  1.0
  Li  Li8  1  0.672  0.637  0.507  1.0
  Li  Li9  1  0.172  0.863  0.493  1.0
  Li  Li10  1  0.172  0.863  0.007  1.0
  Li  Li11  1  0.816  0.891  0.250  1.0
  V  V12  1  0.283  0.125  0.250  1.0
  V  V13  1  0.783  0.375  0.750  1.0
  V  V14  1  0.217  0.625  0.250  1.0
  V  V15  1  0.717  0.875  0.750  1.0
  F  F16  1  0.016  0.030  0.122  1.0
  F  F17  1  0.016  0.030  0.378  1.0
  F  F18  1  0.537  0.204  0.100  1.0
  F  F19  1  0.537  0.204  0.400  1.0
  F  F20  1  0.565  0.130  0.750  1.0
  F  F21  1  0.065  0.370  0.250  1.0
  F  F22  1  0.037  0.296  0.600  1.0
  F  F23  1  0.037  0.296  0.900  1.0
  F  F24  1  0.516  0.470  0.622  1.0
  F  F25  1  0.516  0.470  0.878  1.0
  F  F26  1  0.484  0.530  0.122  1.0
  F  F27  1  0.484  0.530  0.378  1.0
  F  F28  1  0.963  0.704  0.100  1.0
  F  F29  1  0.963  0.704  0.400  1.0
  F  F30  1  0.935  0.630  0.750  1.0
  F  F31  1  0.435  0.870  0.250  1.0
  F  F32  1  0.463  0.796  0.600  1.0
  F  F33  1  0.463  0.796  0.900  1.0
  F  F34  1  0.984  0.970  0.622  1.0
  F  F35  1  0.984  0.970  0.878  1.0
[/CIF]
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