The structure described by LiVF6 crystallizes in the tetragonal P4_2nm space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with four equivalent Li(1)F6 octahedra and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(1) 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 bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.848
_cell_length_b   4.848
_cell_length_c   8.844
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.876
_cell_formula_units_Z   2
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  0.000  0.000  0.348  1.0
  Li  Li1  1  0.500  0.500  0.848  1.0
  V  V2  1  0.000  0.000  0.996  1.0
  V  V3  1  0.500  0.500  0.496  1.0
  F  F4  1  0.177  0.823  0.149  1.0
  F  F5  1  0.197  0.803  0.859  1.0
  F  F6  1  0.235  0.765  0.488  1.0
  F  F7  1  0.265  0.265  0.988  1.0
  F  F8  1  0.303  0.303  0.359  1.0
  F  F9  1  0.323  0.323  0.649  1.0
  F  F10  1  0.697  0.697  0.359  1.0
  F  F11  1  0.677  0.677  0.649  1.0
  F  F12  1  0.735  0.735  0.988  1.0
  F  F13  1  0.765  0.235  0.488  1.0
  F  F14  1  0.823  0.177  0.149  1.0
  F  F15  1  0.803  0.197  0.859  1.0
[/CIF]
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The structure described by LiVF6 crystallizes in the tetragonal P4_2nm space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with four equivalent Li(1)F6 octahedra and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(1) 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 bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.848
_cell_length_b   4.848
_cell_length_c   8.844
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.876
_cell_formula_units_Z   2
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  0.000  0.000  0.348  1.0
  Li  Li1  1  0.500  0.500  0.848  1.0
  V  V2  1  0.000  0.000  0.996  1.0
  V  V3  1  0.500  0.500  0.496  1.0
  F  F4  1  0.177  0.823  0.149  1.0
  F  F5  1  0.197  0.803  0.859  1.0
  F  F6  1  0.235  0.765  0.488  1.0
  F  F7  1  0.265  0.265  0.988  1.0
  F  F8  1  0.303  0.303  0.359  1.0
  F  F9  1  0.323  0.323  0.649  1.0
  F  F10  1  0.697  0.697  0.359  1.0
  F  F11  1  0.677  0.677  0.649  1.0
  F  F12  1  0.735  0.735  0.988  1.0
  F  F13  1  0.765  0.235  0.488  1.0
  F  F14  1  0.823  0.177  0.149  1.0
  F  F15  1  0.803  0.197  0.859  1.0
[/CIF]
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