The material described by LiVF6 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded to one F(4), two equivalent F(1), and two equivalent F(3) atoms to form LiF5 square pyramids that share corners with five equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. V(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form VF6 octahedra that share corners with five equivalent Li(1)F5 square pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to 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. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.447
_cell_length_b   5.447
_cell_length_c   8.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.901
_symmetry_Int_Tables_number   1
_cell_volume   220.757
_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  0.442  0.558  0.025  1.0
  Li  Li1  1  0.558  0.442  0.525  1.0
  V  V2  1  0.883  0.117  0.743  1.0
  V  V3  1  0.117  0.883  0.243  1.0
  F  F4  1  0.153  0.330  0.598  1.0
  F  F5  1  0.934  0.066  0.285  1.0
  F  F6  1  0.092  0.386  0.888  1.0
  F  F7  1  0.670  0.847  0.598  1.0
  F  F8  1  0.614  0.908  0.888  1.0
  F  F9  1  0.694  0.306  0.695  1.0
  F  F10  1  0.306  0.694  0.195  1.0
  F  F11  1  0.386  0.092  0.388  1.0
  F  F12  1  0.330  0.153  0.098  1.0
  F  F13  1  0.908  0.614  0.388  1.0
  F  F14  1  0.066  0.934  0.785  1.0
  F  F15  1  0.847  0.670  0.098  1.0
[/CIF]
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The material described by LiVF6 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded to one F(4), two equivalent F(1), and two equivalent F(3) atoms to form LiF5 square pyramids that share corners with five equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. V(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form VF6 octahedra that share corners with five equivalent Li(1)F5 square pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to 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. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.447
_cell_length_b   5.447
_cell_length_c   8.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.901
_symmetry_Int_Tables_number   1
_cell_volume   220.757
_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  0.442  0.558  0.025  1.0
  Li  Li1  1  0.558  0.442  0.525  1.0
  V  V2  1  0.883  0.117  0.743  1.0
  V  V3  1  0.117  0.883  0.243  1.0
  F  F4  1  0.153  0.330  0.598  1.0
  F  F5  1  0.934  0.066  0.285  1.0
  F  F6  1  0.092  0.386  0.888  1.0
  F  F7  1  0.670  0.847  0.598  1.0
  F  F8  1  0.614  0.908  0.888  1.0
  F  F9  1  0.694  0.306  0.695  1.0
  F  F10  1  0.306  0.694  0.195  1.0
  F  F11  1  0.386  0.092  0.388  1.0
  F  F12  1  0.330  0.153  0.098  1.0
  F  F13  1  0.908  0.614  0.388  1.0
  F  F14  1  0.066  0.934  0.785  1.0
  F  F15  1  0.847  0.670  0.098  1.0
[/CIF]
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