The compound described by Li2NbF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Nb(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. Nb(1) is bonded to six equivalent F(1) atoms to form NbF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_Li2NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.029
_cell_length_b   5.029
_cell_length_c   4.710
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   103.169
_cell_formula_units_Z   1
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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.667  0.333  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.323  0.000  0.256  1.0
  F  F4  1  0.000  0.323  0.256  1.0
  F  F5  1  0.000  0.677  0.744  1.0
  F  F6  1  0.677  0.677  0.256  1.0
  F  F7  1  0.677  0.000  0.744  1.0
  F  F8  1  0.323  0.323  0.744  1.0
[/CIF]
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The compound described by Li2NbF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Nb(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. Nb(1) is bonded to six equivalent F(1) atoms to form NbF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_Li2NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.029
_cell_length_b   5.029
_cell_length_c   4.710
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   103.169
_cell_formula_units_Z   1
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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.667  0.333  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.323  0.000  0.256  1.0
  F  F4  1  0.000  0.323  0.256  1.0
  F  F5  1  0.000  0.677  0.744  1.0
  F  F6  1  0.677  0.677  0.256  1.0
  F  F7  1  0.677  0.000  0.744  1.0
  F  F8  1  0.323  0.323  0.744  1.0
[/CIF]
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