The structure described by Li2NbF6 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P-1 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 six equivalent Nb(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Nb(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Li2NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.973
_cell_length_b   5.076
_cell_length_c   4.709
_cell_angle_alpha   90.577
_cell_angle_beta   88.950
_cell_angle_gamma   119.494
_symmetry_Int_Tables_number   1
_cell_volume   103.434
_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  0.330  0.661  0.500  1.0
  Li  Li1  1  0.670  0.339  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.316  1.000  0.254  1.0
  F  F4  1  0.003  0.328  0.257  1.0
  F  F5  1  0.997  0.672  0.743  1.0
  F  F6  1  0.677  0.673  0.257  1.0
  F  F7  1  0.684  0.000  0.746  1.0
  F  F8  1  0.323  0.327  0.743  1.0
[/CIF]
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The structure described by Li2NbF6 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P-1 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 six equivalent Nb(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Nb(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Li2NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.973
_cell_length_b   5.076
_cell_length_c   4.709
_cell_angle_alpha   90.577
_cell_angle_beta   88.950
_cell_angle_gamma   119.494
_symmetry_Int_Tables_number   1
_cell_volume   103.434
_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  0.330  0.661  0.500  1.0
  Li  Li1  1  0.670  0.339  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.316  1.000  0.254  1.0
  F  F4  1  0.003  0.328  0.257  1.0
  F  F5  1  0.997  0.672  0.743  1.0
  F  F6  1  0.677  0.673  0.257  1.0
  F  F7  1  0.684  0.000  0.746  1.0
  F  F8  1  0.323  0.327  0.743  1.0
[/CIF]
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