The material described by Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Nb(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. Nb(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbOF5 octahedra that share corners with twelve equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. 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_Li2NbOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.033
_cell_length_c   4.652
_cell_angle_alpha   89.648
_cell_angle_beta   89.648
_cell_angle_gamma   119.901
_symmetry_Int_Tables_number   1
_cell_volume   102.149
_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  0.664  0.342  0.497  1.0
  Li  Li1  1  0.342  0.664  0.497  1.0
  Nb  Nb2  1  0.025  0.025  0.982  1.0
  O  O3  1  0.312  0.312  0.753  1.0
  F  F4  1  0.678  0.678  0.255  1.0
  F  F5  1  0.997  0.674  0.756  1.0
  F  F6  1  0.316  0.993  0.253  1.0
  F  F7  1  0.993  0.316  0.253  1.0
  F  F8  1  0.674  0.997  0.756  1.0
[/CIF]
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The material described by Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Nb(1)OF5 octahedra and edges with three equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. Nb(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form NbOF5 octahedra that share corners with twelve equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Nb(1) atom. 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_Li2NbOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.033
_cell_length_c   4.652
_cell_angle_alpha   89.648
_cell_angle_beta   89.648
_cell_angle_gamma   119.901
_symmetry_Int_Tables_number   1
_cell_volume   102.149
_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  0.664  0.342  0.497  1.0
  Li  Li1  1  0.342  0.664  0.497  1.0
  Nb  Nb2  1  0.025  0.025  0.982  1.0
  O  O3  1  0.312  0.312  0.753  1.0
  F  F4  1  0.678  0.678  0.255  1.0
  F  F5  1  0.997  0.674  0.756  1.0
  F  F6  1  0.316  0.993  0.253  1.0
  F  F7  1  0.993  0.316  0.253  1.0
  F  F8  1  0.674  0.997  0.756  1.0
[/CIF]
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