The crystal structure described by Li3BiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share faces with two equivalent Li(3)F6 octahedra and faces with two equivalent Bi(1)F6 octahedra. In the third Li site, Li(3) 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 two equivalent Bi(1)F6 octahedra, edges with two equivalent Bi(1)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. Bi(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted BiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Bi(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Bi(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li3BiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.908
_cell_length_b   6.447
_cell_length_c   7.920
_cell_angle_alpha   42.574
_cell_angle_beta   118.896
_cell_angle_gamma   119.548
_symmetry_Int_Tables_number   1
_cell_volume   144.405
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.050  0.534  0.743  1.0
  F  F5  1  0.950  0.466  0.257  1.0
  F  F6  1  0.830  0.873  0.749  1.0
  F  F7  1  0.170  0.127  0.251  1.0
  F  F8  1  0.456  0.801  0.970  1.0
  F  F9  1  0.544  0.199  0.030  1.0
[/CIF]
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The crystal structure described by Li3BiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share faces with two equivalent Li(3)F6 octahedra and faces with two equivalent Bi(1)F6 octahedra. In the third Li site, Li(3) 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 two equivalent Bi(1)F6 octahedra, edges with two equivalent Bi(1)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. Bi(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted BiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(3)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Bi(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Bi(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li3BiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.908
_cell_length_b   6.447
_cell_length_c   7.920
_cell_angle_alpha   42.574
_cell_angle_beta   118.896
_cell_angle_gamma   119.548
_symmetry_Int_Tables_number   1
_cell_volume   144.405
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.050  0.534  0.743  1.0
  F  F5  1  0.950  0.466  0.257  1.0
  F  F6  1  0.830  0.873  0.749  1.0
  F  F7  1  0.170  0.127  0.251  1.0
  F  F8  1  0.456  0.801  0.970  1.0
  F  F9  1  0.544  0.199  0.030  1.0
[/CIF]
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