The crystal structure described by Li3TaF6 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 in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Ta(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Li3TaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   6.311
_cell_length_c   7.635
_cell_angle_alpha   82.691
_cell_angle_beta   139.934
_cell_angle_gamma   118.401
_symmetry_Int_Tables_number   1
_cell_volume   144.829
_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
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.596  0.123  0.760  1.0
  F  F5  1  0.404  0.877  0.240  1.0
  F  F6  1  0.204  0.124  0.850  1.0
  F  F7  1  0.796  0.876  0.150  1.0
  F  F8  1  0.578  0.568  0.795  1.0
  F  F9  1  0.422  0.432  0.205  1.0
[/CIF]
.
The crystal structure described by Li3TaF6 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 in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Ta(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Li3TaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   6.311
_cell_length_c   7.635
_cell_angle_alpha   82.691
_cell_angle_beta   139.934
_cell_angle_gamma   118.401
_symmetry_Int_Tables_number   1
_cell_volume   144.829
_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
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.596  0.123  0.760  1.0
  F  F5  1  0.404  0.877  0.240  1.0
  F  F6  1  0.204  0.124  0.850  1.0
  F  F7  1  0.796  0.876  0.150  1.0
  F  F8  1  0.578  0.568  0.795  1.0
  F  F9  1  0.422  0.432  0.205  1.0
[/CIF]
.