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 linear geometry to two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to 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 an L-shaped geometry to one Li(3) and one Ta(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) 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 card [CIF]
data_Li3TaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.236
_cell_length_b   6.013
_cell_length_c   7.491
_cell_angle_alpha   65.858
_cell_angle_beta   129.200
_cell_angle_gamma   124.007
_symmetry_Int_Tables_number   1
_cell_volume   179.761
_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  0.802  0.246  0.770  1.0
  F  F5  1  0.198  0.754  0.230  1.0
  F  F6  1  0.097  0.008  0.777  1.0
  F  F7  1  0.903  0.992  0.223  1.0
  F  F8  1  0.692  0.624  0.845  1.0
  F  F9  1  0.308  0.376  0.155  1.0
[/CIF]
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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 linear geometry to two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to 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 an L-shaped geometry to one Li(3) and one Ta(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) 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 card [CIF]
data_Li3TaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.236
_cell_length_b   6.013
_cell_length_c   7.491
_cell_angle_alpha   65.858
_cell_angle_beta   129.200
_cell_angle_gamma   124.007
_symmetry_Int_Tables_number   1
_cell_volume   179.761
_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  0.802  0.246  0.770  1.0
  F  F5  1  0.198  0.754  0.230  1.0
  F  F6  1  0.097  0.008  0.777  1.0
  F  F7  1  0.903  0.992  0.223  1.0
  F  F8  1  0.692  0.624  0.845  1.0
  F  F9  1  0.308  0.376  0.155  1.0
[/CIF]
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