The material described by Li3PF6 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 to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share faces with two equivalent P(1)F6 octahedra. 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. P(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form PF6 octahedra that share faces with two equivalent Li(2)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one P(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(2), one Li(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3PF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.365
_cell_length_b   6.961
_cell_length_c   6.119
_cell_angle_alpha   81.353
_cell_angle_beta   102.597
_cell_angle_gamma   132.256
_symmetry_Int_Tables_number   1
_cell_volume   165.071
_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
  P  P3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.033  0.288  0.842  1.0
  F  F5  1  0.967  0.712  0.158  1.0
  F  F6  1  0.813  0.784  0.733  1.0
  F  F7  1  0.187  0.216  0.267  1.0
  F  F8  1  0.525  0.776  0.057  1.0
  F  F9  1  0.475  0.224  0.943  1.0
[/CIF]
.
The material described by Li3PF6 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 to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share faces with two equivalent P(1)F6 octahedra. 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. P(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form PF6 octahedra that share faces with two equivalent Li(2)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one P(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(2), one Li(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3PF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.365
_cell_length_b   6.961
_cell_length_c   6.119
_cell_angle_alpha   81.353
_cell_angle_beta   102.597
_cell_angle_gamma   132.256
_symmetry_Int_Tables_number   1
_cell_volume   165.071
_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
  P  P3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.033  0.288  0.842  1.0
  F  F5  1  0.967  0.712  0.158  1.0
  F  F6  1  0.813  0.784  0.733  1.0
  F  F7  1  0.187  0.216  0.267  1.0
  F  F8  1  0.525  0.776  0.057  1.0
  F  F9  1  0.475  0.224  0.943  1.0
[/CIF]
.