The compound 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 square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(1) 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(2) atoms. P(1) is bonded in an 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 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 distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one P(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3PF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.739
_cell_length_b   5.900
_cell_length_c   7.400
_cell_angle_alpha   57.324
_cell_angle_beta   139.006
_cell_angle_gamma   119.575
_symmetry_Int_Tables_number   1
_cell_volume   136.656
_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  0.986  0.406  0.778  1.0
  F  F5  1  0.014  0.594  0.222  1.0
  F  F6  1  0.922  0.870  0.758  1.0
  F  F7  1  0.078  0.130  0.242  1.0
  F  F8  1  0.489  0.885  0.823  1.0
  F  F9  1  0.511  0.115  0.177  1.0
[/CIF]
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The compound 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 square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(1) 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(2) atoms. P(1) is bonded in an 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 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 distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one P(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3PF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.739
_cell_length_b   5.900
_cell_length_c   7.400
_cell_angle_alpha   57.324
_cell_angle_beta   139.006
_cell_angle_gamma   119.575
_symmetry_Int_Tables_number   1
_cell_volume   136.656
_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  0.986  0.406  0.778  1.0
  F  F5  1  0.014  0.594  0.222  1.0
  F  F6  1  0.922  0.870  0.758  1.0
  F  F7  1  0.078  0.130  0.242  1.0
  F  F8  1  0.489  0.885  0.823  1.0
  F  F9  1  0.511  0.115  0.177  1.0
[/CIF]
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