The crystal structure described by Li3FeF6 crystallizes in the trigonal P-31m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share edges with six equivalent Li(1)F6 octahedra and faces with two equivalent Fe(1)F6 octahedra. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   4.972
_cell_length_c   4.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   105.666
_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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.667  0.333  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.693  0.742  1.0
  F  F5  1  0.000  0.307  0.258  1.0
  F  F6  1  0.307  0.307  0.742  1.0
  F  F7  1  0.307  0.000  0.258  1.0
  F  F8  1  0.693  0.693  0.258  1.0
  F  F9  1  0.693  0.000  0.742  1.0
[/CIF]
.
The crystal structure described by Li3FeF6 crystallizes in the trigonal P-31m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share edges with six equivalent Li(1)F6 octahedra and faces with two equivalent Fe(1)F6 octahedra. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   4.972
_cell_length_c   4.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   105.666
_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  0.333  0.667  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.667  0.333  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.693  0.742  1.0
  F  F5  1  0.000  0.307  0.258  1.0
  F  F6  1  0.307  0.307  0.742  1.0
  F  F7  1  0.307  0.000  0.258  1.0
  F  F8  1  0.693  0.693  0.258  1.0
  F  F9  1  0.693  0.000  0.742  1.0
[/CIF]
.