The crystal structure described by Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 pentagonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra, corners with four equivalent Li(1)F6 pentagonal pyramids,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. In the second Fe site, Fe(2) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.892
_cell_length_b   5.892
_cell_length_c   5.892
_cell_angle_alpha   91.183
_cell_angle_beta   91.183
_cell_angle_gamma   91.183
_symmetry_Int_Tables_number   1
_cell_volume   204.445
_cell_formula_units_Z   2
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  0.754  0.938  0.443  1.0
  Li  Li1  1  0.062  0.557  0.246  1.0
  Li  Li2  1  0.557  0.246  0.062  1.0
  Li  Li3  1  0.443  0.754  0.938  1.0
  Li  Li4  1  0.938  0.443  0.754  1.0
  Li  Li5  1  0.246  0.062  0.557  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.693  0.915  0.076  1.0
  F  F9  1  0.085  0.924  0.307  1.0
  F  F10  1  0.396  0.551  0.193  1.0
  F  F11  1  0.924  0.307  0.085  1.0
  F  F12  1  0.449  0.807  0.604  1.0
  F  F13  1  0.807  0.604  0.449  1.0
  F  F14  1  0.193  0.396  0.551  1.0
  F  F15  1  0.551  0.193  0.396  1.0
  F  F16  1  0.076  0.693  0.915  1.0
  F  F17  1  0.604  0.449  0.807  1.0
  F  F18  1  0.915  0.076  0.693  1.0
  F  F19  1  0.307  0.085  0.924  1.0
[/CIF]
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The crystal structure described by Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 pentagonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra, corners with four equivalent Li(1)F6 pentagonal pyramids,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. In the second Fe site, Fe(2) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.892
_cell_length_b   5.892
_cell_length_c   5.892
_cell_angle_alpha   91.183
_cell_angle_beta   91.183
_cell_angle_gamma   91.183
_symmetry_Int_Tables_number   1
_cell_volume   204.445
_cell_formula_units_Z   2
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  0.754  0.938  0.443  1.0
  Li  Li1  1  0.062  0.557  0.246  1.0
  Li  Li2  1  0.557  0.246  0.062  1.0
  Li  Li3  1  0.443  0.754  0.938  1.0
  Li  Li4  1  0.938  0.443  0.754  1.0
  Li  Li5  1  0.246  0.062  0.557  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.693  0.915  0.076  1.0
  F  F9  1  0.085  0.924  0.307  1.0
  F  F10  1  0.396  0.551  0.193  1.0
  F  F11  1  0.924  0.307  0.085  1.0
  F  F12  1  0.449  0.807  0.604  1.0
  F  F13  1  0.807  0.604  0.449  1.0
  F  F14  1  0.193  0.396  0.551  1.0
  F  F15  1  0.551  0.193  0.396  1.0
  F  F16  1  0.076  0.693  0.915  1.0
  F  F17  1  0.604  0.449  0.807  1.0
  F  F18  1  0.915  0.076  0.693  1.0
  F  F19  1  0.307  0.085  0.924  1.0
[/CIF]
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