The structure described by Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share edges with three equivalent Fe(1)F6 octahedra. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share edges with three equivalent Li(2)F6 octahedra. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.127
_cell_length_b   5.127
_cell_length_c   9.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   219.674
_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  0.333  0.667  0.946  1.0
  Li  Li1  1  0.000  0.000  0.250  1.0
  Li  Li2  1  0.000  0.000  0.750  1.0
  Li  Li3  1  0.333  0.667  0.554  1.0
  Li  Li4  1  0.667  0.333  0.054  1.0
  Li  Li5  1  0.667  0.333  0.446  1.0
  Fe  Fe6  1  0.333  0.667  0.250  1.0
  Fe  Fe7  1  0.667  0.333  0.750  1.0
  F  F8  1  0.028  0.673  0.368  1.0
  F  F9  1  0.327  0.972  0.132  1.0
  F  F10  1  0.028  0.355  0.132  1.0
  F  F11  1  0.327  0.355  0.368  1.0
  F  F12  1  0.645  0.972  0.368  1.0
  F  F13  1  0.355  0.327  0.868  1.0
  F  F14  1  0.645  0.673  0.132  1.0
  F  F15  1  0.355  0.028  0.632  1.0
  F  F16  1  0.673  0.645  0.632  1.0
  F  F17  1  0.972  0.645  0.868  1.0
  F  F18  1  0.673  0.028  0.868  1.0
  F  F19  1  0.972  0.327  0.632  1.0
[/CIF]
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The structure described by Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share edges with three equivalent Fe(1)F6 octahedra. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share edges with three equivalent Li(2)F6 octahedra. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.127
_cell_length_b   5.127
_cell_length_c   9.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   219.674
_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  0.333  0.667  0.946  1.0
  Li  Li1  1  0.000  0.000  0.250  1.0
  Li  Li2  1  0.000  0.000  0.750  1.0
  Li  Li3  1  0.333  0.667  0.554  1.0
  Li  Li4  1  0.667  0.333  0.054  1.0
  Li  Li5  1  0.667  0.333  0.446  1.0
  Fe  Fe6  1  0.333  0.667  0.250  1.0
  Fe  Fe7  1  0.667  0.333  0.750  1.0
  F  F8  1  0.028  0.673  0.368  1.0
  F  F9  1  0.327  0.972  0.132  1.0
  F  F10  1  0.028  0.355  0.132  1.0
  F  F11  1  0.327  0.355  0.368  1.0
  F  F12  1  0.645  0.972  0.368  1.0
  F  F13  1  0.355  0.327  0.868  1.0
  F  F14  1  0.645  0.673  0.132  1.0
  F  F15  1  0.355  0.028  0.632  1.0
  F  F16  1  0.673  0.645  0.632  1.0
  F  F17  1  0.972  0.645  0.868  1.0
  F  F18  1  0.673  0.028  0.868  1.0
  F  F19  1  0.972  0.327  0.632  1.0
[/CIF]
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