The compound described by Li3FeF6 is Corundum-derived 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 to six equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.134
_cell_length_c   9.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.488
_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  0.667  0.333  0.463  1.0
  Li  Li1  1  0.667  0.333  0.750  1.0
  Li  Li2  1  0.333  0.667  0.250  1.0
  Li  Li3  1  0.333  0.667  0.537  1.0
  Li  Li4  1  0.333  0.667  0.963  1.0
  Li  Li5  1  0.667  0.333  0.037  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.309  0.971  0.390  1.0
  F  F9  1  0.338  0.029  0.890  1.0
  F  F10  1  0.338  0.309  0.610  1.0
  F  F11  1  0.309  0.338  0.110  1.0
  F  F12  1  0.691  0.029  0.610  1.0
  F  F13  1  0.662  0.971  0.110  1.0
  F  F14  1  0.971  0.309  0.890  1.0
  F  F15  1  0.029  0.338  0.390  1.0
  F  F16  1  0.691  0.662  0.890  1.0
  F  F17  1  0.662  0.691  0.390  1.0
  F  F18  1  0.029  0.691  0.110  1.0
  F  F19  1  0.971  0.662  0.610  1.0
[/CIF]
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The compound described by Li3FeF6 is Corundum-derived 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 to six equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.134
_cell_length_c   9.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.488
_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  0.667  0.333  0.463  1.0
  Li  Li1  1  0.667  0.333  0.750  1.0
  Li  Li2  1  0.333  0.667  0.250  1.0
  Li  Li3  1  0.333  0.667  0.537  1.0
  Li  Li4  1  0.333  0.667  0.963  1.0
  Li  Li5  1  0.667  0.333  0.037  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.309  0.971  0.390  1.0
  F  F9  1  0.338  0.029  0.890  1.0
  F  F10  1  0.338  0.309  0.610  1.0
  F  F11  1  0.309  0.338  0.110  1.0
  F  F12  1  0.691  0.029  0.610  1.0
  F  F13  1  0.662  0.971  0.110  1.0
  F  F14  1  0.971  0.309  0.890  1.0
  F  F15  1  0.029  0.338  0.390  1.0
  F  F16  1  0.691  0.662  0.890  1.0
  F  F17  1  0.662  0.691  0.390  1.0
  F  F18  1  0.029  0.691  0.110  1.0
  F  F19  1  0.971  0.662  0.610  1.0
[/CIF]
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