The compound described by Li2FeF4 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded to four equivalent Li(1) and one Fe(1) atom to form a mixture of corner and edge-sharing FLi4Fe square pyramids. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   5.363
_cell_length_c   5.363
_cell_angle_alpha   134.725
_cell_angle_beta   134.725
_cell_angle_gamma   65.958
_symmetry_Int_Tables_number   1
_cell_volume   76.694
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.764  0.764  0.000  1.0
  F  F4  1  0.236  0.236  0.000  1.0
  F  F5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.000  0.500  0.500  1.0
[/CIF]
.
The compound described by Li2FeF4 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded to four equivalent Li(1) and one Fe(1) atom to form a mixture of corner and edge-sharing FLi4Fe square pyramids. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   5.363
_cell_length_c   5.363
_cell_angle_alpha   134.725
_cell_angle_beta   134.725
_cell_angle_gamma   65.958
_symmetry_Int_Tables_number   1
_cell_volume   76.694
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.764  0.764  0.000  1.0
  F  F4  1  0.236  0.236  0.000  1.0
  F  F5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.000  0.500  0.500  1.0
[/CIF]
.