The material described by Li2FeF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(2) and three equivalent F(1) atoms to form distorted LiF5 square pyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with three equivalent Li(1)F5 square pyramids, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. 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, corners with eight equivalent Li(1)F5 square pyramids, and faces with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   5.784
_cell_length_c   5.847
_cell_angle_alpha   72.775
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   157.385
_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  0.730  0.399  0.436  1.0
  Li  Li1  1  0.230  0.101  0.564  1.0
  Li  Li2  1  0.770  0.899  0.436  1.0
  Li  Li3  1  0.270  0.601  0.564  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.821  0.094  0.647  1.0
  F  F7  1  0.757  0.707  0.159  1.0
  F  F8  1  0.321  0.406  0.353  1.0
  F  F9  1  0.257  0.793  0.841  1.0
  F  F10  1  0.743  0.207  0.159  1.0
  F  F11  1  0.679  0.594  0.647  1.0
  F  F12  1  0.243  0.293  0.841  1.0
  F  F13  1  0.179  0.906  0.353  1.0
[/CIF]
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The material described by Li2FeF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(2) and three equivalent F(1) atoms to form distorted LiF5 square pyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with three equivalent Li(1)F5 square pyramids, and  a faceface with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. 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, corners with eight equivalent Li(1)F5 square pyramids, and faces with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   5.784
_cell_length_c   5.847
_cell_angle_alpha   72.775
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   157.385
_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  0.730  0.399  0.436  1.0
  Li  Li1  1  0.230  0.101  0.564  1.0
  Li  Li2  1  0.770  0.899  0.436  1.0
  Li  Li3  1  0.270  0.601  0.564  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.821  0.094  0.647  1.0
  F  F7  1  0.757  0.707  0.159  1.0
  F  F8  1  0.321  0.406  0.353  1.0
  F  F9  1  0.257  0.793  0.841  1.0
  F  F10  1  0.743  0.207  0.159  1.0
  F  F11  1  0.679  0.594  0.647  1.0
  F  F12  1  0.243  0.293  0.841  1.0
  F  F13  1  0.179  0.906  0.353  1.0
[/CIF]
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