The material structure described by Li2FeF4 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-79°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with twelve equivalent Li(1)F4 tetrahedra and edges with two equivalent Fe(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.137
_cell_length_b   5.194
_cell_length_c   10.717
_cell_angle_alpha   65.812
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.307
_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  0.111  0.825  0.933  1.0
  Li  Li1  1  0.111  0.175  0.567  1.0
  Li  Li2  1  0.889  0.175  0.067  1.0
  Li  Li3  1  0.889  0.825  0.433  1.0
  Fe  Fe4  1  0.403  0.500  0.250  1.0
  Fe  Fe5  1  0.597  0.500  0.750  1.0
  F  F6  1  0.617  0.714  0.869  1.0
  F  F7  1  0.903  0.233  0.379  1.0
  F  F8  1  0.617  0.286  0.631  1.0
  F  F9  1  0.097  0.233  0.879  1.0
  F  F10  1  0.903  0.767  0.121  1.0
  F  F11  1  0.383  0.714  0.369  1.0
  F  F12  1  0.097  0.767  0.621  1.0
  F  F13  1  0.383  0.286  0.131  1.0
[/CIF]
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The material structure described by Li2FeF4 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-79°. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with twelve equivalent Li(1)F4 tetrahedra and edges with two equivalent Fe(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.137
_cell_length_b   5.194
_cell_length_c   10.717
_cell_angle_alpha   65.812
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.307
_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  0.111  0.825  0.933  1.0
  Li  Li1  1  0.111  0.175  0.567  1.0
  Li  Li2  1  0.889  0.175  0.067  1.0
  Li  Li3  1  0.889  0.825  0.433  1.0
  Fe  Fe4  1  0.403  0.500  0.250  1.0
  Fe  Fe5  1  0.597  0.500  0.750  1.0
  F  F6  1  0.617  0.714  0.869  1.0
  F  F7  1  0.903  0.233  0.379  1.0
  F  F8  1  0.617  0.286  0.631  1.0
  F  F9  1  0.097  0.233  0.879  1.0
  F  F10  1  0.903  0.767  0.121  1.0
  F  F11  1  0.383  0.714  0.369  1.0
  F  F12  1  0.097  0.767  0.621  1.0
  F  F13  1  0.383  0.286  0.131  1.0
[/CIF]
.