The structure described by Li2FeF4 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted 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 card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.146
_cell_length_b   5.047
_cell_length_c   9.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.614
_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  0.500  0.028  0.705  1.0
  Li  Li1  1  0.500  0.472  0.205  1.0
  Li  Li2  1  0.500  0.528  0.795  1.0
  Li  Li3  1  0.500  0.972  0.295  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.000  0.257  0.158  1.0
  F  F7  1  0.500  0.299  0.394  1.0
  F  F8  1  0.500  0.201  0.894  1.0
  F  F9  1  0.000  0.243  0.658  1.0
  F  F10  1  0.000  0.757  0.342  1.0
  F  F11  1  0.500  0.799  0.106  1.0
  F  F12  1  0.500  0.701  0.606  1.0
  F  F13  1  0.000  0.743  0.842  1.0
[/CIF]
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The structure described by Li2FeF4 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted 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 card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.146
_cell_length_b   5.047
_cell_length_c   9.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.614
_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  0.500  0.028  0.705  1.0
  Li  Li1  1  0.500  0.472  0.205  1.0
  Li  Li2  1  0.500  0.528  0.795  1.0
  Li  Li3  1  0.500  0.972  0.295  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.000  0.257  0.158  1.0
  F  F7  1  0.500  0.299  0.394  1.0
  F  F8  1  0.500  0.201  0.894  1.0
  F  F9  1  0.000  0.243  0.658  1.0
  F  F10  1  0.000  0.757  0.342  1.0
  F  F11  1  0.500  0.799  0.106  1.0
  F  F12  1  0.500  0.701  0.606  1.0
  F  F13  1  0.000  0.743  0.842  1.0
[/CIF]
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