The crystal structure described by Li2FeF4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. There are two inequivalent Li sites. In the first Li site, 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 Li(2)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent Fe(1)F6 octahedra. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.882
_cell_length_c   8.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   282.966
_cell_formula_units_Z   4
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  0.274  0.274  0.375  1.0
  Li  Li1  1  0.274  0.726  0.125  1.0
  Li  Li2  1  0.256  0.500  0.750  1.0
  Li  Li3  1  0.500  0.256  0.000  1.0
  Li  Li4  1  0.500  0.744  0.500  1.0
  Li  Li5  1  0.744  0.500  0.250  1.0
  Li  Li6  1  0.726  0.274  0.625  1.0
  Li  Li7  1  0.726  0.726  0.875  1.0
  Fe  Fe8  1  0.000  0.230  0.000  1.0
  Fe  Fe9  1  0.000  0.770  0.500  1.0
  Fe  Fe10  1  0.230  0.000  0.750  1.0
  Fe  Fe11  1  0.770  0.000  0.250  1.0
  F  F12  1  0.999  0.258  0.742  1.0
  F  F13  1  0.999  0.742  0.758  1.0
  F  F14  1  0.258  0.999  0.008  1.0
  F  F15  1  0.258  0.001  0.492  1.0
  F  F16  1  0.249  0.468  0.993  1.0
  F  F17  1  0.249  0.532  0.507  1.0
  F  F18  1  0.468  0.249  0.757  1.0
  F  F19  1  0.468  0.751  0.743  1.0
  F  F20  1  0.532  0.249  0.243  1.0
  F  F21  1  0.532  0.751  0.257  1.0
  F  F22  1  0.751  0.532  0.493  1.0
  F  F23  1  0.751  0.468  0.007  1.0
  F  F24  1  0.742  0.001  0.508  1.0
  F  F25  1  0.742  0.999  0.992  1.0
  F  F26  1  0.001  0.258  0.258  1.0
  F  F27  1  0.001  0.742  0.242  1.0
[/CIF]
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The crystal structure described by Li2FeF4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. There are two inequivalent Li sites. In the first Li site, 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 Li(2)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent Fe(1)F6 octahedra. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.882
_cell_length_c   8.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   282.966
_cell_formula_units_Z   4
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  0.274  0.274  0.375  1.0
  Li  Li1  1  0.274  0.726  0.125  1.0
  Li  Li2  1  0.256  0.500  0.750  1.0
  Li  Li3  1  0.500  0.256  0.000  1.0
  Li  Li4  1  0.500  0.744  0.500  1.0
  Li  Li5  1  0.744  0.500  0.250  1.0
  Li  Li6  1  0.726  0.274  0.625  1.0
  Li  Li7  1  0.726  0.726  0.875  1.0
  Fe  Fe8  1  0.000  0.230  0.000  1.0
  Fe  Fe9  1  0.000  0.770  0.500  1.0
  Fe  Fe10  1  0.230  0.000  0.750  1.0
  Fe  Fe11  1  0.770  0.000  0.250  1.0
  F  F12  1  0.999  0.258  0.742  1.0
  F  F13  1  0.999  0.742  0.758  1.0
  F  F14  1  0.258  0.999  0.008  1.0
  F  F15  1  0.258  0.001  0.492  1.0
  F  F16  1  0.249  0.468  0.993  1.0
  F  F17  1  0.249  0.532  0.507  1.0
  F  F18  1  0.468  0.249  0.757  1.0
  F  F19  1  0.468  0.751  0.743  1.0
  F  F20  1  0.532  0.249  0.243  1.0
  F  F21  1  0.532  0.751  0.257  1.0
  F  F22  1  0.751  0.532  0.493  1.0
  F  F23  1  0.751  0.468  0.007  1.0
  F  F24  1  0.742  0.001  0.508  1.0
  F  F25  1  0.742  0.999  0.992  1.0
  F  F26  1  0.001  0.258  0.258  1.0
  F  F27  1  0.001  0.742  0.242  1.0
[/CIF]
.