The compound described by Li2FeF4 crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent F(1) atoms to form LiF4 tetrahedra that share corners with four equivalent Li(2)F4 tetrahedra and corners with four equivalent Fe(1)F4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent F(1) atoms to form LiF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra and corners with four equivalent Fe(1)F4 tetrahedra. Fe(1) is bonded to four equivalent F(1) atoms to form distorted FeF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra and corners with four equivalent Li(2)F4 tetrahedra. F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.422
_cell_length_b   5.422
_cell_length_c   5.422
_cell_angle_alpha   126.432
_cell_angle_beta   126.432
_cell_angle_gamma   79.179
_symmetry_Int_Tables_number   1
_cell_volume   99.755
_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  0.500  0.500  0.000  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  0.187  0.673  0.076  1.0
  F  F4  1  0.889  0.813  0.486  1.0
  F  F5  1  0.597  0.111  0.924  1.0
  F  F6  1  0.327  0.403  0.514  1.0
[/CIF]
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The compound described by Li2FeF4 crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent F(1) atoms to form LiF4 tetrahedra that share corners with four equivalent Li(2)F4 tetrahedra and corners with four equivalent Fe(1)F4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent F(1) atoms to form LiF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra and corners with four equivalent Fe(1)F4 tetrahedra. Fe(1) is bonded to four equivalent F(1) atoms to form distorted FeF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra and corners with four equivalent Li(2)F4 tetrahedra. F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.422
_cell_length_b   5.422
_cell_length_c   5.422
_cell_angle_alpha   126.432
_cell_angle_beta   126.432
_cell_angle_gamma   79.179
_symmetry_Int_Tables_number   1
_cell_volume   99.755
_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  0.500  0.500  0.000  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  0.187  0.673  0.076  1.0
  F  F4  1  0.889  0.813  0.486  1.0
  F  F5  1  0.597  0.111  0.924  1.0
  F  F6  1  0.327  0.403  0.514  1.0
[/CIF]
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