The material described by LiFeF4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. Fe(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.516
_cell_length_b   7.516
_cell_length_c   7.516
_cell_angle_alpha   114.065
_cell_angle_beta   114.065
_cell_angle_gamma   114.065
_symmetry_Int_Tables_number   1
_cell_volume   256.706
_cell_formula_units_Z   3
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  0.285  0.018  0.285  1.0
  Li  Li1  1  0.285  0.285  0.018  1.0
  Li  Li2  1  0.018  0.285  0.285  1.0
  Fe  Fe3  1  0.926  0.401  0.926  1.0
  Fe  Fe4  1  0.926  0.926  0.401  1.0
  Fe  Fe5  1  0.401  0.926  0.926  1.0
  F  F6  1  0.969  0.169  0.693  1.0
  F  F7  1  0.693  0.169  0.969  1.0
  F  F8  1  0.969  0.693  0.169  1.0
  F  F9  1  0.185  0.597  0.597  1.0
  F  F10  1  0.426  0.176  0.176  1.0
  F  F11  1  0.597  0.597  0.185  1.0
  F  F12  1  0.176  0.176  0.426  1.0
  F  F13  1  0.176  0.426  0.176  1.0
  F  F14  1  0.597  0.185  0.597  1.0
  F  F15  1  0.693  0.969  0.169  1.0
  F  F16  1  0.169  0.693  0.969  1.0
  F  F17  1  0.169  0.969  0.693  1.0
[/CIF]
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The material described by LiFeF4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. Fe(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.516
_cell_length_b   7.516
_cell_length_c   7.516
_cell_angle_alpha   114.065
_cell_angle_beta   114.065
_cell_angle_gamma   114.065
_symmetry_Int_Tables_number   1
_cell_volume   256.706
_cell_formula_units_Z   3
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  0.285  0.018  0.285  1.0
  Li  Li1  1  0.285  0.285  0.018  1.0
  Li  Li2  1  0.018  0.285  0.285  1.0
  Fe  Fe3  1  0.926  0.401  0.926  1.0
  Fe  Fe4  1  0.926  0.926  0.401  1.0
  Fe  Fe5  1  0.401  0.926  0.926  1.0
  F  F6  1  0.969  0.169  0.693  1.0
  F  F7  1  0.693  0.169  0.969  1.0
  F  F8  1  0.969  0.693  0.169  1.0
  F  F9  1  0.185  0.597  0.597  1.0
  F  F10  1  0.426  0.176  0.176  1.0
  F  F11  1  0.597  0.597  0.185  1.0
  F  F12  1  0.176  0.176  0.426  1.0
  F  F13  1  0.176  0.426  0.176  1.0
  F  F14  1  0.597  0.185  0.597  1.0
  F  F15  1  0.693  0.969  0.169  1.0
  F  F16  1  0.169  0.693  0.969  1.0
  F  F17  1  0.169  0.969  0.693  1.0
[/CIF]
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