The structure described by LiFeF4 is Rutile-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.477
_cell_length_b   4.782
_cell_length_c   11.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.512
_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  0.000  0.250  0.058  1.0
  Li  Li1  1  0.000  0.750  0.942  1.0
  Li  Li2  1  0.500  0.250  0.558  1.0
  Li  Li3  1  0.500  0.750  0.442  1.0
  Fe  Fe4  1  0.000  0.250  0.326  1.0
  Fe  Fe5  1  0.000  0.750  0.674  1.0
  Fe  Fe6  1  0.500  0.250  0.826  1.0
  Fe  Fe7  1  0.500  0.750  0.174  1.0
  F  F8  1  0.231  0.424  0.193  1.0
  F  F9  1  0.231  0.924  0.807  1.0
  F  F10  1  0.248  0.918  0.065  1.0
  F  F11  1  0.248  0.418  0.935  1.0
  F  F12  1  0.252  0.918  0.565  1.0
  F  F13  1  0.252  0.418  0.435  1.0
  F  F14  1  0.269  0.924  0.307  1.0
  F  F15  1  0.269  0.424  0.693  1.0
  F  F16  1  0.731  0.076  0.693  1.0
  F  F17  1  0.731  0.576  0.307  1.0
  F  F18  1  0.748  0.082  0.435  1.0
  F  F19  1  0.748  0.582  0.565  1.0
  F  F20  1  0.752  0.582  0.065  1.0
  F  F21  1  0.752  0.082  0.935  1.0
  F  F22  1  0.769  0.076  0.193  1.0
  F  F23  1  0.769  0.576  0.807  1.0
[/CIF]
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The structure described by LiFeF4 is Rutile-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.477
_cell_length_b   4.782
_cell_length_c   11.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.512
_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  0.000  0.250  0.058  1.0
  Li  Li1  1  0.000  0.750  0.942  1.0
  Li  Li2  1  0.500  0.250  0.558  1.0
  Li  Li3  1  0.500  0.750  0.442  1.0
  Fe  Fe4  1  0.000  0.250  0.326  1.0
  Fe  Fe5  1  0.000  0.750  0.674  1.0
  Fe  Fe6  1  0.500  0.250  0.826  1.0
  Fe  Fe7  1  0.500  0.750  0.174  1.0
  F  F8  1  0.231  0.424  0.193  1.0
  F  F9  1  0.231  0.924  0.807  1.0
  F  F10  1  0.248  0.918  0.065  1.0
  F  F11  1  0.248  0.418  0.935  1.0
  F  F12  1  0.252  0.918  0.565  1.0
  F  F13  1  0.252  0.418  0.435  1.0
  F  F14  1  0.269  0.924  0.307  1.0
  F  F15  1  0.269  0.424  0.693  1.0
  F  F16  1  0.731  0.076  0.693  1.0
  F  F17  1  0.731  0.576  0.307  1.0
  F  F18  1  0.748  0.082  0.435  1.0
  F  F19  1  0.748  0.582  0.565  1.0
  F  F20  1  0.752  0.582  0.065  1.0
  F  F21  1  0.752  0.082  0.935  1.0
  F  F22  1  0.769  0.076  0.193  1.0
  F  F23  1  0.769  0.576  0.807  1.0
[/CIF]
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