The structure described by LiFeF4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 32-62°. Fe(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.951
_cell_length_b   5.694
_cell_length_c   11.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.439
_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  0.402  0.250  0.072  1.0
  Li  Li1  1  0.902  0.750  0.428  1.0
  Li  Li2  1  0.098  0.250  0.572  1.0
  Li  Li3  1  0.598  0.750  0.928  1.0
  Fe  Fe4  1  0.457  0.750  0.243  1.0
  Fe  Fe5  1  0.957  0.250  0.257  1.0
  Fe  Fe6  1  0.043  0.750  0.743  1.0
  Fe  Fe7  1  0.543  0.250  0.757  1.0
  F  F8  1  0.630  0.750  0.092  1.0
  F  F9  1  0.765  0.250  0.113  1.0
  F  F10  1  0.230  0.020  0.184  1.0
  F  F11  1  0.230  0.480  0.184  1.0
  F  F12  1  0.730  0.980  0.316  1.0
  F  F13  1  0.730  0.520  0.316  1.0
  F  F14  1  0.265  0.750  0.387  1.0
  F  F15  1  0.130  0.250  0.408  1.0
  F  F16  1  0.870  0.750  0.592  1.0
  F  F17  1  0.735  0.250  0.613  1.0
  F  F18  1  0.270  0.020  0.684  1.0
  F  F19  1  0.270  0.480  0.684  1.0
  F  F20  1  0.770  0.520  0.816  1.0
  F  F21  1  0.770  0.980  0.816  1.0
  F  F22  1  0.235  0.750  0.887  1.0
  F  F23  1  0.370  0.250  0.908  1.0
[/CIF]
.
The structure described by LiFeF4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 32-62°. Fe(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.951
_cell_length_b   5.694
_cell_length_c   11.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.439
_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  0.402  0.250  0.072  1.0
  Li  Li1  1  0.902  0.750  0.428  1.0
  Li  Li2  1  0.098  0.250  0.572  1.0
  Li  Li3  1  0.598  0.750  0.928  1.0
  Fe  Fe4  1  0.457  0.750  0.243  1.0
  Fe  Fe5  1  0.957  0.250  0.257  1.0
  Fe  Fe6  1  0.043  0.750  0.743  1.0
  Fe  Fe7  1  0.543  0.250  0.757  1.0
  F  F8  1  0.630  0.750  0.092  1.0
  F  F9  1  0.765  0.250  0.113  1.0
  F  F10  1  0.230  0.020  0.184  1.0
  F  F11  1  0.230  0.480  0.184  1.0
  F  F12  1  0.730  0.980  0.316  1.0
  F  F13  1  0.730  0.520  0.316  1.0
  F  F14  1  0.265  0.750  0.387  1.0
  F  F15  1  0.130  0.250  0.408  1.0
  F  F16  1  0.870  0.750  0.592  1.0
  F  F17  1  0.735  0.250  0.613  1.0
  F  F18  1  0.270  0.020  0.684  1.0
  F  F19  1  0.270  0.480  0.684  1.0
  F  F20  1  0.770  0.520  0.816  1.0
  F  F21  1  0.770  0.980  0.816  1.0
  F  F22  1  0.235  0.750  0.887  1.0
  F  F23  1  0.370  0.250  0.908  1.0
[/CIF]
.