The compound described by LiFeF4 crystallizes in the orthorhombic Pmn2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), two equivalent F(5), and two equivalent F(8) atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(2) and two equivalent F(8) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(6), and two equivalent F(7) atoms. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one F(4) and two equivalent F(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), one F(5), one F(8), and two equivalent F(10) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-51°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(6), one F(7), and two equivalent F(9) atoms to form FeF6 octahedra that share corners with four equivalent Fe(2)F6 octahedra and  a cornercorner with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-49°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(4) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Li(3) and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Li(4), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(2) atoms. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.500
_cell_length_b   7.620
_cell_length_c   10.344
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.109
_cell_formula_units_Z   8
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  0.254  0.770  1.0
  Li  Li1  1  0.000  0.826  0.775  1.0
  Li  Li2  1  0.000  0.023  0.265  1.0
  Li  Li3  1  0.000  0.566  0.281  1.0
  Li  Li4  1  0.500  0.066  0.719  1.0
  Li  Li5  1  0.500  0.326  0.225  1.0
  Li  Li6  1  0.500  0.523  0.735  1.0
  Li  Li7  1  0.500  0.754  0.230  1.0
  Fe  Fe8  1  0.247  0.496  0.004  1.0
  Fe  Fe9  1  0.250  0.743  0.505  1.0
  Fe  Fe10  1  0.250  0.243  0.495  1.0
  Fe  Fe11  1  0.253  0.996  0.996  1.0
  Fe  Fe12  1  0.747  0.996  0.996  1.0
  Fe  Fe13  1  0.750  0.243  0.495  1.0
  Fe  Fe14  1  0.750  0.743  0.505  1.0
  Fe  Fe15  1  0.753  0.496  0.004  1.0
  F  F16  1  0.000  0.208  0.570  1.0
  F  F17  1  0.000  0.787  0.582  1.0
  F  F18  1  0.000  0.035  0.067  1.0
  F  F19  1  0.000  0.474  0.088  1.0
  F  F20  1  0.167  0.439  0.840  1.0
  F  F21  1  0.176  0.199  0.324  1.0
  F  F22  1  0.163  0.771  0.336  1.0
  F  F23  1  0.169  0.027  0.823  1.0
  F  F24  1  0.190  0.492  0.475  1.0
  F  F25  1  0.191  0.745  0.970  1.0
  F  F26  1  0.309  0.245  0.030  1.0
  F  F27  1  0.310  0.992  0.525  1.0
  F  F28  1  0.331  0.527  0.177  1.0
  F  F29  1  0.337  0.271  0.664  1.0
  F  F30  1  0.324  0.699  0.676  1.0
  F  F31  1  0.333  0.939  0.160  1.0
  F  F32  1  0.500  0.287  0.418  1.0
  F  F33  1  0.500  0.535  0.933  1.0
  F  F34  1  0.500  0.974  0.912  1.0
  F  F35  1  0.500  0.708  0.430  1.0
  F  F36  1  0.667  0.939  0.160  1.0
  F  F37  1  0.676  0.699  0.676  1.0
  F  F38  1  0.663  0.271  0.664  1.0
  F  F39  1  0.669  0.527  0.177  1.0
  F  F40  1  0.690  0.992  0.525  1.0
  F  F41  1  0.691  0.245  0.030  1.0
  F  F42  1  0.809  0.745  0.970  1.0
  F  F43  1  0.810  0.492  0.475  1.0
  F  F44  1  0.831  0.027  0.823  1.0
  F  F45  1  0.837  0.771  0.336  1.0
  F  F46  1  0.824  0.199  0.324  1.0
  F  F47  1  0.833  0.439  0.840  1.0
[/CIF]
.
The compound described by LiFeF4 crystallizes in the orthorhombic Pmn2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), two equivalent F(5), and two equivalent F(8) atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(2) and two equivalent F(8) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(6), and two equivalent F(7) atoms. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one F(4) and two equivalent F(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), one F(5), one F(8), and two equivalent F(10) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-51°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(6), one F(7), and two equivalent F(9) atoms to form FeF6 octahedra that share corners with four equivalent Fe(2)F6 octahedra and  a cornercorner with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-49°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(3) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(4) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Li(3) and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Li(4), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(2) atoms. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.500
_cell_length_b   7.620
_cell_length_c   10.344
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.109
_cell_formula_units_Z   8
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  0.254  0.770  1.0
  Li  Li1  1  0.000  0.826  0.775  1.0
  Li  Li2  1  0.000  0.023  0.265  1.0
  Li  Li3  1  0.000  0.566  0.281  1.0
  Li  Li4  1  0.500  0.066  0.719  1.0
  Li  Li5  1  0.500  0.326  0.225  1.0
  Li  Li6  1  0.500  0.523  0.735  1.0
  Li  Li7  1  0.500  0.754  0.230  1.0
  Fe  Fe8  1  0.247  0.496  0.004  1.0
  Fe  Fe9  1  0.250  0.743  0.505  1.0
  Fe  Fe10  1  0.250  0.243  0.495  1.0
  Fe  Fe11  1  0.253  0.996  0.996  1.0
  Fe  Fe12  1  0.747  0.996  0.996  1.0
  Fe  Fe13  1  0.750  0.243  0.495  1.0
  Fe  Fe14  1  0.750  0.743  0.505  1.0
  Fe  Fe15  1  0.753  0.496  0.004  1.0
  F  F16  1  0.000  0.208  0.570  1.0
  F  F17  1  0.000  0.787  0.582  1.0
  F  F18  1  0.000  0.035  0.067  1.0
  F  F19  1  0.000  0.474  0.088  1.0
  F  F20  1  0.167  0.439  0.840  1.0
  F  F21  1  0.176  0.199  0.324  1.0
  F  F22  1  0.163  0.771  0.336  1.0
  F  F23  1  0.169  0.027  0.823  1.0
  F  F24  1  0.190  0.492  0.475  1.0
  F  F25  1  0.191  0.745  0.970  1.0
  F  F26  1  0.309  0.245  0.030  1.0
  F  F27  1  0.310  0.992  0.525  1.0
  F  F28  1  0.331  0.527  0.177  1.0
  F  F29  1  0.337  0.271  0.664  1.0
  F  F30  1  0.324  0.699  0.676  1.0
  F  F31  1  0.333  0.939  0.160  1.0
  F  F32  1  0.500  0.287  0.418  1.0
  F  F33  1  0.500  0.535  0.933  1.0
  F  F34  1  0.500  0.974  0.912  1.0
  F  F35  1  0.500  0.708  0.430  1.0
  F  F36  1  0.667  0.939  0.160  1.0
  F  F37  1  0.676  0.699  0.676  1.0
  F  F38  1  0.663  0.271  0.664  1.0
  F  F39  1  0.669  0.527  0.177  1.0
  F  F40  1  0.690  0.992  0.525  1.0
  F  F41  1  0.691  0.245  0.030  1.0
  F  F42  1  0.809  0.745  0.970  1.0
  F  F43  1  0.810  0.492  0.475  1.0
  F  F44  1  0.831  0.027  0.823  1.0
  F  F45  1  0.837  0.771  0.336  1.0
  F  F46  1  0.824  0.199  0.324  1.0
  F  F47  1  0.833  0.439  0.840  1.0
[/CIF]
.