The material structure described by LiFeF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(7), and two equivalent F(8) atoms to form LiF6 octahedra that share corners with two equivalent Fe(1)F4 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(3)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one F(3), one F(5), one F(6), one F(7), and one F(9) atom to form LiF5 trigonal bipyramids that share  a cornercorner with one Fe(3)F4 tetrahedra, corners with two equivalent Fe(1)F4 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Li(3)F6 octahedra. In the third Li site, Li(3) is bonded to one F(10), one F(11), one F(12), one F(4), one F(6), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Fe(1)F4 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with three equivalent Fe(3)F4 tetrahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(4), and one F(5) atom to form FeF4 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, and corners with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-56°. In the second Fe site, Fe(2) is bonded to one F(1), one F(12), one F(6), and one F(7) atom to form FeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(3)F6 octahedra, and corners with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-59°. In the third Fe site, Fe(3) is bonded to one F(10), one F(11), one F(8), and one F(9) atom to form FeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and  a cornercorner with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-61°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a 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), one Li(2), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(3) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(3) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Fe(3) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one Fe(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(3) and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.989
_cell_length_b   8.446
_cell_length_c   9.765
_cell_angle_alpha   96.772
_cell_angle_beta   107.234
_cell_angle_gamma   101.375
_symmetry_Int_Tables_number   1
_cell_volume   530.069
_cell_formula_units_Z   6
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  0.039  0.192  0.992  1.0
  Li  Li1  1  0.532  0.614  0.781  1.0
  Li  Li2  1  0.249  0.803  0.589  1.0
  Li  Li3  1  0.751  0.197  0.411  1.0
  Li  Li4  1  0.468  0.386  0.219  1.0
  Li  Li5  1  0.961  0.808  0.008  1.0
  Fe  Fe6  1  0.476  0.203  0.875  1.0
  Fe  Fe7  1  0.994  0.504  0.742  1.0
  Fe  Fe8  1  0.803  0.901  0.657  1.0
  Fe  Fe9  1  0.197  0.099  0.343  1.0
  Fe  Fe10  1  0.006  0.496  0.258  1.0
  Fe  Fe11  1  0.524  0.797  0.125  1.0
  F  F12  1  0.052  0.351  0.856  1.0
  F  F13  1  0.744  0.194  0.963  1.0
  F  F14  1  0.636  0.766  0.975  1.0
  F  F15  1  0.336  0.013  0.742  1.0
  F  F16  1  0.481  0.383  0.784  1.0
  F  F17  1  0.243  0.633  0.743  1.0
  F  F18  1  0.850  0.636  0.819  1.0
  F  F19  1  0.958  0.980  0.853  1.0
  F  F20  1  0.551  0.768  0.648  1.0
  F  F21  1  0.740  0.073  0.571  1.0
  F  F22  1  0.056  0.211  0.436  1.0
  F  F23  1  0.823  0.404  0.559  1.0
  F  F24  1  0.177  0.596  0.441  1.0
  F  F25  1  0.944  0.789  0.564  1.0
  F  F26  1  0.260  0.927  0.429  1.0
  F  F27  1  0.449  0.232  0.352  1.0
  F  F28  1  0.042  0.020  0.147  1.0
  F  F29  1  0.150  0.364  0.181  1.0
  F  F30  1  0.757  0.367  0.257  1.0
  F  F31  1  0.519  0.617  0.216  1.0
  F  F32  1  0.664  0.987  0.258  1.0
  F  F33  1  0.364  0.234  0.025  1.0
  F  F34  1  0.256  0.806  0.037  1.0
  F  F35  1  0.948  0.649  0.144  1.0
[/CIF]
.
The material structure described by LiFeF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(7), and two equivalent F(8) atoms to form LiF6 octahedra that share corners with two equivalent Fe(1)F4 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(3)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one F(3), one F(5), one F(6), one F(7), and one F(9) atom to form LiF5 trigonal bipyramids that share  a cornercorner with one Fe(3)F4 tetrahedra, corners with two equivalent Fe(1)F4 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Li(3)F6 octahedra. In the third Li site, Li(3) is bonded to one F(10), one F(11), one F(12), one F(4), one F(6), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Fe(1)F4 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with three equivalent Fe(3)F4 tetrahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(4), and one F(5) atom to form FeF4 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, and corners with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-56°. In the second Fe site, Fe(2) is bonded to one F(1), one F(12), one F(6), and one F(7) atom to form FeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(3)F6 octahedra, and corners with two equivalent Li(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-59°. In the third Fe site, Fe(3) is bonded to one F(10), one F(11), one F(8), and one F(9) atom to form FeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and  a cornercorner with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-61°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a 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), one Li(2), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(3) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(3) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Fe(3) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one Fe(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(3) and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.989
_cell_length_b   8.446
_cell_length_c   9.765
_cell_angle_alpha   96.772
_cell_angle_beta   107.234
_cell_angle_gamma   101.375
_symmetry_Int_Tables_number   1
_cell_volume   530.069
_cell_formula_units_Z   6
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  0.039  0.192  0.992  1.0
  Li  Li1  1  0.532  0.614  0.781  1.0
  Li  Li2  1  0.249  0.803  0.589  1.0
  Li  Li3  1  0.751  0.197  0.411  1.0
  Li  Li4  1  0.468  0.386  0.219  1.0
  Li  Li5  1  0.961  0.808  0.008  1.0
  Fe  Fe6  1  0.476  0.203  0.875  1.0
  Fe  Fe7  1  0.994  0.504  0.742  1.0
  Fe  Fe8  1  0.803  0.901  0.657  1.0
  Fe  Fe9  1  0.197  0.099  0.343  1.0
  Fe  Fe10  1  0.006  0.496  0.258  1.0
  Fe  Fe11  1  0.524  0.797  0.125  1.0
  F  F12  1  0.052  0.351  0.856  1.0
  F  F13  1  0.744  0.194  0.963  1.0
  F  F14  1  0.636  0.766  0.975  1.0
  F  F15  1  0.336  0.013  0.742  1.0
  F  F16  1  0.481  0.383  0.784  1.0
  F  F17  1  0.243  0.633  0.743  1.0
  F  F18  1  0.850  0.636  0.819  1.0
  F  F19  1  0.958  0.980  0.853  1.0
  F  F20  1  0.551  0.768  0.648  1.0
  F  F21  1  0.740  0.073  0.571  1.0
  F  F22  1  0.056  0.211  0.436  1.0
  F  F23  1  0.823  0.404  0.559  1.0
  F  F24  1  0.177  0.596  0.441  1.0
  F  F25  1  0.944  0.789  0.564  1.0
  F  F26  1  0.260  0.927  0.429  1.0
  F  F27  1  0.449  0.232  0.352  1.0
  F  F28  1  0.042  0.020  0.147  1.0
  F  F29  1  0.150  0.364  0.181  1.0
  F  F30  1  0.757  0.367  0.257  1.0
  F  F31  1  0.519  0.617  0.216  1.0
  F  F32  1  0.664  0.987  0.258  1.0
  F  F33  1  0.364  0.234  0.025  1.0
  F  F34  1  0.256  0.806  0.037  1.0
  F  F35  1  0.948  0.649  0.144  1.0
[/CIF]
.