The structure described by LiFeF3 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(4), and one F(6) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(1)F7 pentagonal bipyramids,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. In the second Li site, Li(2) is bonded to one F(3), one F(4), one F(5), and one F(9) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra,  a cornercorner with one Fe(1)F7 pentagonal bipyramid,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, and  an edgeedge with one Fe(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-61°. In the third Li site, Li(3) is bonded to one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra,  a cornercorner with one Fe(1)F7 pentagonal bipyramid,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, and  an edgeedge with one Fe(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 34-62°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(5), two equivalent F(3), and two equivalent F(7) atoms to form distorted FeF7 pentagonal bipyramids that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, corners with two equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(2)F6 octahedra, edges with two equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(1)F7 pentagonal bipyramids,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(3)F4 tetrahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(8), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Li(3)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, edges with two equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(1)F7 pentagonal bipyramids, and  an edgeedge with one Li(1)F4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one F(1), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, edges with two equivalent Fe(2)F6 octahedra, edges with two equivalent Fe(1)F7 pentagonal bipyramids, and  an edgeedge with one Li(1)F4 trigonal pyramid. There are nine inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded to one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Fe(3) atom. In the seventh F site, F(7) is bonded to one Li(3), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.021
_cell_length_b   7.237
_cell_length_c   7.875
_cell_angle_alpha   94.447
_cell_angle_beta   102.938
_cell_angle_gamma   90.094
_symmetry_Int_Tables_number   1
_cell_volume   388.707
_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  0.266  0.454  0.082  1.0
  Li  Li1  1  0.594  0.242  0.331  1.0
  Li  Li2  1  0.074  0.245  0.337  1.0
  Li  Li3  1  0.926  0.755  0.663  1.0
  Li  Li4  1  0.406  0.758  0.669  1.0
  Li  Li5  1  0.734  0.546  0.918  1.0
  Fe  Fe6  1  0.761  0.040  0.037  1.0
  Fe  Fe7  1  0.239  0.960  0.963  1.0
  Fe  Fe8  1  0.563  0.740  0.264  1.0
  Fe  Fe9  1  0.075  0.746  0.274  1.0
  Fe  Fe10  1  0.925  0.254  0.726  1.0
  Fe  Fe11  1  0.437  0.260  0.736  1.0
  F  F12  1  0.778  0.752  0.083  1.0
  F  F13  1  0.268  0.709  0.077  1.0
  F  F14  1  0.501  0.004  0.175  1.0
  F  F15  1  0.520  0.465  0.231  1.0
  F  F16  1  0.819  0.188  0.270  1.0
  F  F17  1  0.100  0.471  0.243  1.0
  F  F18  1  0.094  0.007  0.177  1.0
  F  F19  1  0.850  0.770  0.421  1.0
  F  F20  1  0.366  0.778  0.430  1.0
  F  F21  1  0.634  0.222  0.570  1.0
  F  F22  1  0.150  0.230  0.579  1.0
  F  F23  1  0.906  0.993  0.823  1.0
  F  F24  1  0.900  0.529  0.757  1.0
  F  F25  1  0.181  0.812  0.730  1.0
  F  F26  1  0.480  0.535  0.769  1.0
  F  F27  1  0.499  0.996  0.825  1.0
  F  F28  1  0.732  0.291  0.923  1.0
  F  F29  1  0.222  0.248  0.917  1.0
[/CIF]
.
The structure described by LiFeF3 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(4), and one F(6) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(1)F7 pentagonal bipyramids,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. In the second Li site, Li(2) is bonded to one F(3), one F(4), one F(5), and one F(9) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra,  a cornercorner with one Fe(1)F7 pentagonal bipyramid,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, and  an edgeedge with one Fe(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-61°. In the third Li site, Li(3) is bonded to one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra,  a cornercorner with one Fe(1)F7 pentagonal bipyramid,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, and  an edgeedge with one Fe(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 34-62°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(5), two equivalent F(3), and two equivalent F(7) atoms to form distorted FeF7 pentagonal bipyramids that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, corners with two equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(2)F6 octahedra, edges with two equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(1)F7 pentagonal bipyramids,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(3)F4 tetrahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(8), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Li(3)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, edges with two equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(1)F7 pentagonal bipyramids, and  an edgeedge with one Li(1)F4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one F(1), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form distorted FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, edges with two equivalent Fe(2)F6 octahedra, edges with two equivalent Fe(1)F7 pentagonal bipyramids, and  an edgeedge with one Li(1)F4 trigonal pyramid. There are nine inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded to one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Fe(3) atom. In the seventh F site, F(7) is bonded to one Li(3), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.021
_cell_length_b   7.237
_cell_length_c   7.875
_cell_angle_alpha   94.447
_cell_angle_beta   102.938
_cell_angle_gamma   90.094
_symmetry_Int_Tables_number   1
_cell_volume   388.707
_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  0.266  0.454  0.082  1.0
  Li  Li1  1  0.594  0.242  0.331  1.0
  Li  Li2  1  0.074  0.245  0.337  1.0
  Li  Li3  1  0.926  0.755  0.663  1.0
  Li  Li4  1  0.406  0.758  0.669  1.0
  Li  Li5  1  0.734  0.546  0.918  1.0
  Fe  Fe6  1  0.761  0.040  0.037  1.0
  Fe  Fe7  1  0.239  0.960  0.963  1.0
  Fe  Fe8  1  0.563  0.740  0.264  1.0
  Fe  Fe9  1  0.075  0.746  0.274  1.0
  Fe  Fe10  1  0.925  0.254  0.726  1.0
  Fe  Fe11  1  0.437  0.260  0.736  1.0
  F  F12  1  0.778  0.752  0.083  1.0
  F  F13  1  0.268  0.709  0.077  1.0
  F  F14  1  0.501  0.004  0.175  1.0
  F  F15  1  0.520  0.465  0.231  1.0
  F  F16  1  0.819  0.188  0.270  1.0
  F  F17  1  0.100  0.471  0.243  1.0
  F  F18  1  0.094  0.007  0.177  1.0
  F  F19  1  0.850  0.770  0.421  1.0
  F  F20  1  0.366  0.778  0.430  1.0
  F  F21  1  0.634  0.222  0.570  1.0
  F  F22  1  0.150  0.230  0.579  1.0
  F  F23  1  0.906  0.993  0.823  1.0
  F  F24  1  0.900  0.529  0.757  1.0
  F  F25  1  0.181  0.812  0.730  1.0
  F  F26  1  0.480  0.535  0.769  1.0
  F  F27  1  0.499  0.996  0.825  1.0
  F  F28  1  0.732  0.291  0.923  1.0
  F  F29  1  0.222  0.248  0.917  1.0
[/CIF]
.