The crystal structure described by LiFeF3 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(10), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F6 octahedra and  a cornercorner with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-71°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(10), one F(12), one F(13), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one F(14), one F(15), one F(5), and one F(7) atom. In the fifth Li site, Li(5) is bonded to one F(11), one F(13), one F(15), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra and  a cornercorner with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(14), one F(2), one F(7), one F(9), and two equivalent F(1) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(13), one F(3), one F(7), and one F(8) atom. In the third Fe site, Fe(3) is bonded to one F(2), one F(4), one F(8), one F(9), and two equivalent F(12) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one F(12), one F(14), one F(15), one F(4), one F(6), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one F(1), one F(11), one F(14), one F(5), one F(6), and one F(7) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(5), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded to one Li(5), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(5), one Fe(2), and one Fe(5) atom. In the twelfth F site, F(12) is bonded to one Li(3), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one Fe(2) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(5), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.967
_cell_length_b   7.915
_cell_length_c   12.149
_cell_angle_alpha   106.148
_cell_angle_beta   94.385
_cell_angle_gamma   90.633
_symmetry_Int_Tables_number   1
_cell_volume   641.296
_cell_formula_units_Z   10
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  0.846  0.910  0.346  1.0
  Li  Li1  1  0.742  0.732  0.086  1.0
  Li  Li2  1  0.372  0.740  0.529  1.0
  Li  Li3  1  0.494  0.805  0.860  1.0
  Li  Li4  1  0.302  0.540  0.258  1.0
  Li  Li5  1  0.698  0.460  0.742  1.0
  Li  Li6  1  0.506  0.195  0.140  1.0
  Li  Li7  1  0.628  0.260  0.471  1.0
  Li  Li8  1  0.258  0.268  0.914  1.0
  Li  Li9  1  0.154  0.090  0.654  1.0
  Fe  Fe10  1  0.957  0.902  0.845  1.0
  Fe  Fe11  1  0.430  0.929  0.325  1.0
  Fe  Fe12  1  0.883  0.692  0.560  1.0
  Fe  Fe13  1  0.810  0.476  0.267  1.0
  Fe  Fe14  1  0.242  0.726  0.025  1.0
  Fe  Fe15  1  0.758  0.274  0.975  1.0
  Fe  Fe16  1  0.190  0.524  0.733  1.0
  Fe  Fe17  1  0.117  0.308  0.440  1.0
  Fe  Fe18  1  0.570  0.071  0.675  1.0
  Fe  Fe19  1  0.043  0.098  0.155  1.0
  F  F20  1  0.967  0.843  0.030  1.0
  F  F21  1  0.976  0.931  0.681  1.0
  F  F22  1  0.658  0.860  0.222  1.0
  F  F23  1  0.899  0.706  0.391  1.0
  F  F24  1  0.517  0.727  0.993  1.0
  F  F25  1  0.832  0.511  0.102  1.0
  F  F26  1  0.684  0.966  0.849  1.0
  F  F27  1  0.627  0.790  0.605  1.0
  F  F28  1  0.909  0.619  0.730  1.0
  F  F29  1  0.327  0.975  0.560  1.0
  F  F30  1  0.234  0.719  0.187  1.0
  F  F31  1  0.835  0.411  0.443  1.0
  F  F32  1  0.402  0.715  0.380  1.0
  F  F33  1  0.782  0.189  0.136  1.0
  F  F34  1  0.535  0.417  0.246  1.0
  F  F35  1  0.465  0.583  0.754  1.0
  F  F36  1  0.218  0.811  0.864  1.0
  F  F37  1  0.598  0.285  0.620  1.0
  F  F38  1  0.165  0.589  0.557  1.0
  F  F39  1  0.766  0.281  0.813  1.0
  F  F40  1  0.673  0.025  0.440  1.0
  F  F41  1  0.091  0.381  0.270  1.0
  F  F42  1  0.373  0.210  0.395  1.0
  F  F43  1  0.316  0.034  0.151  1.0
  F  F44  1  0.168  0.489  0.898  1.0
  F  F45  1  0.483  0.273  0.007  1.0
  F  F46  1  0.101  0.294  0.609  1.0
  F  F47  1  0.342  0.140  0.778  1.0
  F  F48  1  0.024  0.069  0.319  1.0
  F  F49  1  0.033  0.157  0.970  1.0
[/CIF]
.
The crystal structure described by LiFeF3 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(10), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F6 octahedra and  a cornercorner with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-71°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(10), one F(12), one F(13), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one F(14), one F(15), one F(5), and one F(7) atom. In the fifth Li site, Li(5) is bonded to one F(11), one F(13), one F(15), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra and  a cornercorner with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(14), one F(2), one F(7), one F(9), and two equivalent F(1) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(13), one F(3), one F(7), and one F(8) atom. In the third Fe site, Fe(3) is bonded to one F(2), one F(4), one F(8), one F(9), and two equivalent F(12) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one F(12), one F(14), one F(15), one F(4), one F(6), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one F(1), one F(11), one F(14), one F(5), one F(6), and one F(7) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(5), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded to one Li(5), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(5), one Fe(2), and one Fe(5) atom. In the twelfth F site, F(12) is bonded to one Li(3), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one Fe(2) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(5), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.967
_cell_length_b   7.915
_cell_length_c   12.149
_cell_angle_alpha   106.148
_cell_angle_beta   94.385
_cell_angle_gamma   90.633
_symmetry_Int_Tables_number   1
_cell_volume   641.296
_cell_formula_units_Z   10
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  0.846  0.910  0.346  1.0
  Li  Li1  1  0.742  0.732  0.086  1.0
  Li  Li2  1  0.372  0.740  0.529  1.0
  Li  Li3  1  0.494  0.805  0.860  1.0
  Li  Li4  1  0.302  0.540  0.258  1.0
  Li  Li5  1  0.698  0.460  0.742  1.0
  Li  Li6  1  0.506  0.195  0.140  1.0
  Li  Li7  1  0.628  0.260  0.471  1.0
  Li  Li8  1  0.258  0.268  0.914  1.0
  Li  Li9  1  0.154  0.090  0.654  1.0
  Fe  Fe10  1  0.957  0.902  0.845  1.0
  Fe  Fe11  1  0.430  0.929  0.325  1.0
  Fe  Fe12  1  0.883  0.692  0.560  1.0
  Fe  Fe13  1  0.810  0.476  0.267  1.0
  Fe  Fe14  1  0.242  0.726  0.025  1.0
  Fe  Fe15  1  0.758  0.274  0.975  1.0
  Fe  Fe16  1  0.190  0.524  0.733  1.0
  Fe  Fe17  1  0.117  0.308  0.440  1.0
  Fe  Fe18  1  0.570  0.071  0.675  1.0
  Fe  Fe19  1  0.043  0.098  0.155  1.0
  F  F20  1  0.967  0.843  0.030  1.0
  F  F21  1  0.976  0.931  0.681  1.0
  F  F22  1  0.658  0.860  0.222  1.0
  F  F23  1  0.899  0.706  0.391  1.0
  F  F24  1  0.517  0.727  0.993  1.0
  F  F25  1  0.832  0.511  0.102  1.0
  F  F26  1  0.684  0.966  0.849  1.0
  F  F27  1  0.627  0.790  0.605  1.0
  F  F28  1  0.909  0.619  0.730  1.0
  F  F29  1  0.327  0.975  0.560  1.0
  F  F30  1  0.234  0.719  0.187  1.0
  F  F31  1  0.835  0.411  0.443  1.0
  F  F32  1  0.402  0.715  0.380  1.0
  F  F33  1  0.782  0.189  0.136  1.0
  F  F34  1  0.535  0.417  0.246  1.0
  F  F35  1  0.465  0.583  0.754  1.0
  F  F36  1  0.218  0.811  0.864  1.0
  F  F37  1  0.598  0.285  0.620  1.0
  F  F38  1  0.165  0.589  0.557  1.0
  F  F39  1  0.766  0.281  0.813  1.0
  F  F40  1  0.673  0.025  0.440  1.0
  F  F41  1  0.091  0.381  0.270  1.0
  F  F42  1  0.373  0.210  0.395  1.0
  F  F43  1  0.316  0.034  0.151  1.0
  F  F44  1  0.168  0.489  0.898  1.0
  F  F45  1  0.483  0.273  0.007  1.0
  F  F46  1  0.101  0.294  0.609  1.0
  F  F47  1  0.342  0.140  0.778  1.0
  F  F48  1  0.024  0.069  0.319  1.0
  F  F49  1  0.033  0.157  0.970  1.0
[/CIF]
.