The crystal structure described by LiFeF3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, edges with four equivalent Fe(1)F6 octahedra, edges with two equivalent Li(1)F6 pentagonal pyramids, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with six equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F6 pentagonal pyramids, and  an edgeedge with one Li(1)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 50-54°. Fe(1) is bonded to one F(1), two equivalent F(3), and three equivalent F(2) atoms to form distorted FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra,  a cornercorner with one Li(1)F6 pentagonal pyramid, corners with three equivalent Li(2)F4 tetrahedra, edges with three equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.032
_cell_length_b   7.032
_cell_length_c   5.791
_cell_angle_alpha   72.297
_cell_angle_beta   72.297
_cell_angle_gamma   67.643
_symmetry_Int_Tables_number   1
_cell_volume   246.465
_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  0.932  0.068  0.250  1.0
  Li  Li1  1  0.308  0.692  0.250  1.0
  Li  Li2  1  0.068  0.932  0.750  1.0
  Li  Li3  1  0.692  0.308  0.750  1.0
  Fe  Fe4  1  0.833  0.661  0.187  1.0
  Fe  Fe5  1  0.661  0.833  0.687  1.0
  Fe  Fe6  1  0.339  0.167  0.313  1.0
  Fe  Fe7  1  0.167  0.339  0.813  1.0
  F  F8  1  0.062  0.791  0.115  1.0
  F  F9  1  0.791  0.062  0.615  1.0
  F  F10  1  0.027  0.346  0.215  1.0
  F  F11  1  0.583  0.682  0.060  1.0
  F  F12  1  0.346  0.027  0.715  1.0
  F  F13  1  0.682  0.583  0.560  1.0
  F  F14  1  0.318  0.417  0.440  1.0
  F  F15  1  0.654  0.973  0.285  1.0
  F  F16  1  0.417  0.318  0.940  1.0
  F  F17  1  0.973  0.654  0.785  1.0
  F  F18  1  0.209  0.938  0.385  1.0
  F  F19  1  0.938  0.209  0.885  1.0
[/CIF]
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The crystal structure described by LiFeF3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share corners with two equivalent Fe(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, edges with four equivalent Fe(1)F6 octahedra, edges with two equivalent Li(1)F6 pentagonal pyramids, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with six equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F6 pentagonal pyramids, and  an edgeedge with one Li(1)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 50-54°. Fe(1) is bonded to one F(1), two equivalent F(3), and three equivalent F(2) atoms to form distorted FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra,  a cornercorner with one Li(1)F6 pentagonal pyramid, corners with three equivalent Li(2)F4 tetrahedra, edges with three equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.032
_cell_length_b   7.032
_cell_length_c   5.791
_cell_angle_alpha   72.297
_cell_angle_beta   72.297
_cell_angle_gamma   67.643
_symmetry_Int_Tables_number   1
_cell_volume   246.465
_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  0.932  0.068  0.250  1.0
  Li  Li1  1  0.308  0.692  0.250  1.0
  Li  Li2  1  0.068  0.932  0.750  1.0
  Li  Li3  1  0.692  0.308  0.750  1.0
  Fe  Fe4  1  0.833  0.661  0.187  1.0
  Fe  Fe5  1  0.661  0.833  0.687  1.0
  Fe  Fe6  1  0.339  0.167  0.313  1.0
  Fe  Fe7  1  0.167  0.339  0.813  1.0
  F  F8  1  0.062  0.791  0.115  1.0
  F  F9  1  0.791  0.062  0.615  1.0
  F  F10  1  0.027  0.346  0.215  1.0
  F  F11  1  0.583  0.682  0.060  1.0
  F  F12  1  0.346  0.027  0.715  1.0
  F  F13  1  0.682  0.583  0.560  1.0
  F  F14  1  0.318  0.417  0.440  1.0
  F  F15  1  0.654  0.973  0.285  1.0
  F  F16  1  0.417  0.318  0.940  1.0
  F  F17  1  0.973  0.654  0.785  1.0
  F  F18  1  0.209  0.938  0.385  1.0
  F  F19  1  0.938  0.209  0.885  1.0
[/CIF]
.