The material structure described by LiFeF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted FeF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 9-28°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted edge-sharing FLi3Fe tetrahedra. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.542
_cell_length_b   6.542
_cell_length_c   5.872
_cell_angle_alpha   87.440
_cell_angle_beta   87.440
_cell_angle_gamma   79.167
_symmetry_Int_Tables_number   1
_cell_volume   246.415
_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  0.655  0.655  0.870  1.0
  Li  Li1  1  0.680  0.320  0.500  1.0
  Li  Li2  1  0.320  0.680  0.500  1.0
  Li  Li3  1  0.345  0.345  0.130  1.0
  Fe  Fe4  1  0.754  0.754  0.283  1.0
  Fe  Fe5  1  0.843  0.157  0.000  1.0
  Fe  Fe6  1  0.157  0.843  0.000  1.0
  Fe  Fe7  1  0.246  0.246  0.717  1.0
  F  F8  1  0.845  0.845  0.917  1.0
  F  F9  1  0.624  0.624  0.565  1.0
  F  F10  1  0.930  0.272  0.683  1.0
  F  F11  1  0.272  0.930  0.683  1.0
  F  F12  1  0.461  0.775  0.126  1.0
  F  F13  1  0.775  0.461  0.126  1.0
  F  F14  1  0.539  0.225  0.874  1.0
  F  F15  1  0.225  0.539  0.874  1.0
  F  F16  1  0.070  0.728  0.317  1.0
  F  F17  1  0.728  0.070  0.317  1.0
  F  F18  1  0.376  0.376  0.435  1.0
  F  F19  1  0.155  0.155  0.083  1.0
[/CIF]
.
The material structure described by LiFeF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted FeF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 9-28°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted edge-sharing FLi3Fe tetrahedra. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.542
_cell_length_b   6.542
_cell_length_c   5.872
_cell_angle_alpha   87.440
_cell_angle_beta   87.440
_cell_angle_gamma   79.167
_symmetry_Int_Tables_number   1
_cell_volume   246.415
_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  0.655  0.655  0.870  1.0
  Li  Li1  1  0.680  0.320  0.500  1.0
  Li  Li2  1  0.320  0.680  0.500  1.0
  Li  Li3  1  0.345  0.345  0.130  1.0
  Fe  Fe4  1  0.754  0.754  0.283  1.0
  Fe  Fe5  1  0.843  0.157  0.000  1.0
  Fe  Fe6  1  0.157  0.843  0.000  1.0
  Fe  Fe7  1  0.246  0.246  0.717  1.0
  F  F8  1  0.845  0.845  0.917  1.0
  F  F9  1  0.624  0.624  0.565  1.0
  F  F10  1  0.930  0.272  0.683  1.0
  F  F11  1  0.272  0.930  0.683  1.0
  F  F12  1  0.461  0.775  0.126  1.0
  F  F13  1  0.775  0.461  0.126  1.0
  F  F14  1  0.539  0.225  0.874  1.0
  F  F15  1  0.225  0.539  0.874  1.0
  F  F16  1  0.070  0.728  0.317  1.0
  F  F17  1  0.728  0.070  0.317  1.0
  F  F18  1  0.376  0.376  0.435  1.0
  F  F19  1  0.155  0.155  0.083  1.0
[/CIF]
.