The crystal structure described by LiFeF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with four equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 27-64°. In the second Li site, Li(2) is bonded to two equivalent F(2) and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(3), two equivalent F(2), and two equivalent F(5) atoms to form distorted FeF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form distorted FeF6 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.918
_cell_length_b   6.918
_cell_length_c   7.233
_cell_angle_alpha   75.321
_cell_angle_beta   75.321
_cell_angle_gamma   82.606
_symmetry_Int_Tables_number   1
_cell_volume   323.131
_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  0.728  0.728  0.395  1.0
  Li  Li1  1  0.753  0.247  0.000  1.0
  Li  Li2  1  0.247  0.753  0.000  1.0
  Li  Li3  1  0.272  0.272  0.605  1.0
  Fe  Fe4  1  0.787  0.787  0.871  1.0
  Fe  Fe5  1  0.191  0.809  0.500  1.0
  Fe  Fe6  1  0.809  0.191  0.500  1.0
  Fe  Fe7  1  0.213  0.213  0.129  1.0
  F  F8  1  0.866  0.866  0.544  1.0
  F  F9  1  0.812  0.514  0.883  1.0
  F  F10  1  0.514  0.812  0.883  1.0
  F  F11  1  0.803  0.803  0.121  1.0
  F  F12  1  0.461  0.812  0.481  1.0
  F  F13  1  0.812  0.461  0.481  1.0
  F  F14  1  0.800  0.099  0.783  1.0
  F  F15  1  0.099  0.800  0.783  1.0
  F  F16  1  0.901  0.200  0.217  1.0
  F  F17  1  0.200  0.901  0.217  1.0
  F  F18  1  0.188  0.539  0.519  1.0
  F  F19  1  0.539  0.188  0.519  1.0
  F  F20  1  0.197  0.197  0.879  1.0
  F  F21  1  0.486  0.188  0.117  1.0
  F  F22  1  0.188  0.486  0.117  1.0
  F  F23  1  0.134  0.134  0.456  1.0
[/CIF]
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The crystal structure described by LiFeF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with four equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 27-64°. In the second Li site, Li(2) is bonded to two equivalent F(2) and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with two equivalent Fe(2)F6 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(3), two equivalent F(2), and two equivalent F(5) atoms to form distorted FeF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms to form distorted FeF6 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.918
_cell_length_b   6.918
_cell_length_c   7.233
_cell_angle_alpha   75.321
_cell_angle_beta   75.321
_cell_angle_gamma   82.606
_symmetry_Int_Tables_number   1
_cell_volume   323.131
_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  0.728  0.728  0.395  1.0
  Li  Li1  1  0.753  0.247  0.000  1.0
  Li  Li2  1  0.247  0.753  0.000  1.0
  Li  Li3  1  0.272  0.272  0.605  1.0
  Fe  Fe4  1  0.787  0.787  0.871  1.0
  Fe  Fe5  1  0.191  0.809  0.500  1.0
  Fe  Fe6  1  0.809  0.191  0.500  1.0
  Fe  Fe7  1  0.213  0.213  0.129  1.0
  F  F8  1  0.866  0.866  0.544  1.0
  F  F9  1  0.812  0.514  0.883  1.0
  F  F10  1  0.514  0.812  0.883  1.0
  F  F11  1  0.803  0.803  0.121  1.0
  F  F12  1  0.461  0.812  0.481  1.0
  F  F13  1  0.812  0.461  0.481  1.0
  F  F14  1  0.800  0.099  0.783  1.0
  F  F15  1  0.099  0.800  0.783  1.0
  F  F16  1  0.901  0.200  0.217  1.0
  F  F17  1  0.200  0.901  0.217  1.0
  F  F18  1  0.188  0.539  0.519  1.0
  F  F19  1  0.539  0.188  0.519  1.0
  F  F20  1  0.197  0.197  0.879  1.0
  F  F21  1  0.486  0.188  0.117  1.0
  F  F22  1  0.188  0.486  0.117  1.0
  F  F23  1  0.134  0.134  0.456  1.0
[/CIF]
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