The compound described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.648
_cell_length_b   5.512
_cell_length_c   10.032
_cell_angle_alpha   84.270
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.721
_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  0.493  0.611  0.623  1.0
  Li  Li1  1  0.007  0.611  0.123  1.0
  Li  Li2  1  0.993  0.389  0.877  1.0
  Li  Li3  1  0.507  0.389  0.377  1.0
  Fe  Fe4  1  0.493  0.855  0.875  1.0
  Fe  Fe5  1  0.007  0.855  0.375  1.0
  Fe  Fe6  1  0.993  0.145  0.625  1.0
  Fe  Fe7  1  0.507  0.145  0.125  1.0
  F  F8  1  0.292  0.911  0.702  1.0
  F  F9  1  0.208  0.911  0.202  1.0
  F  F10  1  0.811  0.855  0.550  1.0
  F  F11  1  0.689  0.855  0.050  1.0
  F  F12  1  0.195  0.657  0.949  1.0
  F  F13  1  0.305  0.657  0.449  1.0
  F  F14  1  0.686  0.603  0.801  1.0
  F  F15  1  0.814  0.603  0.301  1.0
  F  F16  1  0.186  0.397  0.699  1.0
  F  F17  1  0.314  0.397  0.199  1.0
  F  F18  1  0.695  0.343  0.551  1.0
  F  F19  1  0.805  0.343  0.051  1.0
  F  F20  1  0.311  0.145  0.950  1.0
  F  F21  1  0.189  0.145  0.450  1.0
  F  F22  1  0.792  0.089  0.798  1.0
  F  F23  1  0.708  0.089  0.298  1.0
[/CIF]
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The compound described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.648
_cell_length_b   5.512
_cell_length_c   10.032
_cell_angle_alpha   84.270
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.721
_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  0.493  0.611  0.623  1.0
  Li  Li1  1  0.007  0.611  0.123  1.0
  Li  Li2  1  0.993  0.389  0.877  1.0
  Li  Li3  1  0.507  0.389  0.377  1.0
  Fe  Fe4  1  0.493  0.855  0.875  1.0
  Fe  Fe5  1  0.007  0.855  0.375  1.0
  Fe  Fe6  1  0.993  0.145  0.625  1.0
  Fe  Fe7  1  0.507  0.145  0.125  1.0
  F  F8  1  0.292  0.911  0.702  1.0
  F  F9  1  0.208  0.911  0.202  1.0
  F  F10  1  0.811  0.855  0.550  1.0
  F  F11  1  0.689  0.855  0.050  1.0
  F  F12  1  0.195  0.657  0.949  1.0
  F  F13  1  0.305  0.657  0.449  1.0
  F  F14  1  0.686  0.603  0.801  1.0
  F  F15  1  0.814  0.603  0.301  1.0
  F  F16  1  0.186  0.397  0.699  1.0
  F  F17  1  0.314  0.397  0.199  1.0
  F  F18  1  0.695  0.343  0.551  1.0
  F  F19  1  0.805  0.343  0.051  1.0
  F  F20  1  0.311  0.145  0.950  1.0
  F  F21  1  0.189  0.145  0.450  1.0
  F  F22  1  0.792  0.089  0.798  1.0
  F  F23  1  0.708  0.089  0.298  1.0
[/CIF]
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