The material structure described by LiFe2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four 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 46-49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFe2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.756
_cell_length_b   4.756
_cell_length_c   9.417
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   213.024
_cell_formula_units_Z   2
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  0.000  0.000  0.666  1.0
  Li  Li1  1  0.500  0.500  0.166  1.0
  Fe  Fe2  1  0.000  0.000  0.335  1.0
  Fe  Fe3  1  0.500  0.500  0.835  1.0
  Fe  Fe4  1  0.000  0.000  0.002  1.0
  Fe  Fe5  1  0.500  0.500  0.502  1.0
  F  F6  1  0.695  0.695  0.657  1.0
  F  F7  1  0.805  0.195  0.157  1.0
  F  F8  1  0.195  0.805  0.157  1.0
  F  F9  1  0.305  0.305  0.657  1.0
  F  F10  1  0.291  0.291  0.003  1.0
  F  F11  1  0.209  0.791  0.503  1.0
  F  F12  1  0.791  0.209  0.503  1.0
  F  F13  1  0.709  0.709  0.003  1.0
  F  F14  1  0.306  0.306  0.343  1.0
  F  F15  1  0.194  0.806  0.843  1.0
  F  F16  1  0.806  0.194  0.843  1.0
  F  F17  1  0.694  0.694  0.343  1.0
[/CIF]
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The material structure described by LiFe2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four 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 46-49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFe2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.756
_cell_length_b   4.756
_cell_length_c   9.417
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   213.024
_cell_formula_units_Z   2
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  0.000  0.000  0.666  1.0
  Li  Li1  1  0.500  0.500  0.166  1.0
  Fe  Fe2  1  0.000  0.000  0.335  1.0
  Fe  Fe3  1  0.500  0.500  0.835  1.0
  Fe  Fe4  1  0.000  0.000  0.002  1.0
  Fe  Fe5  1  0.500  0.500  0.502  1.0
  F  F6  1  0.695  0.695  0.657  1.0
  F  F7  1  0.805  0.195  0.157  1.0
  F  F8  1  0.195  0.805  0.157  1.0
  F  F9  1  0.305  0.305  0.657  1.0
  F  F10  1  0.291  0.291  0.003  1.0
  F  F11  1  0.209  0.791  0.503  1.0
  F  F12  1  0.791  0.209  0.503  1.0
  F  F13  1  0.709  0.709  0.003  1.0
  F  F14  1  0.306  0.306  0.343  1.0
  F  F15  1  0.194  0.806  0.843  1.0
  F  F16  1  0.806  0.194  0.843  1.0
  F  F17  1  0.694  0.694  0.343  1.0
[/CIF]
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