The material structure described by Li2FeF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.013
_cell_length_c   4.486
_cell_angle_alpha   88.443
_cell_angle_beta   88.443
_cell_angle_gamma   120.317
_symmetry_Int_Tables_number   1
_cell_volume   97.160
_cell_formula_units_Z   1
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  0.318  0.682  0.500  1.0
  Li  Li1  1  0.682  0.318  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.009  0.320  0.747  1.0
  F  F4  1  0.991  0.680  0.253  1.0
  F  F5  1  0.320  0.009  0.747  1.0
  F  F6  1  0.292  0.292  0.222  1.0
  F  F7  1  0.680  0.991  0.253  1.0
  F  F8  1  0.708  0.708  0.778  1.0
[/CIF]
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The material structure described by Li2FeF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.013
_cell_length_c   4.486
_cell_angle_alpha   88.443
_cell_angle_beta   88.443
_cell_angle_gamma   120.317
_symmetry_Int_Tables_number   1
_cell_volume   97.160
_cell_formula_units_Z   1
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  0.318  0.682  0.500  1.0
  Li  Li1  1  0.682  0.318  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.009  0.320  0.747  1.0
  F  F4  1  0.991  0.680  0.253  1.0
  F  F5  1  0.320  0.009  0.747  1.0
  F  F6  1  0.292  0.292  0.222  1.0
  F  F7  1  0.680  0.991  0.253  1.0
  F  F8  1  0.708  0.708  0.778  1.0
[/CIF]
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