The compound described by Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.233
_cell_length_b   6.233
_cell_length_c   6.233
_cell_angle_alpha   59.311
_cell_angle_beta   59.311
_cell_angle_gamma   59.311
_symmetry_Int_Tables_number   1
_cell_volume   168.576
_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  0.133  0.133  0.133  1.0
  Li  Li1  1  0.867  0.867  0.867  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.570  0.098  0.098  1.0
  F  F6  1  0.098  0.098  0.570  1.0
  F  F7  1  0.098  0.570  0.098  1.0
  F  F8  1  0.596  0.596  0.596  1.0
  F  F9  1  0.404  0.404  0.404  1.0
  F  F10  1  0.902  0.430  0.902  1.0
  F  F11  1  0.902  0.902  0.430  1.0
  F  F12  1  0.430  0.902  0.902  1.0
[/CIF]
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The compound described by Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing FeF6 octahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.233
_cell_length_b   6.233
_cell_length_c   6.233
_cell_angle_alpha   59.311
_cell_angle_beta   59.311
_cell_angle_gamma   59.311
_symmetry_Int_Tables_number   1
_cell_volume   168.576
_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  0.133  0.133  0.133  1.0
  Li  Li1  1  0.867  0.867  0.867  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.570  0.098  0.098  1.0
  F  F6  1  0.098  0.098  0.570  1.0
  F  F7  1  0.098  0.570  0.098  1.0
  F  F8  1  0.596  0.596  0.596  1.0
  F  F9  1  0.404  0.404  0.404  1.0
  F  F10  1  0.902  0.430  0.902  1.0
  F  F11  1  0.902  0.902  0.430  1.0
  F  F12  1  0.430  0.902  0.902  1.0
[/CIF]
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