The crystal structure described by LiFe2F5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted linear geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Fe(1) is bonded to one F(1), two equivalent F(2), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.074
_cell_length_b   6.074
_cell_length_c   7.571
_cell_angle_alpha   70.275
_cell_angle_beta   70.275
_cell_angle_gamma   50.877
_symmetry_Int_Tables_number   1
_cell_volume   200.972
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.813  0.825  0.870  1.0
  Fe  Fe3  1  0.825  0.813  0.370  1.0
  Fe  Fe4  1  0.175  0.187  0.630  1.0
  Fe  Fe5  1  0.187  0.175  0.130  1.0
  F  F6  1  0.191  0.809  0.250  1.0
  F  F7  1  0.562  0.180  0.473  1.0
  F  F8  1  0.018  0.603  0.632  1.0
  F  F9  1  0.180  0.562  0.973  1.0
  F  F10  1  0.603  0.018  0.132  1.0
  F  F11  1  0.397  0.982  0.868  1.0
  F  F12  1  0.820  0.438  0.027  1.0
  F  F13  1  0.982  0.397  0.368  1.0
  F  F14  1  0.438  0.820  0.527  1.0
  F  F15  1  0.809  0.191  0.750  1.0
[/CIF]
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The crystal structure described by LiFe2F5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted linear geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Fe(1) is bonded to one F(1), two equivalent F(2), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.074
_cell_length_b   6.074
_cell_length_c   7.571
_cell_angle_alpha   70.275
_cell_angle_beta   70.275
_cell_angle_gamma   50.877
_symmetry_Int_Tables_number   1
_cell_volume   200.972
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.813  0.825  0.870  1.0
  Fe  Fe3  1  0.825  0.813  0.370  1.0
  Fe  Fe4  1  0.175  0.187  0.630  1.0
  Fe  Fe5  1  0.187  0.175  0.130  1.0
  F  F6  1  0.191  0.809  0.250  1.0
  F  F7  1  0.562  0.180  0.473  1.0
  F  F8  1  0.018  0.603  0.632  1.0
  F  F9  1  0.180  0.562  0.973  1.0
  F  F10  1  0.603  0.018  0.132  1.0
  F  F11  1  0.397  0.982  0.868  1.0
  F  F12  1  0.820  0.438  0.027  1.0
  F  F13  1  0.982  0.397  0.368  1.0
  F  F14  1  0.438  0.820  0.527  1.0
  F  F15  1  0.809  0.191  0.750  1.0
[/CIF]
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