The material structure described by LiFe2F5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. Fe(1) is bonded in a 7-coordinate geometry to two equivalent F(2), two equivalent F(3), and three equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted FLiFe3 trigonal pyramids that share corners with four equivalent F(3)Fe4 tetrahedra, corners with three equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(1)LiFe3 trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded to four equivalent Fe(1) atoms to form distorted FFe4 tetrahedra that share corners with eight equivalent F(1)LiFe3 trigonal pyramids, edges with two equivalent F(3)Fe4 tetrahedra, and edges with two equivalent F(1)LiFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.450
_cell_length_b   6.450
_cell_length_c   5.470
_cell_angle_alpha   88.948
_cell_angle_beta   88.948
_cell_angle_gamma   48.780
_symmetry_Int_Tables_number   1
_cell_volume   171.156
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.659  0.151  0.538  1.0
  Fe  Fe3  1  0.151  0.659  0.038  1.0
  Fe  Fe4  1  0.849  0.341  0.962  1.0
  Fe  Fe5  1  0.341  0.849  0.462  1.0
  F  F6  1  0.531  0.292  0.906  1.0
  F  F7  1  0.292  0.531  0.406  1.0
  F  F8  1  0.869  0.693  0.838  1.0
  F  F9  1  0.693  0.869  0.338  1.0
  F  F10  1  0.307  0.132  0.662  1.0
  F  F11  1  0.132  0.307  0.162  1.0
  F  F12  1  0.708  0.469  0.594  1.0
  F  F13  1  0.469  0.708  0.094  1.0
  F  F14  1  0.045  0.955  0.750  1.0
  F  F15  1  0.955  0.045  0.250  1.0
[/CIF]
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The material structure described by LiFe2F5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. Fe(1) is bonded in a 7-coordinate geometry to two equivalent F(2), two equivalent F(3), and three equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted FLiFe3 trigonal pyramids that share corners with four equivalent F(3)Fe4 tetrahedra, corners with three equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(1)LiFe3 trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded to four equivalent Fe(1) atoms to form distorted FFe4 tetrahedra that share corners with eight equivalent F(1)LiFe3 trigonal pyramids, edges with two equivalent F(3)Fe4 tetrahedra, and edges with two equivalent F(1)LiFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.450
_cell_length_b   6.450
_cell_length_c   5.470
_cell_angle_alpha   88.948
_cell_angle_beta   88.948
_cell_angle_gamma   48.780
_symmetry_Int_Tables_number   1
_cell_volume   171.156
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.659  0.151  0.538  1.0
  Fe  Fe3  1  0.151  0.659  0.038  1.0
  Fe  Fe4  1  0.849  0.341  0.962  1.0
  Fe  Fe5  1  0.341  0.849  0.462  1.0
  F  F6  1  0.531  0.292  0.906  1.0
  F  F7  1  0.292  0.531  0.406  1.0
  F  F8  1  0.869  0.693  0.838  1.0
  F  F9  1  0.693  0.869  0.338  1.0
  F  F10  1  0.307  0.132  0.662  1.0
  F  F11  1  0.132  0.307  0.162  1.0
  F  F12  1  0.708  0.469  0.594  1.0
  F  F13  1  0.469  0.708  0.094  1.0
  F  F14  1  0.045  0.955  0.750  1.0
  F  F15  1  0.955  0.045  0.250  1.0
[/CIF]
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