The structure described by Li2FeF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. 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 two equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are three inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, corners with three equivalent F(1)Li3Fe trigonal pyramids, edges with two equivalent F(3)Li2Fe2 trigonal pyramids, and edges with two equivalent F(1)Li3Fe trigonal pyramids. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(3)Li2Fe2 trigonal pyramids, corners with two equivalent F(1)Li3Fe trigonal pyramids, and edges with four equivalent F(1)Li3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.553
_cell_length_b   5.553
_cell_length_c   7.121
_cell_angle_alpha   70.695
_cell_angle_beta   70.695
_cell_angle_gamma   53.678
_symmetry_Int_Tables_number   1
_cell_volume   164.338
_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  0.380  0.349  0.733  1.0
  Li  Li1  1  0.349  0.380  0.233  1.0
  Li  Li2  1  0.651  0.620  0.767  1.0
  Li  Li3  1  0.620  0.651  0.267  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.591  0.242  0.951  1.0
  F  F7  1  0.242  0.591  0.451  1.0
  F  F8  1  0.665  0.965  0.648  1.0
  F  F9  1  0.035  0.335  0.852  1.0
  F  F10  1  0.965  0.665  0.148  1.0
  F  F11  1  0.335  0.035  0.352  1.0
  F  F12  1  0.758  0.409  0.549  1.0
  F  F13  1  0.183  0.817  0.750  1.0
  F  F14  1  0.409  0.758  0.049  1.0
  F  F15  1  0.817  0.183  0.250  1.0
[/CIF]
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The structure described by Li2FeF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. 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 two equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are three inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, corners with three equivalent F(1)Li3Fe trigonal pyramids, edges with two equivalent F(3)Li2Fe2 trigonal pyramids, and edges with two equivalent F(1)Li3Fe trigonal pyramids. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(3)Li2Fe2 trigonal pyramids, corners with two equivalent F(1)Li3Fe trigonal pyramids, and edges with four equivalent F(1)Li3Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.553
_cell_length_b   5.553
_cell_length_c   7.121
_cell_angle_alpha   70.695
_cell_angle_beta   70.695
_cell_angle_gamma   53.678
_symmetry_Int_Tables_number   1
_cell_volume   164.338
_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  0.380  0.349  0.733  1.0
  Li  Li1  1  0.349  0.380  0.233  1.0
  Li  Li2  1  0.651  0.620  0.767  1.0
  Li  Li3  1  0.620  0.651  0.267  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.591  0.242  0.951  1.0
  F  F7  1  0.242  0.591  0.451  1.0
  F  F8  1  0.665  0.965  0.648  1.0
  F  F9  1  0.035  0.335  0.852  1.0
  F  F10  1  0.965  0.665  0.148  1.0
  F  F11  1  0.335  0.035  0.352  1.0
  F  F12  1  0.758  0.409  0.549  1.0
  F  F13  1  0.183  0.817  0.750  1.0
  F  F14  1  0.409  0.758  0.049  1.0
  F  F15  1  0.817  0.183  0.250  1.0
[/CIF]
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