The material structure described by LiFe2F5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), one F(6), and one F(7) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(4)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-68°. In the second Li site, Li(2) is bonded to one F(10), one F(2), one F(8), and one F(9) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(4)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-65°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(2)F4 trigonal pyramid, edges with two equivalent Fe(4)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-56°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(5), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(4)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(2)F4 trigonal pyramid, edges with two equivalent Fe(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-56°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), one F(3), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, corners with two equivalent Li(2)F4 trigonal pyramids, edges with two equivalent Fe(2)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-57°. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra,  a cornercorner with one Li(2)F4 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(1)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-57°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   6.006
_cell_length_c   7.879
_cell_angle_alpha   82.684
_cell_angle_beta   109.579
_cell_angle_gamma   63.129
_symmetry_Int_Tables_number   1
_cell_volume   200.074
_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  0.888  0.546  0.958  1.0
  Li  Li1  1  0.531  0.054  0.465  1.0
  Fe  Fe2  1  0.804  0.006  0.126  1.0
  Fe  Fe3  1  0.306  0.507  0.627  1.0
  Fe  Fe4  1  0.688  0.490  0.379  1.0
  Fe  Fe5  1  0.197  0.987  0.880  1.0
  F  F6  1  0.442  0.725  0.768  1.0
  F  F7  1  0.824  0.702  0.541  1.0
  F  F8  1  0.243  0.738  0.368  1.0
  F  F9  1  0.005  0.201  0.039  1.0
  F  F10  1  0.372  0.244  0.869  1.0
  F  F11  1  0.638  0.738  0.135  1.0
  F  F12  1  0.007  0.789  0.972  1.0
  F  F13  1  0.753  0.236  0.634  1.0
  F  F14  1  0.169  0.288  0.474  1.0
  F  F15  1  0.591  0.229  0.266  1.0
[/CIF]
.
The material structure described by LiFe2F5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), one F(6), and one F(7) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(4)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-68°. In the second Li site, Li(2) is bonded to one F(10), one F(2), one F(8), and one F(9) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(4)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-65°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(2)F4 trigonal pyramid, edges with two equivalent Fe(4)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-56°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(5), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(4)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(2)F4 trigonal pyramid, edges with two equivalent Fe(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-56°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), one F(3), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid, corners with two equivalent Li(2)F4 trigonal pyramids, edges with two equivalent Fe(2)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-57°. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra,  a cornercorner with one Li(2)F4 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(1)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-57°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   6.006
_cell_length_c   7.879
_cell_angle_alpha   82.684
_cell_angle_beta   109.579
_cell_angle_gamma   63.129
_symmetry_Int_Tables_number   1
_cell_volume   200.074
_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  0.888  0.546  0.958  1.0
  Li  Li1  1  0.531  0.054  0.465  1.0
  Fe  Fe2  1  0.804  0.006  0.126  1.0
  Fe  Fe3  1  0.306  0.507  0.627  1.0
  Fe  Fe4  1  0.688  0.490  0.379  1.0
  Fe  Fe5  1  0.197  0.987  0.880  1.0
  F  F6  1  0.442  0.725  0.768  1.0
  F  F7  1  0.824  0.702  0.541  1.0
  F  F8  1  0.243  0.738  0.368  1.0
  F  F9  1  0.005  0.201  0.039  1.0
  F  F10  1  0.372  0.244  0.869  1.0
  F  F11  1  0.638  0.738  0.135  1.0
  F  F12  1  0.007  0.789  0.972  1.0
  F  F13  1  0.753  0.236  0.634  1.0
  F  F14  1  0.169  0.288  0.474  1.0
  F  F15  1  0.591  0.229  0.266  1.0
[/CIF]
.