The material described by LiFe2F5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra, and  a cornercorner with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. In the second Li site, Li(2) is bonded to one F(10), one F(4), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and corners with two equivalent Fe(4)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-59°. In the third Li site, Li(3) is bonded to one F(11), one F(12), one F(13), and one F(17) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and  a cornercorner with one Fe(4)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 57-59°. In the fourth Li site, Li(4) is bonded to one F(14), one F(18), one F(19), and one F(20) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and  a cornercorner with one Fe(4)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 58-61°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(16), one F(17), one F(18), one F(2), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(4)F5 trigonal bipyramid, and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(16), one F(17), one F(19), one F(3), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(4)F5 trigonal bipyramid, and edges with two equivalent Fe(1)F6 octahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one F(17), one F(2), one F(20), one F(3), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded to one F(11), one F(14), one F(5), one F(8), and one F(9) atom to form distorted FeF5 trigonal bipyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(5)F6 octahedra, and  an edgeedge with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fifth Fe site, Fe(5) is bonded to one F(12), one F(14), one F(15), one F(6), one F(7), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, edges with two equivalent Fe(6)F6 octahedra, and  an edgeedge with one Fe(4)F5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one F(13), one F(14), one F(15), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, edges with two equivalent Fe(5)F6 octahedra, and  an edgeedge with one Fe(4)F5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one F(10), one F(12), one F(13), one F(16), and one F(7) atom. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one F(1), one F(15), one F(18), one F(19), and one F(4) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(8) 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 trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Li(2) and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a linear geometry to one Li(3) and one Fe(4) atom. In the twelfth F site, F(12) is bonded in a trigonal non-coplanar geometry to one Li(3), one Fe(5), and one Fe(7) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(6), and one Fe(7) atom. In the fourteenth F site, F(14) is bonded in a 4-coordinate geometry to one Li(4), one Fe(4), one Fe(5), and one Fe(6) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Fe(5), one Fe(6), and one Fe(8) atom. In the sixteenth F site, F(16) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the seventeenth F site, F(17) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one Fe(8) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(4), one Fe(2), and one Fe(8) atom. In the twentieth F site, F(20) is bonded in a linear geometry to one Li(4) 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   8.047
_cell_length_b   8.470
_cell_length_c   6.654
_cell_angle_alpha   90.251
_cell_angle_beta   89.864
_cell_angle_gamma   89.946
_symmetry_Int_Tables_number   1
_cell_volume   453.506
_cell_formula_units_Z   4
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  0.170  0.318  0.753  1.0
  Li  Li1  1  0.329  0.815  0.751  1.0
  Li  Li2  1  0.669  0.184  0.249  1.0
  Li  Li3  1  0.830  0.683  0.248  1.0
  Fe  Fe4  1  1.000  0.001  0.001  1.0
  Fe  Fe5  1  1.000  1.000  0.500  1.0
  Fe  Fe6  1  0.104  0.332  0.255  1.0
  Fe  Fe7  1  0.398  0.830  0.253  1.0
  Fe  Fe8  1  0.502  0.501  0.000  1.0
  Fe  Fe9  1  0.502  0.500  0.501  1.0
  Fe  Fe10  1  0.602  0.169  0.751  1.0
  Fe  Fe11  1  0.899  0.672  0.748  1.0
  F  F12  1  0.040  0.493  0.750  1.0
  F  F13  1  0.136  0.203  0.993  1.0
  F  F14  1  0.139  0.201  0.508  1.0
  F  F15  1  0.106  0.880  0.750  1.0
  F  F16  1  0.151  0.917  0.250  1.0
  F  F17  1  0.352  0.416  0.251  1.0
  F  F18  1  0.396  0.378  0.751  1.0
  F  F19  1  0.359  0.699  0.508  1.0
  F  F20  1  0.361  0.700  0.994  1.0
  F  F21  1  0.464  0.988  0.743  1.0
  F  F22  1  0.533  0.013  0.245  1.0
  F  F23  1  0.641  0.300  0.006  1.0
  F  F24  1  0.640  0.299  0.494  1.0
  F  F25  1  0.603  0.627  0.251  1.0
  F  F26  1  0.651  0.585  0.749  1.0
  F  F27  1  0.850  0.083  0.751  1.0
  F  F28  1  0.890  0.115  0.252  1.0
  F  F29  1  0.864  0.798  0.008  1.0
  F  F30  1  0.863  0.797  0.490  1.0
  F  F31  1  0.957  0.504  0.244  1.0
[/CIF]
.
The material described by LiFe2F5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra, and  a cornercorner with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. In the second Li site, Li(2) is bonded to one F(10), one F(4), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and corners with two equivalent Fe(4)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-59°. In the third Li site, Li(3) is bonded to one F(11), one F(12), one F(13), and one F(17) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and  a cornercorner with one Fe(4)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 57-59°. In the fourth Li site, Li(4) is bonded to one F(14), one F(18), one F(19), and one F(20) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(6)F6 octahedra, and  a cornercorner with one Fe(4)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 58-61°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(16), one F(17), one F(18), one F(2), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(4)F5 trigonal bipyramid, and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(16), one F(17), one F(19), one F(3), one F(4), and one F(5) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Fe(4)F5 trigonal bipyramid, and edges with two equivalent Fe(1)F6 octahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one F(17), one F(2), one F(20), one F(3), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded to one F(11), one F(14), one F(5), one F(8), and one F(9) atom to form distorted FeF5 trigonal bipyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(5)F6 octahedra, and  an edgeedge with one Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fifth Fe site, Fe(5) is bonded to one F(12), one F(14), one F(15), one F(6), one F(7), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, edges with two equivalent Fe(6)F6 octahedra, and  an edgeedge with one Fe(4)F5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one F(13), one F(14), one F(15), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra, edges with two equivalent Fe(5)F6 octahedra, and  an edgeedge with one Fe(4)F5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one F(10), one F(12), one F(13), one F(16), and one F(7) atom. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one F(1), one F(15), one F(18), one F(19), and one F(4) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(8) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(8) 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 trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Li(2) and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a linear geometry to one Li(3) and one Fe(4) atom. In the twelfth F site, F(12) is bonded in a trigonal non-coplanar geometry to one Li(3), one Fe(5), and one Fe(7) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(6), and one Fe(7) atom. In the fourteenth F site, F(14) is bonded in a 4-coordinate geometry to one Li(4), one Fe(4), one Fe(5), and one Fe(6) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Fe(5), one Fe(6), and one Fe(8) atom. In the sixteenth F site, F(16) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(7) atom. In the seventeenth F site, F(17) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one Fe(8) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(4), one Fe(2), and one Fe(8) atom. In the twentieth F site, F(20) is bonded in a linear geometry to one Li(4) 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   8.047
_cell_length_b   8.470
_cell_length_c   6.654
_cell_angle_alpha   90.251
_cell_angle_beta   89.864
_cell_angle_gamma   89.946
_symmetry_Int_Tables_number   1
_cell_volume   453.506
_cell_formula_units_Z   4
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  0.170  0.318  0.753  1.0
  Li  Li1  1  0.329  0.815  0.751  1.0
  Li  Li2  1  0.669  0.184  0.249  1.0
  Li  Li3  1  0.830  0.683  0.248  1.0
  Fe  Fe4  1  1.000  0.001  0.001  1.0
  Fe  Fe5  1  1.000  1.000  0.500  1.0
  Fe  Fe6  1  0.104  0.332  0.255  1.0
  Fe  Fe7  1  0.398  0.830  0.253  1.0
  Fe  Fe8  1  0.502  0.501  0.000  1.0
  Fe  Fe9  1  0.502  0.500  0.501  1.0
  Fe  Fe10  1  0.602  0.169  0.751  1.0
  Fe  Fe11  1  0.899  0.672  0.748  1.0
  F  F12  1  0.040  0.493  0.750  1.0
  F  F13  1  0.136  0.203  0.993  1.0
  F  F14  1  0.139  0.201  0.508  1.0
  F  F15  1  0.106  0.880  0.750  1.0
  F  F16  1  0.151  0.917  0.250  1.0
  F  F17  1  0.352  0.416  0.251  1.0
  F  F18  1  0.396  0.378  0.751  1.0
  F  F19  1  0.359  0.699  0.508  1.0
  F  F20  1  0.361  0.700  0.994  1.0
  F  F21  1  0.464  0.988  0.743  1.0
  F  F22  1  0.533  0.013  0.245  1.0
  F  F23  1  0.641  0.300  0.006  1.0
  F  F24  1  0.640  0.299  0.494  1.0
  F  F25  1  0.603  0.627  0.251  1.0
  F  F26  1  0.651  0.585  0.749  1.0
  F  F27  1  0.850  0.083  0.751  1.0
  F  F28  1  0.890  0.115  0.252  1.0
  F  F29  1  0.864  0.798  0.008  1.0
  F  F30  1  0.863  0.797  0.490  1.0
  F  F31  1  0.957  0.504  0.244  1.0
[/CIF]
.