The crystal structure described by Li2FeF5 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(10), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(4), and one F(7) atom to form LiF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, and corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-79°. In the third Li site, Li(3) is bonded to one F(2), one F(6), one F(8), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(1)F6 octahedra, and corners with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-79°. In the fourth Li site, Li(4) is bonded to one F(1), one F(10), one F(5), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with two equivalent Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(10), one F(3), one F(4), one F(6), and one F(8) atom to form FeF6 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with two equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(5), one F(6), one F(7), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.712
_cell_length_c   7.015
_cell_angle_alpha   106.657
_cell_angle_beta   93.293
_cell_angle_gamma   114.366
_symmetry_Int_Tables_number   1
_cell_volume   180.559
_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  0.000  0.500  1.0
  Li  Li1  1  0.191  0.330  0.228  1.0
  Li  Li2  1  0.809  0.670  0.772  1.0
  Li  Li3  1  0.489  0.992  0.000  1.0
  Fe  Fe4  1  0.877  0.749  0.275  1.0
  Fe  Fe5  1  0.123  0.251  0.725  1.0
  F  F6  1  0.567  0.391  0.183  1.0
  F  F7  1  0.844  0.350  0.632  1.0
  F  F8  1  0.200  0.152  0.432  1.0
  F  F9  1  0.156  0.650  0.368  1.0
  F  F10  1  0.349  0.067  0.765  1.0
  F  F11  1  0.800  0.848  0.568  1.0
  F  F12  1  0.968  0.211  0.961  1.0
  F  F13  1  0.032  0.789  0.039  1.0
  F  F14  1  0.433  0.609  0.817  1.0
  F  F15  1  0.651  0.933  0.235  1.0
[/CIF]
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The crystal structure described by Li2FeF5 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(10), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(4), and one F(7) atom to form LiF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, and corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-79°. In the third Li site, Li(3) is bonded to one F(2), one F(6), one F(8), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(1)F6 octahedra, and corners with three equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-79°. In the fourth Li site, Li(4) is bonded to one F(1), one F(10), one F(5), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with two equivalent Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-61°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(10), one F(3), one F(4), one F(6), and one F(8) atom to form FeF6 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with two equivalent Li(3)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(5), one F(6), one F(7), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.712
_cell_length_c   7.015
_cell_angle_alpha   106.657
_cell_angle_beta   93.293
_cell_angle_gamma   114.366
_symmetry_Int_Tables_number   1
_cell_volume   180.559
_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  0.000  0.500  1.0
  Li  Li1  1  0.191  0.330  0.228  1.0
  Li  Li2  1  0.809  0.670  0.772  1.0
  Li  Li3  1  0.489  0.992  0.000  1.0
  Fe  Fe4  1  0.877  0.749  0.275  1.0
  Fe  Fe5  1  0.123  0.251  0.725  1.0
  F  F6  1  0.567  0.391  0.183  1.0
  F  F7  1  0.844  0.350  0.632  1.0
  F  F8  1  0.200  0.152  0.432  1.0
  F  F9  1  0.156  0.650  0.368  1.0
  F  F10  1  0.349  0.067  0.765  1.0
  F  F11  1  0.800  0.848  0.568  1.0
  F  F12  1  0.968  0.211  0.961  1.0
  F  F13  1  0.032  0.789  0.039  1.0
  F  F14  1  0.433  0.609  0.817  1.0
  F  F15  1  0.651  0.933  0.235  1.0
[/CIF]
.