The structure described by Li2FeF6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Li site, Li(2) is bonded to one F(3), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth Li site, Li(4) is bonded to two equivalent F(4), two equivalent F(8), and two equivalent F(9) atoms to form LiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(4), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(5), and two equivalent F(9) atoms to form FeF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Li(2)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.589
_cell_length_b   8.589
_cell_length_c   4.693
_cell_angle_alpha   89.476
_cell_angle_beta   89.476
_cell_angle_gamma   61.110
_symmetry_Int_Tables_number   1
_cell_volume   303.098
_cell_formula_units_Z   3
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  0.635  0.995  0.972  1.0
  Li  Li1  1  0.309  0.994  0.512  1.0
  Li  Li2  1  0.005  0.365  0.028  1.0
  Li  Li3  1  0.698  0.302  0.500  1.0
  Li  Li4  1  0.006  0.691  0.488  1.0
  Li  Li5  1  0.358  0.642  0.000  1.0
  Fe  Fe6  1  0.334  0.333  0.512  1.0
  Fe  Fe7  1  0.998  0.002  0.000  1.0
  Fe  Fe8  1  0.667  0.666  0.488  1.0
  F  F9  1  0.786  0.101  0.777  1.0
  F  F10  1  0.538  0.228  0.289  1.0
  F  F11  1  0.424  0.118  0.736  1.0
  F  F12  1  0.451  0.421  0.736  1.0
  F  F13  1  0.092  0.111  0.779  1.0
  F  F14  1  0.225  0.232  0.292  1.0
  F  F15  1  0.899  0.214  0.223  1.0
  F  F16  1  0.131  0.445  0.735  1.0
  F  F17  1  0.236  0.546  0.285  1.0
  F  F18  1  0.772  0.462  0.711  1.0
  F  F19  1  0.882  0.576  0.264  1.0
  F  F20  1  0.104  0.794  0.776  1.0
  F  F21  1  0.579  0.549  0.264  1.0
  F  F22  1  0.768  0.775  0.708  1.0
  F  F23  1  0.889  0.908  0.221  1.0
  F  F24  1  0.454  0.764  0.715  1.0
  F  F25  1  0.555  0.869  0.265  1.0
  F  F26  1  0.206  0.896  0.224  1.0
[/CIF]
.
The structure described by Li2FeF6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second Li site, Li(2) is bonded to one F(3), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth Li site, Li(4) is bonded to two equivalent F(4), two equivalent F(8), and two equivalent F(9) atoms to form LiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(4), one F(6), one F(7), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(5), and two equivalent F(9) atoms to form FeF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Li(2)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.589
_cell_length_b   8.589
_cell_length_c   4.693
_cell_angle_alpha   89.476
_cell_angle_beta   89.476
_cell_angle_gamma   61.110
_symmetry_Int_Tables_number   1
_cell_volume   303.098
_cell_formula_units_Z   3
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  0.635  0.995  0.972  1.0
  Li  Li1  1  0.309  0.994  0.512  1.0
  Li  Li2  1  0.005  0.365  0.028  1.0
  Li  Li3  1  0.698  0.302  0.500  1.0
  Li  Li4  1  0.006  0.691  0.488  1.0
  Li  Li5  1  0.358  0.642  0.000  1.0
  Fe  Fe6  1  0.334  0.333  0.512  1.0
  Fe  Fe7  1  0.998  0.002  0.000  1.0
  Fe  Fe8  1  0.667  0.666  0.488  1.0
  F  F9  1  0.786  0.101  0.777  1.0
  F  F10  1  0.538  0.228  0.289  1.0
  F  F11  1  0.424  0.118  0.736  1.0
  F  F12  1  0.451  0.421  0.736  1.0
  F  F13  1  0.092  0.111  0.779  1.0
  F  F14  1  0.225  0.232  0.292  1.0
  F  F15  1  0.899  0.214  0.223  1.0
  F  F16  1  0.131  0.445  0.735  1.0
  F  F17  1  0.236  0.546  0.285  1.0
  F  F18  1  0.772  0.462  0.711  1.0
  F  F19  1  0.882  0.576  0.264  1.0
  F  F20  1  0.104  0.794  0.776  1.0
  F  F21  1  0.579  0.549  0.264  1.0
  F  F22  1  0.768  0.775  0.708  1.0
  F  F23  1  0.889  0.908  0.221  1.0
  F  F24  1  0.454  0.764  0.715  1.0
  F  F25  1  0.555  0.869  0.265  1.0
  F  F26  1  0.206  0.896  0.224  1.0
[/CIF]
.