The material structure described by Li2FeF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  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 Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  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 44-50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(4), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Li(2)F6 octahedra and corners with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the second Fe site, Fe(2) is bonded to two equivalent F(5) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with two equivalent Li(2)F6 octahedra and edges with four equivalent Li(1)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped 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 T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.761
_cell_length_b   8.761
_cell_length_c   4.508
_cell_angle_alpha   89.299
_cell_angle_beta   89.299
_cell_angle_gamma   59.355
_symmetry_Int_Tables_number   1
_cell_volume   297.649
_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  0.007  0.341  0.995  1.0
  Li  Li1  1  0.993  0.659  0.005  1.0
  Li  Li2  1  0.659  0.993  0.005  1.0
  Li  Li3  1  0.651  0.349  0.000  1.0
  Li  Li4  1  0.341  0.007  0.995  1.0
  Li  Li5  1  0.349  0.651  0.000  1.0
  Fe  Fe6  1  0.667  0.667  0.506  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Fe  Fe8  1  0.333  0.333  0.494  1.0
  F  F9  1  0.894  0.208  0.781  1.0
  F  F10  1  0.872  0.563  0.746  1.0
  F  F11  1  0.773  0.462  0.270  1.0
  F  F12  1  0.772  0.772  0.255  1.0
  F  F13  1  0.897  0.897  0.783  1.0
  F  F14  1  0.562  0.562  0.758  1.0
  F  F15  1  0.792  0.106  0.219  1.0
  F  F16  1  0.462  0.773  0.270  1.0
  F  F17  1  0.563  0.872  0.746  1.0
  F  F18  1  0.437  0.128  0.254  1.0
  F  F19  1  0.538  0.227  0.730  1.0
  F  F20  1  0.208  0.894  0.781  1.0
  F  F21  1  0.103  0.103  0.217  1.0
  F  F22  1  0.228  0.228  0.745  1.0
  F  F23  1  0.438  0.438  0.242  1.0
  F  F24  1  0.227  0.538  0.730  1.0
  F  F25  1  0.128  0.437  0.254  1.0
  F  F26  1  0.106  0.792  0.219  1.0
[/CIF]
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The material structure described by Li2FeF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  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 Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  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 44-50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(4), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Li(2)F6 octahedra and corners with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the second Fe site, Fe(2) is bonded to two equivalent F(5) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with two equivalent Li(2)F6 octahedra and edges with four equivalent Li(1)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped 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 T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.761
_cell_length_b   8.761
_cell_length_c   4.508
_cell_angle_alpha   89.299
_cell_angle_beta   89.299
_cell_angle_gamma   59.355
_symmetry_Int_Tables_number   1
_cell_volume   297.649
_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  0.007  0.341  0.995  1.0
  Li  Li1  1  0.993  0.659  0.005  1.0
  Li  Li2  1  0.659  0.993  0.005  1.0
  Li  Li3  1  0.651  0.349  0.000  1.0
  Li  Li4  1  0.341  0.007  0.995  1.0
  Li  Li5  1  0.349  0.651  0.000  1.0
  Fe  Fe6  1  0.667  0.667  0.506  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Fe  Fe8  1  0.333  0.333  0.494  1.0
  F  F9  1  0.894  0.208  0.781  1.0
  F  F10  1  0.872  0.563  0.746  1.0
  F  F11  1  0.773  0.462  0.270  1.0
  F  F12  1  0.772  0.772  0.255  1.0
  F  F13  1  0.897  0.897  0.783  1.0
  F  F14  1  0.562  0.562  0.758  1.0
  F  F15  1  0.792  0.106  0.219  1.0
  F  F16  1  0.462  0.773  0.270  1.0
  F  F17  1  0.563  0.872  0.746  1.0
  F  F18  1  0.437  0.128  0.254  1.0
  F  F19  1  0.538  0.227  0.730  1.0
  F  F20  1  0.208  0.894  0.781  1.0
  F  F21  1  0.103  0.103  0.217  1.0
  F  F22  1  0.228  0.228  0.745  1.0
  F  F23  1  0.438  0.438  0.242  1.0
  F  F24  1  0.227  0.538  0.730  1.0
  F  F25  1  0.128  0.437  0.254  1.0
  F  F26  1  0.106  0.792  0.219  1.0
[/CIF]
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