The material structure described by Li2FeF4 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(4), one F(5), one F(7), and one F(8) atom to form LiF6 octahedra that share corners with three equivalent Fe(1)F5 trigonal bipyramids and corners with three equivalent Fe(2)F5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(2), one F(4), one F(5), and one F(7) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(3), one F(5), and one F(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one F(2), one F(4), one F(6), and one F(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form distorted FeF5 trigonal bipyramids that share corners with three equivalent Li(1)F6 octahedra and  an edgeedge with one Fe(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-49°. In the second Fe site, Fe(2) is bonded to one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form distorted FeF5 trigonal bipyramids that share corners with three equivalent Li(1)F6 octahedra and  an edgeedge with one Fe(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-46°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one Fe(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one Fe(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   5.858
_cell_length_c   5.878
_cell_angle_alpha   67.807
_cell_angle_beta   87.791
_cell_angle_gamma   88.174
_symmetry_Int_Tables_number   1
_cell_volume   176.160
_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  1.000  0.981  0.018  1.0
  Li  Li1  1  0.499  0.013  0.993  1.0
  Li  Li2  1  0.183  0.767  0.773  1.0
  Li  Li3  1  0.820  0.235  0.224  1.0
  Fe  Fe4  1  0.704  0.619  0.611  1.0
  Fe  Fe5  1  0.296  0.382  0.388  1.0
  F  F6  1  0.843  0.811  0.800  1.0
  F  F7  1  0.735  0.901  0.281  1.0
  F  F8  1  0.329  0.600  0.603  1.0
  F  F9  1  0.734  0.294  0.898  1.0
  F  F10  1  0.255  0.710  0.106  1.0
  F  F11  1  0.671  0.400  0.396  1.0
  F  F12  1  0.273  0.096  0.714  1.0
  F  F13  1  0.160  0.191  0.194  1.0
[/CIF]
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The material structure described by Li2FeF4 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(4), one F(5), one F(7), and one F(8) atom to form LiF6 octahedra that share corners with three equivalent Fe(1)F5 trigonal bipyramids and corners with three equivalent Fe(2)F5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(2), one F(4), one F(5), and one F(7) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(3), one F(5), and one F(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one F(2), one F(4), one F(6), and one F(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form distorted FeF5 trigonal bipyramids that share corners with three equivalent Li(1)F6 octahedra and  an edgeedge with one Fe(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-49°. In the second Fe site, Fe(2) is bonded to one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form distorted FeF5 trigonal bipyramids that share corners with three equivalent Li(1)F6 octahedra and  an edgeedge with one Fe(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-46°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one Fe(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one Fe(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   5.858
_cell_length_c   5.878
_cell_angle_alpha   67.807
_cell_angle_beta   87.791
_cell_angle_gamma   88.174
_symmetry_Int_Tables_number   1
_cell_volume   176.160
_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  1.000  0.981  0.018  1.0
  Li  Li1  1  0.499  0.013  0.993  1.0
  Li  Li2  1  0.183  0.767  0.773  1.0
  Li  Li3  1  0.820  0.235  0.224  1.0
  Fe  Fe4  1  0.704  0.619  0.611  1.0
  Fe  Fe5  1  0.296  0.382  0.388  1.0
  F  F6  1  0.843  0.811  0.800  1.0
  F  F7  1  0.735  0.901  0.281  1.0
  F  F8  1  0.329  0.600  0.603  1.0
  F  F9  1  0.734  0.294  0.898  1.0
  F  F10  1  0.255  0.710  0.106  1.0
  F  F11  1  0.671  0.400  0.396  1.0
  F  F12  1  0.273  0.096  0.714  1.0
  F  F13  1  0.160  0.191  0.194  1.0
[/CIF]
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