The structure described by Li2Fe4OF8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(5), and one F(7) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(2)O2F3 trigonal bipyramids, corners with two equivalent Fe(1)OF4 trigonal bipyramids, and corners with two equivalent Fe(4)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 48-61°. In the second Li site, Li(2) is bonded to one F(3), one F(4), one F(6), and one F(8) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(3)OF5 octahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid, corners with two equivalent Fe(1)OF4 trigonal bipyramids, and corners with two equivalent Fe(4)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-62°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF4 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid,  a cornercorner with one Fe(4)OF4 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid, and  an edgeedge with one Fe(4)OF4 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(6), and one F(7) atom to form FeO2F3 trigonal bipyramids that share  a cornercorner with one Fe(3)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  a cornercorner with one Fe(1)OF4 trigonal bipyramid,  a cornercorner with one Fe(4)OF4 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid,  an edgeedge with one Fe(1)OF4 trigonal bipyramid, and  an edgeedge with one Fe(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the third Fe site, Fe(3) is bonded to one O(1), one F(3), one F(6), one F(8), and two equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid,  an edgeedge with one Fe(1)OF4 trigonal bipyramid, and  an edgeedge with one Fe(4)OF4 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF4 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid,  a cornercorner with one Fe(1)OF4 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid, and  an edgeedge with one Fe(1)OF4 trigonal bipyramid. O(1) is bonded to one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form edge-sharing OFe5 trigonal bipyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe4OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.558
_cell_length_b   8.039
_cell_length_c   9.144
_cell_angle_alpha   67.343
_cell_angle_beta   70.157
_cell_angle_gamma   74.126
_symmetry_Int_Tables_number   1
_cell_volume   412.741
_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  0.263  0.258  0.661  1.0
  Li  Li1  1  0.402  0.715  0.063  1.0
  Li  Li2  1  0.598  0.285  0.937  1.0
  Li  Li3  1  0.737  0.742  0.339  1.0
  Fe  Fe4  1  0.693  0.328  0.278  1.0
  Fe  Fe5  1  0.137  0.881  0.412  1.0
  Fe  Fe6  1  0.932  0.888  0.917  1.0
  Fe  Fe7  1  0.849  0.647  0.740  1.0
  Fe  Fe8  1  0.151  0.353  0.260  1.0
  Fe  Fe9  1  0.068  0.112  0.083  1.0
  Fe  Fe10  1  0.863  0.119  0.588  1.0
  Fe  Fe11  1  0.307  0.672  0.722  1.0
  O  O12  1  0.036  0.859  0.672  1.0
  O  O13  1  0.964  0.141  0.328  1.0
  F  F14  1  0.842  0.931  0.143  1.0
  F  F15  1  0.432  0.764  0.463  1.0
  F  F16  1  0.795  0.314  0.038  1.0
  F  F17  1  0.411  0.475  0.222  1.0
  F  F18  1  0.153  0.477  0.720  1.0
  F  F19  1  0.288  0.885  0.173  1.0
  F  F20  1  0.118  0.265  0.509  1.0
  F  F21  1  0.300  0.273  0.057  1.0
  F  F22  1  0.700  0.727  0.943  1.0
  F  F23  1  0.882  0.735  0.491  1.0
  F  F24  1  0.712  0.115  0.827  1.0
  F  F25  1  0.847  0.523  0.280  1.0
  F  F26  1  0.589  0.525  0.778  1.0
  F  F27  1  0.205  0.686  0.962  1.0
  F  F28  1  0.568  0.236  0.537  1.0
  F  F29  1  0.158  0.069  0.857  1.0
[/CIF]
.
The structure described by Li2Fe4OF8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(5), and one F(7) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Fe(2)O2F3 trigonal bipyramids, corners with two equivalent Fe(1)OF4 trigonal bipyramids, and corners with two equivalent Fe(4)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 48-61°. In the second Li site, Li(2) is bonded to one F(3), one F(4), one F(6), and one F(8) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(3)OF5 octahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid, corners with two equivalent Fe(1)OF4 trigonal bipyramids, and corners with two equivalent Fe(4)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-62°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF4 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid,  a cornercorner with one Fe(4)OF4 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid, and  an edgeedge with one Fe(4)OF4 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(6), and one F(7) atom to form FeO2F3 trigonal bipyramids that share  a cornercorner with one Fe(3)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  a cornercorner with one Fe(1)OF4 trigonal bipyramid,  a cornercorner with one Fe(4)OF4 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid,  an edgeedge with one Fe(1)OF4 trigonal bipyramid, and  an edgeedge with one Fe(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the third Fe site, Fe(3) is bonded to one O(1), one F(3), one F(6), one F(8), and two equivalent F(1) atoms to form FeOF5 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid,  an edgeedge with one Fe(1)OF4 trigonal bipyramid, and  an edgeedge with one Fe(4)OF4 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF4 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(2)O2F3 trigonal bipyramid,  a cornercorner with one Fe(1)OF4 trigonal bipyramid,  an edgeedge with one Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F3 trigonal bipyramid, and  an edgeedge with one Fe(1)OF4 trigonal bipyramid. O(1) is bonded to one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form edge-sharing OFe5 trigonal bipyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe4OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.558
_cell_length_b   8.039
_cell_length_c   9.144
_cell_angle_alpha   67.343
_cell_angle_beta   70.157
_cell_angle_gamma   74.126
_symmetry_Int_Tables_number   1
_cell_volume   412.741
_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  0.263  0.258  0.661  1.0
  Li  Li1  1  0.402  0.715  0.063  1.0
  Li  Li2  1  0.598  0.285  0.937  1.0
  Li  Li3  1  0.737  0.742  0.339  1.0
  Fe  Fe4  1  0.693  0.328  0.278  1.0
  Fe  Fe5  1  0.137  0.881  0.412  1.0
  Fe  Fe6  1  0.932  0.888  0.917  1.0
  Fe  Fe7  1  0.849  0.647  0.740  1.0
  Fe  Fe8  1  0.151  0.353  0.260  1.0
  Fe  Fe9  1  0.068  0.112  0.083  1.0
  Fe  Fe10  1  0.863  0.119  0.588  1.0
  Fe  Fe11  1  0.307  0.672  0.722  1.0
  O  O12  1  0.036  0.859  0.672  1.0
  O  O13  1  0.964  0.141  0.328  1.0
  F  F14  1  0.842  0.931  0.143  1.0
  F  F15  1  0.432  0.764  0.463  1.0
  F  F16  1  0.795  0.314  0.038  1.0
  F  F17  1  0.411  0.475  0.222  1.0
  F  F18  1  0.153  0.477  0.720  1.0
  F  F19  1  0.288  0.885  0.173  1.0
  F  F20  1  0.118  0.265  0.509  1.0
  F  F21  1  0.300  0.273  0.057  1.0
  F  F22  1  0.700  0.727  0.943  1.0
  F  F23  1  0.882  0.735  0.491  1.0
  F  F24  1  0.712  0.115  0.827  1.0
  F  F25  1  0.847  0.523  0.280  1.0
  F  F26  1  0.589  0.525  0.778  1.0
  F  F27  1  0.205  0.686  0.962  1.0
  F  F28  1  0.568  0.236  0.537  1.0
  F  F29  1  0.158  0.069  0.857  1.0
[/CIF]
.