The material structure described by Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(5)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(6)O3F tetrahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(4), two equivalent O(3), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(7)O2F2 tetrahedra,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(5)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one F(1), and one F(2) atom. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(6)O3F tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(4), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(7)O2F2 tetrahedra,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(5)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the seventh Li site, Li(7) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing LiO2F2 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(7)O2F2 tetrahedra,  a cornercorner with one Li(1)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(6), one Li(8), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), two equivalent Li(8), and one Fe(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Li(7), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLi5Fe pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Li(7), and one Fe(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Li(7), and one Li(8) atom. is represented by the CIF card [CIF]
data_Li8Fe(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.592
_cell_length_c   11.004
_cell_angle_alpha   101.613
_cell_angle_beta   84.811
_cell_angle_gamma   117.402
_symmetry_Int_Tables_number   1
_cell_volume   291.584
_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  0.715  0.564  0.815  1.0
  Li  Li1  1  0.437  0.665  0.966  1.0
  Li  Li2  1  0.369  0.196  0.686  1.0
  Li  Li3  1  0.085  0.589  0.665  1.0
  Li  Li4  1  0.574  0.034  0.175  1.0
  Li  Li5  1  0.263  0.132  0.311  1.0
  Li  Li6  1  0.042  0.274  0.832  1.0
  Li  Li7  1  0.282  0.834  0.453  1.0
  Li  Li8  1  0.718  0.166  0.547  1.0
  Li  Li9  1  0.958  0.726  0.168  1.0
  Li  Li10  1  0.737  0.868  0.689  1.0
  Li  Li11  1  0.631  0.804  0.314  1.0
  Li  Li12  1  0.426  0.966  0.825  1.0
  Li  Li13  1  0.915  0.411  0.335  1.0
  Li  Li14  1  0.563  0.335  0.034  1.0
  Li  Li15  1  0.285  0.436  0.185  1.0
  Fe  Fe16  1  0.000  0.000  0.000  1.0
  Fe  Fe17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.709  0.505  0.635  1.0
  O  O19  1  0.578  0.138  0.381  1.0
  O  O20  1  0.378  0.287  0.878  1.0
  O  O21  1  0.263  0.064  0.128  1.0
  O  O22  1  0.737  0.936  0.872  1.0
  O  O23  1  0.622  0.713  0.122  1.0
  O  O24  1  0.422  0.862  0.619  1.0
  O  O25  1  0.291  0.495  0.365  1.0
  F  F26  1  0.093  0.640  0.859  1.0
  F  F27  1  0.037  0.211  0.648  1.0
  F  F28  1  0.963  0.789  0.352  1.0
  F  F29  1  0.907  0.360  0.141  1.0
[/CIF]
.
The material structure described by Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(5)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(6)O3F tetrahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(4), two equivalent O(3), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(7)O2F2 tetrahedra,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(5)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one F(1), and one F(2) atom. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(6)O3F tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(4), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(7)O2F2 tetrahedra,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(5)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the seventh Li site, Li(7) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing LiO2F2 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(7)O2F2 tetrahedra,  a cornercorner with one Li(1)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(6), one Li(8), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), two equivalent Li(8), and one Fe(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Li(7), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLi5Fe pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Li(7), and one Fe(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Li(7), and one Li(8) atom. is represented by the CIF card [CIF]
data_Li8Fe(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.592
_cell_length_c   11.004
_cell_angle_alpha   101.613
_cell_angle_beta   84.811
_cell_angle_gamma   117.402
_symmetry_Int_Tables_number   1
_cell_volume   291.584
_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  0.715  0.564  0.815  1.0
  Li  Li1  1  0.437  0.665  0.966  1.0
  Li  Li2  1  0.369  0.196  0.686  1.0
  Li  Li3  1  0.085  0.589  0.665  1.0
  Li  Li4  1  0.574  0.034  0.175  1.0
  Li  Li5  1  0.263  0.132  0.311  1.0
  Li  Li6  1  0.042  0.274  0.832  1.0
  Li  Li7  1  0.282  0.834  0.453  1.0
  Li  Li8  1  0.718  0.166  0.547  1.0
  Li  Li9  1  0.958  0.726  0.168  1.0
  Li  Li10  1  0.737  0.868  0.689  1.0
  Li  Li11  1  0.631  0.804  0.314  1.0
  Li  Li12  1  0.426  0.966  0.825  1.0
  Li  Li13  1  0.915  0.411  0.335  1.0
  Li  Li14  1  0.563  0.335  0.034  1.0
  Li  Li15  1  0.285  0.436  0.185  1.0
  Fe  Fe16  1  0.000  0.000  0.000  1.0
  Fe  Fe17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.709  0.505  0.635  1.0
  O  O19  1  0.578  0.138  0.381  1.0
  O  O20  1  0.378  0.287  0.878  1.0
  O  O21  1  0.263  0.064  0.128  1.0
  O  O22  1  0.737  0.936  0.872  1.0
  O  O23  1  0.622  0.713  0.122  1.0
  O  O24  1  0.422  0.862  0.619  1.0
  O  O25  1  0.291  0.495  0.365  1.0
  F  F26  1  0.093  0.640  0.859  1.0
  F  F27  1  0.037  0.211  0.648  1.0
  F  F28  1  0.963  0.789  0.352  1.0
  F  F29  1  0.907  0.360  0.141  1.0
[/CIF]
.