The material 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 F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with three equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(2)O2F2 tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(4), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(4)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O2F2 tetrahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(4)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with three equivalent Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O2F2 tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one F(2) atom. In the seventh Li site, Li(7) is bonded to one O(1), two equivalent O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(4)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the eighth Li site, Li(8) is bonded to one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(2)O2F2 tetrahedra,  an edgeedge with one Li(3)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 square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) 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(7), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li5Fe octahedra, corners with two equivalent F(2)Li5 trigonal bipyramids,  an edgeedge with one O(2)Li5Fe octahedra, edges with three equivalent O(3)Li5Fe octahedra,  an edgeedge with one F(1)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li5Fe octahedra, corners with two equivalent F(1)Li5 trigonal bipyramids,  an edgeedge with one O(1)Li5Fe octahedra, edges with three equivalent O(4)Li5Fe octahedra,  an edgeedge with one F(1)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Li(6), two equivalent Li(7), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one F(1)Li5 trigonal bipyramid, corners with three equivalent F(2)Li5 trigonal bipyramids,  an edgeedge with one O(3)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), two equivalent Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(4)Li5Fe octahedra,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with three equivalent F(1)Li5 trigonal bipyramids,  an edgeedge with one O(4)Li5Fe octahedra, edges with three equivalent O(2)Li5Fe octahedra, and  an edgeedge with one F(1)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), and one Li(8) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(3)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent O(4)Li5Fe octahedra,  an edgeedge with one O(1)Li5Fe octahedra,  an edgeedge with one O(2)Li5Fe octahedra,  an edgeedge with one O(4)Li5Fe octahedra, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-66°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), and one Li(7) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(4)Li5Fe octahedra, corners with two equivalent O(1)Li5Fe octahedra, corners with three equivalent O(3)Li5Fe octahedra,  an edgeedge with one O(1)Li5Fe octahedra,  an edgeedge with one O(2)Li5Fe octahedra,  an edgeedge with one O(3)Li5Fe octahedra, and  an edgeedge with one F(1)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-66°. is represented by the CIF file [CIF]
data_Li8Fe(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.366
_cell_length_c   6.123
_cell_angle_alpha   104.487
_cell_angle_beta   92.161
_cell_angle_gamma   114.222
_symmetry_Int_Tables_number   1
_cell_volume   153.489
_cell_formula_units_Z   1
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
  F  F0  1  0.445  0.604  0.314  1.0
  F  F1  1  0.555  0.396  0.686  1.0
  Fe  Fe2  1  1.000  1.000  1.000  1.0
  Li  Li3  1  0.515  0.725  0.653  1.0
  Li  Li4  1  0.485  0.275  0.347  1.0
  Li  Li5  1  0.805  0.959  0.386  1.0
  Li  Li6  1  0.195  0.041  0.615  1.0
  Li  Li7  1  0.054  0.548  0.287  1.0
  Li  Li8  1  0.946  0.452  0.713  1.0
  Li  Li9  1  0.604  0.174  0.900  1.0
  Li  Li10  1  0.396  0.826  0.100  1.0
  O  O11  1  0.870  0.077  0.723  1.0
  O  O12  1  0.130  0.923  0.277  1.0
  O  O13  1  0.241  0.822  0.805  1.0
  O  O14  1  0.759  0.178  0.195  1.0
[/CIF]
.
The material 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 F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with three equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(2)O2F2 tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(4), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(4)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(7)O3F tetrahedra, corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O2F2 tetrahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(4)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(7)O3F tetrahedra, corners with three equivalent Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O2F2 tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one F(1) atom. In the sixth Li site, Li(6) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one F(2) atom. In the seventh Li site, Li(7) is bonded to one O(1), two equivalent O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(4)O3F tetrahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(4)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the eighth Li site, Li(8) is bonded to one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)O3F tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(2)O2F2 tetrahedra,  an edgeedge with one Li(3)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 square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) 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(7), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li5Fe octahedra, corners with two equivalent F(2)Li5 trigonal bipyramids,  an edgeedge with one O(2)Li5Fe octahedra, edges with three equivalent O(3)Li5Fe octahedra,  an edgeedge with one F(1)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li5Fe octahedra, corners with two equivalent F(1)Li5 trigonal bipyramids,  an edgeedge with one O(1)Li5Fe octahedra, edges with three equivalent O(4)Li5Fe octahedra,  an edgeedge with one F(1)Li5 trigonal bipyramid, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Li(6), two equivalent Li(7), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(3)Li5Fe octahedra,  a cornercorner with one F(1)Li5 trigonal bipyramid, corners with three equivalent F(2)Li5 trigonal bipyramids,  an edgeedge with one O(3)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), two equivalent Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(2)Li5Fe octahedra,  a cornercorner with one O(4)Li5Fe octahedra,  a cornercorner with one F(2)Li5 trigonal bipyramid, corners with three equivalent F(1)Li5 trigonal bipyramids,  an edgeedge with one O(4)Li5Fe octahedra, edges with three equivalent O(2)Li5Fe octahedra, and  an edgeedge with one F(1)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-54°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), and one Li(8) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(3)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent O(4)Li5Fe octahedra,  an edgeedge with one O(1)Li5Fe octahedra,  an edgeedge with one O(2)Li5Fe octahedra,  an edgeedge with one O(4)Li5Fe octahedra, and  an edgeedge with one F(2)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-66°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(6), and one Li(7) atom to form distorted FLi5 trigonal bipyramids that share  a cornercorner with one O(4)Li5Fe octahedra, corners with two equivalent O(1)Li5Fe octahedra, corners with three equivalent O(3)Li5Fe octahedra,  an edgeedge with one O(1)Li5Fe octahedra,  an edgeedge with one O(2)Li5Fe octahedra,  an edgeedge with one O(3)Li5Fe octahedra, and  an edgeedge with one F(1)Li5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-66°. is represented by the CIF file [CIF]
data_Li8Fe(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.366
_cell_length_c   6.123
_cell_angle_alpha   104.487
_cell_angle_beta   92.161
_cell_angle_gamma   114.222
_symmetry_Int_Tables_number   1
_cell_volume   153.489
_cell_formula_units_Z   1
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
  F  F0  1  0.445  0.604  0.314  1.0
  F  F1  1  0.555  0.396  0.686  1.0
  Fe  Fe2  1  1.000  1.000  1.000  1.0
  Li  Li3  1  0.515  0.725  0.653  1.0
  Li  Li4  1  0.485  0.275  0.347  1.0
  Li  Li5  1  0.805  0.959  0.386  1.0
  Li  Li6  1  0.195  0.041  0.615  1.0
  Li  Li7  1  0.054  0.548  0.287  1.0
  Li  Li8  1  0.946  0.452  0.713  1.0
  Li  Li9  1  0.604  0.174  0.900  1.0
  Li  Li10  1  0.396  0.826  0.100  1.0
  O  O11  1  0.870  0.077  0.723  1.0
  O  O12  1  0.130  0.923  0.277  1.0
  O  O13  1  0.241  0.822  0.805  1.0
  O  O14  1  0.759  0.178  0.195  1.0
[/CIF]
.