The crystal structure described by Li4Fe(OF)2 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one F(2), and two equivalent F(1) atoms to form distorted LiO2F3 trigonal bipyramids that share corners with two equivalent Li(1)O2F3 trigonal bipyramids,  a cornercorner with one Li(3)O3F trigonal pyramid, corners with four equivalent Li(4)O3F trigonal pyramids, edges with three equivalent Li(2)O2F3 trigonal bipyramids, and edges with two equivalent Li(3)O3F trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one F(1), and two equivalent F(2) atoms to form LiO2F3 trigonal bipyramids that share corners with two equivalent Li(2)O2F3 trigonal bipyramids,  a cornercorner with one Li(4)O3F trigonal pyramid, corners with four equivalent Li(3)O3F trigonal pyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(4)O3F trigonal pyramids. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(1)O2F3 trigonal bipyramid, corners with four equivalent Li(2)O2F3 trigonal bipyramids, corners with two equivalent Li(3)O3F trigonal pyramids, edges with two equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(4)O3F trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(2)O2F3 trigonal bipyramid, corners with four equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(4)O3F trigonal pyramids, edges with two equivalent Li(2)O2F3 trigonal bipyramids, and edges with two equivalent Li(3)O3F trigonal pyramids. Fe(1) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li5Fe octahedra, corners with two equivalent O(1)Li5Fe octahedra, corners with three equivalent F(2)Li4Fe trigonal bipyramids, edges with three equivalent O(2)Li5Fe octahedra,  an edgeedge with one F(2)Li4Fe trigonal bipyramid, and edges with three equivalent F(1)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-39°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent F(1)Li4Fe trigonal bipyramids, edges with three equivalent O(1)Li5Fe octahedra,  an edgeedge with one F(1)Li4Fe trigonal bipyramid, and edges with three equivalent F(2)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-39°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Fe(1) atom to form FLi4Fe trigonal bipyramids that share corners with three equivalent O(2)Li5Fe octahedra,  a cornercorner with one F(2)Li4Fe trigonal bipyramid, corners with two equivalent F(1)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and edges with two equivalent F(2)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-66°. In the second F site, F(2) is bonded to one Li(1), one Li(4), two equivalent Li(2), and one Fe(1) atom to form FLi4Fe trigonal bipyramids that share corners with three equivalent O(1)Li5Fe octahedra,  a cornercorner with one F(1)Li4Fe trigonal bipyramid, corners with two equivalent F(2)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li5Fe octahedra, edges with three equivalent O(2)Li5Fe octahedra, and edges with two equivalent F(1)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-66°. is represented by the CIF file [CIF]
data_Li4Fe(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.661
_cell_length_b   5.313
_cell_length_c   5.616
_cell_angle_alpha   73.895
_cell_angle_beta   70.992
_cell_angle_gamma   69.881
_symmetry_Int_Tables_number   1
_cell_volume   95.279
_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  0.742  0.158  0.354  1.0
  F  F1  1  0.253  0.839  0.650  1.0
  Fe  Fe2  1  0.996  0.999  0.002  1.0
  Li  Li3  1  0.137  0.246  0.474  1.0
  Li  Li4  1  0.856  0.749  0.532  1.0
  Li  Li5  1  0.662  0.519  0.152  1.0
  Li  Li6  1  0.331  0.478  0.854  1.0
  O  O7  1  0.084  0.634  0.193  1.0
  O  O8  1  0.909  0.365  0.811  1.0
[/CIF]
.
The crystal structure described by Li4Fe(OF)2 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one F(2), and two equivalent F(1) atoms to form distorted LiO2F3 trigonal bipyramids that share corners with two equivalent Li(1)O2F3 trigonal bipyramids,  a cornercorner with one Li(3)O3F trigonal pyramid, corners with four equivalent Li(4)O3F trigonal pyramids, edges with three equivalent Li(2)O2F3 trigonal bipyramids, and edges with two equivalent Li(3)O3F trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one F(1), and two equivalent F(2) atoms to form LiO2F3 trigonal bipyramids that share corners with two equivalent Li(2)O2F3 trigonal bipyramids,  a cornercorner with one Li(4)O3F trigonal pyramid, corners with four equivalent Li(3)O3F trigonal pyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(4)O3F trigonal pyramids. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(1)O2F3 trigonal bipyramid, corners with four equivalent Li(2)O2F3 trigonal bipyramids, corners with two equivalent Li(3)O3F trigonal pyramids, edges with two equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(4)O3F trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(2)O2F3 trigonal bipyramid, corners with four equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(4)O3F trigonal pyramids, edges with two equivalent Li(2)O2F3 trigonal bipyramids, and edges with two equivalent Li(3)O3F trigonal pyramids. Fe(1) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li5Fe octahedra, corners with two equivalent O(1)Li5Fe octahedra, corners with three equivalent F(2)Li4Fe trigonal bipyramids, edges with three equivalent O(2)Li5Fe octahedra,  an edgeedge with one F(2)Li4Fe trigonal bipyramid, and edges with three equivalent F(1)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-39°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with three equivalent F(1)Li4Fe trigonal bipyramids, edges with three equivalent O(1)Li5Fe octahedra,  an edgeedge with one F(1)Li4Fe trigonal bipyramid, and edges with three equivalent F(2)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-39°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Fe(1) atom to form FLi4Fe trigonal bipyramids that share corners with three equivalent O(2)Li5Fe octahedra,  a cornercorner with one F(2)Li4Fe trigonal bipyramid, corners with two equivalent F(1)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and edges with two equivalent F(2)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-66°. In the second F site, F(2) is bonded to one Li(1), one Li(4), two equivalent Li(2), and one Fe(1) atom to form FLi4Fe trigonal bipyramids that share corners with three equivalent O(1)Li5Fe octahedra,  a cornercorner with one F(1)Li4Fe trigonal bipyramid, corners with two equivalent F(2)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li5Fe octahedra, edges with three equivalent O(2)Li5Fe octahedra, and edges with two equivalent F(1)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-66°. is represented by the CIF file [CIF]
data_Li4Fe(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.661
_cell_length_b   5.313
_cell_length_c   5.616
_cell_angle_alpha   73.895
_cell_angle_beta   70.992
_cell_angle_gamma   69.881
_symmetry_Int_Tables_number   1
_cell_volume   95.279
_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  0.742  0.158  0.354  1.0
  F  F1  1  0.253  0.839  0.650  1.0
  Fe  Fe2  1  0.996  0.999  0.002  1.0
  Li  Li3  1  0.137  0.246  0.474  1.0
  Li  Li4  1  0.856  0.749  0.532  1.0
  Li  Li5  1  0.662  0.519  0.152  1.0
  Li  Li6  1  0.331  0.478  0.854  1.0
  O  O7  1  0.084  0.634  0.193  1.0
  O  O8  1  0.909  0.365  0.811  1.0
[/CIF]
.