The material structure described by Li3Fe4(OF3)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(3), one F(4), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one F(1), one F(3), one F(4), one F(5), and one F(7) atom. In the third Li site, Li(3) is bonded to one F(2), one F(4), one F(5), one F(6), one F(7), and one F(9) atom to form distorted LiF6 pentagonal pyramids that share corners with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-70°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one F(1), one F(3), one F(6), one F(7), and one F(9) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one F(1), one F(2), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Li(3)F6 pentagonal pyramids. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(5), one F(6), one F(7), and one F(8) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 tetrahedra that share corners with two equivalent F(7)Li2Fe2 tetrahedra, corners with two equivalent F(4)Li3Fe tetrahedra,  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(3)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(3), and one Fe(4) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom to form FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 tetrahedra,  a cornercorner with one F(4)Li3Fe tetrahedra,  an edgeedge with one O(2)LiFe3 tetrahedra,  an edgeedge with one F(7)Li2Fe2 tetrahedra, and  an edgeedge with one F(4)Li3Fe tetrahedra. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(1) atom to form FLi3Fe tetrahedra that share corners with two equivalent O(2)LiFe3 tetrahedra, corners with two equivalent F(7)Li2Fe2 tetrahedra,  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(3)Li2Fe2 trigonal pyramid. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one Fe(4) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Fe(2), and one Fe(4) atom to form FLi2Fe2 tetrahedra that share corners with two equivalent O(2)LiFe3 tetrahedra, corners with two equivalent F(4)Li3Fe tetrahedra, and  an edgeedge with one F(3)Li2Fe2 trigonal pyramid. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   6.009
_cell_length_c   6.038
_cell_angle_alpha   99.879
_cell_angle_beta   99.278
_cell_angle_gamma   98.917
_symmetry_Int_Tables_number   1
_cell_volume   206.303
_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
  Li  Li0  1  0.852  0.660  0.409  1.0
  Li  Li1  1  0.694  0.400  0.869  1.0
  Li  Li2  1  0.121  0.329  0.599  1.0
  Fe  Fe3  1  0.595  0.127  0.319  1.0
  Fe  Fe4  1  0.324  0.635  0.151  1.0
  Fe  Fe5  1  0.998  0.002  0.994  1.0
  Fe  Fe6  1  0.428  0.882  0.691  1.0
  O  O7  1  0.317  0.951  0.102  1.0
  O  O8  1  0.575  0.823  0.419  1.0
  O  O9  1  0.694  0.054  0.894  1.0
  F  F10  1  0.922  0.682  0.049  1.0
  F  F11  1  0.934  0.106  0.309  1.0
  F  F12  1  0.563  0.409  0.179  1.0
  F  F13  1  0.794  0.391  0.574  1.0
  F  F14  1  0.387  0.175  0.565  1.0
  F  F15  1  0.175  0.566  0.403  1.0
  F  F16  1  0.422  0.602  0.829  1.0
  F  F17  1  0.079  0.882  0.687  1.0
  F  F18  1  0.125  0.326  0.957  1.0
[/CIF]
.
The material structure described by Li3Fe4(OF3)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(3), one F(4), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one F(1), one F(3), one F(4), one F(5), and one F(7) atom. In the third Li site, Li(3) is bonded to one F(2), one F(4), one F(5), one F(6), one F(7), and one F(9) atom to form distorted LiF6 pentagonal pyramids that share corners with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-70°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one F(1), one F(3), one F(6), one F(7), and one F(9) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one F(1), one F(2), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with two equivalent Li(3)F6 pentagonal pyramids. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(5), one F(6), one F(7), and one F(8) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 tetrahedra that share corners with two equivalent F(7)Li2Fe2 tetrahedra, corners with two equivalent F(4)Li3Fe tetrahedra,  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(3)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(3), and one Fe(4) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom to form FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 tetrahedra,  a cornercorner with one F(4)Li3Fe tetrahedra,  an edgeedge with one O(2)LiFe3 tetrahedra,  an edgeedge with one F(7)Li2Fe2 tetrahedra, and  an edgeedge with one F(4)Li3Fe tetrahedra. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(1) atom to form FLi3Fe tetrahedra that share corners with two equivalent O(2)LiFe3 tetrahedra, corners with two equivalent F(7)Li2Fe2 tetrahedra,  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(3)Li2Fe2 trigonal pyramid. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one Fe(4) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Fe(2), and one Fe(4) atom to form FLi2Fe2 tetrahedra that share corners with two equivalent O(2)LiFe3 tetrahedra, corners with two equivalent F(4)Li3Fe tetrahedra, and  an edgeedge with one F(3)Li2Fe2 trigonal pyramid. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   6.009
_cell_length_c   6.038
_cell_angle_alpha   99.879
_cell_angle_beta   99.278
_cell_angle_gamma   98.917
_symmetry_Int_Tables_number   1
_cell_volume   206.303
_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
  Li  Li0  1  0.852  0.660  0.409  1.0
  Li  Li1  1  0.694  0.400  0.869  1.0
  Li  Li2  1  0.121  0.329  0.599  1.0
  Fe  Fe3  1  0.595  0.127  0.319  1.0
  Fe  Fe4  1  0.324  0.635  0.151  1.0
  Fe  Fe5  1  0.998  0.002  0.994  1.0
  Fe  Fe6  1  0.428  0.882  0.691  1.0
  O  O7  1  0.317  0.951  0.102  1.0
  O  O8  1  0.575  0.823  0.419  1.0
  O  O9  1  0.694  0.054  0.894  1.0
  F  F10  1  0.922  0.682  0.049  1.0
  F  F11  1  0.934  0.106  0.309  1.0
  F  F12  1  0.563  0.409  0.179  1.0
  F  F13  1  0.794  0.391  0.574  1.0
  F  F14  1  0.387  0.175  0.565  1.0
  F  F15  1  0.175  0.566  0.403  1.0
  F  F16  1  0.422  0.602  0.829  1.0
  F  F17  1  0.079  0.882  0.687  1.0
  F  F18  1  0.125  0.326  0.957  1.0
[/CIF]
.