The material 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 5-coordinate geometry to one O(2), one F(5), one F(6), one F(7), and one F(8) atom. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(3), one F(5), one F(6), and one F(7) atom to form distorted LiOF5 pentagonal pyramids that share  a cornercorner with one Fe(1)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F6 pentagonal pyramid,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(3)F6 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 45-61°. In the third Li site, Li(3) is bonded to one F(2), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form distorted LiF6 pentagonal pyramids that share corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(2)OF5 pentagonal pyramid,  a cornercorner with one Fe(2)O3F3 pentagonal pyramid,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(2)OF5 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(8) atom to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(2)OF5 pentagonal pyramid,  a cornercorner with one Fe(2)O3F3 pentagonal pyramid,  an edgeedge with one Li(3)F6 pentagonal pyramid,  an edgeedge with one Li(2)OF5 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 43-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(4), one F(7), and one F(9) atom to form distorted FeO3F3 pentagonal pyramids that share  a cornercorner with one Fe(1)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F6 pentagonal pyramid,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(3)F6 pentagonal pyramid, and  an edgeedge with one Li(2)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-57°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded to one O(3), one F(1), one F(2), one F(5), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(3)F6 pentagonal pyramids, corners with two equivalent Li(2)OF5 pentagonal pyramids, and corners with two equivalent Fe(2)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form OLiFe3 tetrahedra that share  a cornercorner with one O(2)LiFe3 tetrahedra, corners with two equivalent F(6)Li3Fe trigonal pyramids,  an edgeedge with one O(2)LiFe3 tetrahedra, and  an edgeedge with one F(7)Li3Fe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLiFe3 tetrahedra that share  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent F(7)Li3Fe tetrahedra,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(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 distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(3), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(3) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(7)Li3Fe tetrahedra, corners with two equivalent O(1)LiFe3 tetrahedra,  an edgeedge with one O(2)LiFe3 tetrahedra, and  an edgeedge with one F(7)Li3Fe tetrahedra. In the seventh F site, F(7) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(2) atom to form FLi3Fe tetrahedra that share corners with two equivalent O(2)LiFe3 tetrahedra,  a cornercorner with one F(6)Li3Fe trigonal pyramid,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Li3Fe4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   5.999
_cell_length_c   6.031
_cell_angle_alpha   98.698
_cell_angle_beta   99.104
_cell_angle_gamma   98.849
_symmetry_Int_Tables_number   1
_cell_volume   207.987
_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  0.695  0.416  0.875  1.0
  Li  Li1  1  0.859  0.655  0.384  1.0
  Li  Li2  1  0.610  0.151  0.338  1.0
  Fe  Fe3  1  0.392  0.836  0.644  1.0
  Fe  Fe4  1  0.145  0.359  0.620  1.0
  Fe  Fe5  1  0.320  0.577  0.125  1.0
  Fe  Fe6  1  0.999  0.012  0.005  1.0
  O  O7  1  0.197  0.585  0.407  1.0
  O  O8  1  0.405  0.597  0.821  1.0
  O  O9  1  0.106  0.309  0.938  1.0
  F  F10  1  0.066  0.885  0.699  1.0
  F  F11  1  0.305  0.931  0.122  1.0
  F  F12  1  0.608  0.827  0.426  1.0
  F  F13  1  0.380  0.160  0.568  1.0
  F  F14  1  0.885  0.705  0.056  1.0
  F  F15  1  0.573  0.406  0.182  1.0
  F  F16  1  0.825  0.420  0.598  1.0
  F  F17  1  0.675  0.040  0.875  1.0
  F  F18  1  0.956  0.130  0.318  1.0
[/CIF]
.
The material 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 5-coordinate geometry to one O(2), one F(5), one F(6), one F(7), and one F(8) atom. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(3), one F(5), one F(6), and one F(7) atom to form distorted LiOF5 pentagonal pyramids that share  a cornercorner with one Fe(1)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F6 pentagonal pyramid,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(3)F6 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 45-61°. In the third Li site, Li(3) is bonded to one F(2), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form distorted LiF6 pentagonal pyramids that share corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(2)OF5 pentagonal pyramid,  a cornercorner with one Fe(2)O3F3 pentagonal pyramid,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(2)OF5 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(8) atom to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(2)OF5 pentagonal pyramid,  a cornercorner with one Fe(2)O3F3 pentagonal pyramid,  an edgeedge with one Li(3)F6 pentagonal pyramid,  an edgeedge with one Li(2)OF5 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 43-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(4), one F(7), and one F(9) atom to form distorted FeO3F3 pentagonal pyramids that share  a cornercorner with one Fe(1)O2F4 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  a cornercorner with one Li(3)F6 pentagonal pyramid,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(3)F6 pentagonal pyramid, and  an edgeedge with one Li(2)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-57°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded to one O(3), one F(1), one F(2), one F(5), one F(8), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(3)F6 pentagonal pyramids, corners with two equivalent Li(2)OF5 pentagonal pyramids, and corners with two equivalent Fe(2)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form OLiFe3 tetrahedra that share  a cornercorner with one O(2)LiFe3 tetrahedra, corners with two equivalent F(6)Li3Fe trigonal pyramids,  an edgeedge with one O(2)LiFe3 tetrahedra, and  an edgeedge with one F(7)Li3Fe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLiFe3 tetrahedra that share  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent F(7)Li3Fe tetrahedra,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(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 distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(3), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(3) atom to form distorted FLi3Fe trigonal pyramids that share  a cornercorner with one F(7)Li3Fe tetrahedra, corners with two equivalent O(1)LiFe3 tetrahedra,  an edgeedge with one O(2)LiFe3 tetrahedra, and  an edgeedge with one F(7)Li3Fe tetrahedra. In the seventh F site, F(7) is bonded to one Li(1), one Li(2), one Li(3), and one Fe(2) atom to form FLi3Fe tetrahedra that share corners with two equivalent O(2)LiFe3 tetrahedra,  a cornercorner with one F(6)Li3Fe trigonal pyramid,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(6)Li3Fe trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Li3Fe4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   5.999
_cell_length_c   6.031
_cell_angle_alpha   98.698
_cell_angle_beta   99.104
_cell_angle_gamma   98.849
_symmetry_Int_Tables_number   1
_cell_volume   207.987
_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  0.695  0.416  0.875  1.0
  Li  Li1  1  0.859  0.655  0.384  1.0
  Li  Li2  1  0.610  0.151  0.338  1.0
  Fe  Fe3  1  0.392  0.836  0.644  1.0
  Fe  Fe4  1  0.145  0.359  0.620  1.0
  Fe  Fe5  1  0.320  0.577  0.125  1.0
  Fe  Fe6  1  0.999  0.012  0.005  1.0
  O  O7  1  0.197  0.585  0.407  1.0
  O  O8  1  0.405  0.597  0.821  1.0
  O  O9  1  0.106  0.309  0.938  1.0
  F  F10  1  0.066  0.885  0.699  1.0
  F  F11  1  0.305  0.931  0.122  1.0
  F  F12  1  0.608  0.827  0.426  1.0
  F  F13  1  0.380  0.160  0.568  1.0
  F  F14  1  0.885  0.705  0.056  1.0
  F  F15  1  0.573  0.406  0.182  1.0
  F  F16  1  0.825  0.420  0.598  1.0
  F  F17  1  0.675  0.040  0.875  1.0
  F  F18  1  0.956  0.130  0.318  1.0
[/CIF]
.