The crystal 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 to one F(1), one F(2), one F(3), one F(5), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra and corners with two equivalent Fe(2)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-59°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one O(2), one F(2), one F(4), one F(6), one F(7), one F(8), and one F(9) atom. 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 O(3), one F(1), one F(6), and one F(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted FeO3F3 pentagonal pyramids that share  a cornercorner with one Fe(3)O2F4 octahedra, corners with two equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one F(3), one F(6), one F(7), and one F(9) atom to form distorted FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra,  a cornercorner with one Fe(2)O3F3 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-59°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(4), one F(5), and one F(7) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form OFe4 trigonal pyramids that share  a cornercorner with one O(3)LiFe3 tetrahedra,  a cornercorner with one O(2)LiFe3 trigonal pyramid, corners with two equivalent F(6)Li2Fe2 trigonal pyramids,  an edgeedge with one O(3)LiFe3 tetrahedra, and  an edgeedge with one O(2)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(3), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted OLiFe3 trigonal pyramids that share corners with two equivalent O(3)LiFe3 tetrahedra,  a cornercorner with one O(1)Fe4 trigonal pyramid,  an edgeedge with one O(1)Fe4 trigonal pyramid, and  an edgeedge with one F(6)Li2Fe2 trigonal pyramid. In the third O site, O(3) 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(1)Fe4 trigonal pyramid,  a cornercorner with one F(6)Li2Fe2 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Fe4 trigonal pyramid, and  an edgeedge with one F(6)Li2Fe2 trigonal pyramid. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a 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(2), one Li(3), one Fe(1), and one Fe(3) atom to form FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(3)LiFe3 tetrahedra, corners with two equivalent O(1)Fe4 trigonal pyramids,  an edgeedge with one O(3)LiFe3 tetrahedra, and  an edgeedge with one O(2)LiFe3 trigonal pyramid. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Li3Fe4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.924
_cell_length_b   5.993
_cell_length_c   6.081
_cell_angle_alpha   99.715
_cell_angle_beta   99.858
_cell_angle_gamma   99.625
_symmetry_Int_Tables_number   1
_cell_volume   205.336
_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  0.009  0.994  0.003  1.0
  Li  Li1  1  0.869  0.681  0.392  1.0
  Li  Li2  1  0.295  0.602  0.119  1.0
  Fe  Fe3  1  0.666  0.410  0.846  1.0
  Fe  Fe4  1  0.142  0.341  0.617  1.0
  Fe  Fe5  1  0.607  0.150  0.347  1.0
  Fe  Fe6  1  0.392  0.863  0.682  1.0
  O  O7  1  0.399  0.171  0.579  1.0
  O  O8  1  0.418  0.592  0.806  1.0
  O  O9  1  0.819  0.403  0.588  1.0
  F  F10  1  0.680  0.069  0.894  1.0
  F  F11  1  0.105  0.306  0.928  1.0
  F  F12  1  0.936  0.104  0.317  1.0
  F  F13  1  0.186  0.577  0.405  1.0
  F  F14  1  0.071  0.881  0.690  1.0
  F  F15  1  0.571  0.397  0.171  1.0
  F  F16  1  0.606  0.836  0.450  1.0
  F  F17  1  0.889  0.671  0.047  1.0
  F  F18  1  0.342  0.954  0.117  1.0
[/CIF]
.
The crystal 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 to one F(1), one F(2), one F(3), one F(5), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Fe(3)O2F4 octahedra and corners with two equivalent Fe(2)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-59°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one O(2), one F(2), one F(4), one F(6), one F(7), one F(8), and one F(9) atom. 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 O(3), one F(1), one F(6), and one F(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted FeO3F3 pentagonal pyramids that share  a cornercorner with one Fe(3)O2F4 octahedra, corners with two equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one F(3), one F(6), one F(7), and one F(9) atom to form distorted FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra,  a cornercorner with one Fe(2)O3F3 pentagonal pyramid, and  an edgeedge with one Fe(2)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 47-59°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(4), one F(5), and one F(7) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form OFe4 trigonal pyramids that share  a cornercorner with one O(3)LiFe3 tetrahedra,  a cornercorner with one O(2)LiFe3 trigonal pyramid, corners with two equivalent F(6)Li2Fe2 trigonal pyramids,  an edgeedge with one O(3)LiFe3 tetrahedra, and  an edgeedge with one O(2)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(3), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted OLiFe3 trigonal pyramids that share corners with two equivalent O(3)LiFe3 tetrahedra,  a cornercorner with one O(1)Fe4 trigonal pyramid,  an edgeedge with one O(1)Fe4 trigonal pyramid, and  an edgeedge with one F(6)Li2Fe2 trigonal pyramid. In the third O site, O(3) 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(1)Fe4 trigonal pyramid,  a cornercorner with one F(6)Li2Fe2 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Fe4 trigonal pyramid, and  an edgeedge with one F(6)Li2Fe2 trigonal pyramid. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a 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(2), one Li(3), one Fe(1), and one Fe(3) atom to form FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(3)LiFe3 tetrahedra, corners with two equivalent O(1)Fe4 trigonal pyramids,  an edgeedge with one O(3)LiFe3 tetrahedra, and  an edgeedge with one O(2)LiFe3 trigonal pyramid. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Li3Fe4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.924
_cell_length_b   5.993
_cell_length_c   6.081
_cell_angle_alpha   99.715
_cell_angle_beta   99.858
_cell_angle_gamma   99.625
_symmetry_Int_Tables_number   1
_cell_volume   205.336
_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  0.009  0.994  0.003  1.0
  Li  Li1  1  0.869  0.681  0.392  1.0
  Li  Li2  1  0.295  0.602  0.119  1.0
  Fe  Fe3  1  0.666  0.410  0.846  1.0
  Fe  Fe4  1  0.142  0.341  0.617  1.0
  Fe  Fe5  1  0.607  0.150  0.347  1.0
  Fe  Fe6  1  0.392  0.863  0.682  1.0
  O  O7  1  0.399  0.171  0.579  1.0
  O  O8  1  0.418  0.592  0.806  1.0
  O  O9  1  0.819  0.403  0.588  1.0
  F  F10  1  0.680  0.069  0.894  1.0
  F  F11  1  0.105  0.306  0.928  1.0
  F  F12  1  0.936  0.104  0.317  1.0
  F  F13  1  0.186  0.577  0.405  1.0
  F  F14  1  0.071  0.881  0.690  1.0
  F  F15  1  0.571  0.397  0.171  1.0
  F  F16  1  0.606  0.836  0.450  1.0
  F  F17  1  0.889  0.671  0.047  1.0
  F  F18  1  0.342  0.954  0.117  1.0
[/CIF]
.