The structure described by LiFe3OF5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(3)OF5 pentagonal pyramid,  a cornercorner with one Fe(5)OF5 pentagonal pyramid,  a cornercorner with one Fe(6)OF5 pentagonal pyramid,  an edgeedge with one Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)OF5 pentagonal pyramid,  an edgeedge with one Fe(5)OF5 pentagonal pyramid, and  an edgeedge with one Fe(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 34°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(3)OF5 pentagonal pyramid,  a cornercorner with one Fe(5)OF5 pentagonal pyramid,  a cornercorner with one Fe(6)OF5 pentagonal pyramid,  an edgeedge with one Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)OF5 pentagonal pyramid,  an edgeedge with one Fe(5)OF5 pentagonal pyramid, and  an edgeedge with one Fe(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(10), one F(3), one F(6), and one F(8) atom to form distorted FeOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(6)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, edges with two equivalent Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 28-39°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(10), one F(3), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(5)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Fe(6)OF5 pentagonal pyramid, and edges with two equivalent Fe(3)OF5 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 34-50°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form distorted FeOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 pentagonal pyramid, and  an edgeedge with one Fe(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 42-58°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(10), one F(2), one F(5), one F(6), and one F(9) atom to form distorted FeOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLiFe3 tetrahedra that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent F(2)LiFe3 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid, and  an edgeedge with one F(7)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent F(1)LiFe3 trigonal pyramids, corners with two equivalent F(2)LiFe3 trigonal pyramids, and  an edgeedge with one F(4)LiFe3 trigonal pyramid. There are ten inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form FLiFe3 trigonal pyramids that share  a cornercorner with one F(4)LiFe3 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with two equivalent F(7)LiFe3 trigonal pyramids,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(2)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(6) atom to form distorted FLiFe3 trigonal pyramids that share corners with two equivalent O(1)LiFe3 tetrahedra, corners with two equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one F(4)LiFe3 trigonal pyramid, and  an edgeedge with one F(7)LiFe3 trigonal pyramid. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with two equivalent F(7)LiFe3 trigonal pyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and  an edgeedge with one F(2)LiFe3 trigonal pyramid. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded to one Li(2), one Fe(2), one Fe(4), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 tetrahedra,  a cornercorner with one O(2)LiFe3 trigonal pyramid, corners with two equivalent F(1)LiFe3 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(2)LiFe3 trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(5), and one Fe(6) atom. In the tenth F site, F(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_LiFe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.184
_cell_length_b   6.250
_cell_length_c   6.276
_cell_angle_alpha   91.822
_cell_angle_beta   91.420
_cell_angle_gamma   91.543
_symmetry_Int_Tables_number   1
_cell_volume   242.264
_cell_formula_units_Z   2
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  0.507  0.492  0.501  1.0
  Li  Li1  1  0.998  0.985  0.987  1.0
  Fe  Fe2  1  0.272  0.088  0.558  1.0
  Fe  Fe3  1  0.940  0.453  0.760  1.0
  Fe  Fe4  1  0.412  0.733  0.924  1.0
  Fe  Fe5  1  0.564  0.239  0.097  1.0
  Fe  Fe6  1  0.067  0.577  0.236  1.0
  Fe  Fe7  1  0.743  0.947  0.435  1.0
  O  O8  1  0.092  0.675  0.936  1.0
  O  O9  1  0.536  0.178  0.404  1.0
  F  F10  1  0.312  0.087  0.906  1.0
  F  F11  1  0.935  0.104  0.689  1.0
  F  F12  1  0.603  0.442  0.823  1.0
  F  F13  1  0.174  0.418  0.521  1.0
  F  F14  1  0.814  0.618  0.457  1.0
  F  F15  1  0.455  0.799  0.602  1.0
  F  F16  1  0.911  0.294  0.089  1.0
  F  F17  1  0.418  0.543  0.200  1.0
  F  F18  1  0.068  0.928  0.322  1.0
  F  F19  1  0.681  0.901  0.054  1.0
[/CIF]
.
The structure described by LiFe3OF5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(3)OF5 pentagonal pyramid,  a cornercorner with one Fe(5)OF5 pentagonal pyramid,  a cornercorner with one Fe(6)OF5 pentagonal pyramid,  an edgeedge with one Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)OF5 pentagonal pyramid,  an edgeedge with one Fe(5)OF5 pentagonal pyramid, and  an edgeedge with one Fe(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 34°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(10), one F(2), one F(7), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(4)OF5 octahedra,  a cornercorner with one Fe(3)OF5 pentagonal pyramid,  a cornercorner with one Fe(5)OF5 pentagonal pyramid,  a cornercorner with one Fe(6)OF5 pentagonal pyramid,  an edgeedge with one Fe(4)OF5 octahedra,  an edgeedge with one Fe(3)OF5 pentagonal pyramid,  an edgeedge with one Fe(5)OF5 pentagonal pyramid, and  an edgeedge with one Fe(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(6), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(10), one F(3), one F(6), and one F(8) atom to form distorted FeOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(6)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, edges with two equivalent Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 28-39°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(10), one F(3), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(5)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Fe(6)OF5 pentagonal pyramid, and edges with two equivalent Fe(3)OF5 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 34-50°. In the fifth Fe site, Fe(5) is bonded to one O(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form distorted FeOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 pentagonal pyramid, and  an edgeedge with one Fe(6)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 42-58°. In the sixth Fe site, Fe(6) is bonded to one O(2), one F(10), one F(2), one F(5), one F(6), and one F(9) atom to form distorted FeOF5 pentagonal pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 pentagonal pyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLiFe3 tetrahedra that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent F(2)LiFe3 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid, and  an edgeedge with one F(7)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent F(1)LiFe3 trigonal pyramids, corners with two equivalent F(2)LiFe3 trigonal pyramids, and  an edgeedge with one F(4)LiFe3 trigonal pyramid. There are ten inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form FLiFe3 trigonal pyramids that share  a cornercorner with one F(4)LiFe3 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with two equivalent F(7)LiFe3 trigonal pyramids,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(2)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(6) atom to form distorted FLiFe3 trigonal pyramids that share corners with two equivalent O(1)LiFe3 tetrahedra, corners with two equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one F(4)LiFe3 trigonal pyramid, and  an edgeedge with one F(7)LiFe3 trigonal pyramid. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share corners with two equivalent O(1)LiFe3 tetrahedra,  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with two equivalent F(7)LiFe3 trigonal pyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and  an edgeedge with one F(2)LiFe3 trigonal pyramid. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded to one Li(2), one Fe(2), one Fe(4), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 tetrahedra,  a cornercorner with one O(2)LiFe3 trigonal pyramid, corners with two equivalent F(1)LiFe3 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one O(1)LiFe3 tetrahedra, and  an edgeedge with one F(2)LiFe3 trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(5), and one Fe(6) atom. In the tenth F site, F(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_LiFe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.184
_cell_length_b   6.250
_cell_length_c   6.276
_cell_angle_alpha   91.822
_cell_angle_beta   91.420
_cell_angle_gamma   91.543
_symmetry_Int_Tables_number   1
_cell_volume   242.264
_cell_formula_units_Z   2
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  0.507  0.492  0.501  1.0
  Li  Li1  1  0.998  0.985  0.987  1.0
  Fe  Fe2  1  0.272  0.088  0.558  1.0
  Fe  Fe3  1  0.940  0.453  0.760  1.0
  Fe  Fe4  1  0.412  0.733  0.924  1.0
  Fe  Fe5  1  0.564  0.239  0.097  1.0
  Fe  Fe6  1  0.067  0.577  0.236  1.0
  Fe  Fe7  1  0.743  0.947  0.435  1.0
  O  O8  1  0.092  0.675  0.936  1.0
  O  O9  1  0.536  0.178  0.404  1.0
  F  F10  1  0.312  0.087  0.906  1.0
  F  F11  1  0.935  0.104  0.689  1.0
  F  F12  1  0.603  0.442  0.823  1.0
  F  F13  1  0.174  0.418  0.521  1.0
  F  F14  1  0.814  0.618  0.457  1.0
  F  F15  1  0.455  0.799  0.602  1.0
  F  F16  1  0.911  0.294  0.089  1.0
  F  F17  1  0.418  0.543  0.200  1.0
  F  F18  1  0.068  0.928  0.322  1.0
  F  F19  1  0.681  0.901  0.054  1.0
[/CIF]
.