The crystal structure described by LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form LiOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second Li site, Li(2) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the third Li site, Li(3) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form LiOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one F(1), one F(12), one F(15), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(8) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fifth Fe site, Fe(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(7), and one F(9) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the sixth Fe site, Fe(6) is bonded to one F(10), one F(11), one F(13), one F(14), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one Fe(3), and one Fe(5) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(2), 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(2), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(5), and one Fe(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one Fe(6) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(1), one Fe(5), and one Fe(6) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Fe(5) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Fe(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(6) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.701
_cell_length_b   8.822
_cell_length_c   8.823
_cell_angle_alpha   119.891
_cell_angle_beta   89.882
_cell_angle_gamma   90.665
_symmetry_Int_Tables_number   1
_cell_volume   317.180
_cell_formula_units_Z   3
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  0.012  0.365  0.992  1.0
  Li  Li1  1  0.985  0.647  0.645  1.0
  Li  Li2  1  0.011  0.009  0.358  1.0
  Fe  Fe3  1  0.484  0.680  0.990  1.0
  Fe  Fe4  1  0.471  0.337  0.676  1.0
  Fe  Fe5  1  0.994  0.002  0.001  1.0
  Fe  Fe6  1  0.528  0.997  0.705  1.0
  Fe  Fe7  1  0.472  0.288  0.299  1.0
  Fe  Fe8  1  0.516  0.665  0.335  1.0
  O  O9  1  0.276  0.468  0.887  1.0
  O  O10  1  0.769  0.897  0.791  1.0
  O  O11  1  0.224  0.102  0.209  1.0
  F  F12  1  0.241  0.118  0.893  1.0
  F  F13  1  0.729  0.224  0.774  1.0
  F  F14  1  0.276  0.108  0.578  1.0
  F  F15  1  0.726  0.555  0.773  1.0
  F  F16  1  0.238  0.783  0.885  1.0
  F  F17  1  0.709  0.227  0.450  1.0
  F  F18  1  0.265  0.423  0.534  1.0
  F  F19  1  0.286  0.776  0.551  1.0
  F  F20  1  0.728  0.536  0.421  1.0
  F  F21  1  0.737  0.883  0.462  1.0
  F  F22  1  0.281  0.450  0.226  1.0
  F  F23  1  0.758  0.225  0.110  1.0
  F  F24  1  0.288  0.774  0.226  1.0
  F  F25  1  0.738  0.583  0.122  1.0
  F  F26  1  0.758  0.882  0.106  1.0
[/CIF]
.
The crystal structure described by LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form LiOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second Li site, Li(2) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the third Li site, Li(3) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form LiOF5 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and  an edgeedge with one Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Fe site, Fe(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one F(1), one F(12), one F(15), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with two equivalent Fe(5)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(8) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fifth Fe site, Fe(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(7), and one F(9) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(6)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the sixth Fe site, Fe(6) is bonded to one F(10), one F(11), one F(13), one F(14), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and  an edgeedge with one Fe(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one Fe(3), and one Fe(5) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(2), 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(2), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(5), and one Fe(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one Fe(6) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(1), one Fe(5), and one Fe(6) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Fe(5) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Fe(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(6) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.701
_cell_length_b   8.822
_cell_length_c   8.823
_cell_angle_alpha   119.891
_cell_angle_beta   89.882
_cell_angle_gamma   90.665
_symmetry_Int_Tables_number   1
_cell_volume   317.180
_cell_formula_units_Z   3
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  0.012  0.365  0.992  1.0
  Li  Li1  1  0.985  0.647  0.645  1.0
  Li  Li2  1  0.011  0.009  0.358  1.0
  Fe  Fe3  1  0.484  0.680  0.990  1.0
  Fe  Fe4  1  0.471  0.337  0.676  1.0
  Fe  Fe5  1  0.994  0.002  0.001  1.0
  Fe  Fe6  1  0.528  0.997  0.705  1.0
  Fe  Fe7  1  0.472  0.288  0.299  1.0
  Fe  Fe8  1  0.516  0.665  0.335  1.0
  O  O9  1  0.276  0.468  0.887  1.0
  O  O10  1  0.769  0.897  0.791  1.0
  O  O11  1  0.224  0.102  0.209  1.0
  F  F12  1  0.241  0.118  0.893  1.0
  F  F13  1  0.729  0.224  0.774  1.0
  F  F14  1  0.276  0.108  0.578  1.0
  F  F15  1  0.726  0.555  0.773  1.0
  F  F16  1  0.238  0.783  0.885  1.0
  F  F17  1  0.709  0.227  0.450  1.0
  F  F18  1  0.265  0.423  0.534  1.0
  F  F19  1  0.286  0.776  0.551  1.0
  F  F20  1  0.728  0.536  0.421  1.0
  F  F21  1  0.737  0.883  0.462  1.0
  F  F22  1  0.281  0.450  0.226  1.0
  F  F23  1  0.758  0.225  0.110  1.0
  F  F24  1  0.288  0.774  0.226  1.0
  F  F25  1  0.738  0.583  0.122  1.0
  F  F26  1  0.758  0.882  0.106  1.0
[/CIF]
.