The crystal structure described by LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(10), one F(3), one F(4), and one F(9) atom to form LiOF5 octahedra that share corners with four equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Li site, Li(2) is bonded to one O(2), one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form LiOF5 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), 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 four equivalent Li(2)OF5 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the second Fe site, Fe(2) is bonded to one O(1), one F(10), one F(2), one F(6), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with four equivalent Li(2)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(3), one F(4), one F(5), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. 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 in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_LiFe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   4.735
_cell_length_c   18.448
_cell_angle_alpha   89.940
_cell_angle_beta   89.940
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   413.654
_cell_formula_units_Z   4
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  0.008  0.000  0.998  1.0
  Li  Li1  1  0.000  0.008  0.498  1.0
  Li  Li2  1  0.508  0.500  0.248  1.0
  Li  Li3  1  0.500  0.508  0.748  1.0
  Fe  Fe4  1  0.977  0.021  0.166  1.0
  Fe  Fe5  1  0.014  0.010  0.339  1.0
  Fe  Fe6  1  0.021  0.977  0.666  1.0
  Fe  Fe7  1  0.010  0.014  0.839  1.0
  Fe  Fe8  1  0.489  0.512  0.589  1.0
  Fe  Fe9  1  0.512  0.489  0.089  1.0
  Fe  Fe10  1  0.480  0.476  0.416  1.0
  Fe  Fe11  1  0.476  0.480  0.916  1.0
  O  O12  1  0.200  0.200  0.413  1.0
  O  O13  1  0.200  0.200  0.913  1.0
  O  O14  1  0.301  0.701  0.663  1.0
  O  O15  1  0.701  0.301  0.163  1.0
  F  F16  1  0.200  0.199  0.085  1.0
  F  F17  1  0.199  0.200  0.585  1.0
  F  F18  1  0.193  0.190  0.250  1.0
  F  F19  1  0.190  0.193  0.750  1.0
  F  F20  1  0.316  0.687  0.002  1.0
  F  F21  1  0.310  0.693  0.500  1.0
  F  F22  1  0.291  0.711  0.162  1.0
  F  F23  1  0.300  0.701  0.834  1.0
  F  F24  1  0.303  0.698  0.334  1.0
  F  F25  1  0.701  0.300  0.334  1.0
  F  F26  1  0.698  0.303  0.834  1.0
  F  F27  1  0.711  0.291  0.662  1.0
  F  F28  1  0.693  0.310  0.000  1.0
  F  F29  1  0.687  0.316  0.502  1.0
  F  F30  1  0.816  0.813  0.252  1.0
  F  F31  1  0.813  0.816  0.752  1.0
  F  F32  1  0.802  0.801  0.084  1.0
  F  F33  1  0.789  0.790  0.412  1.0
  F  F34  1  0.801  0.802  0.584  1.0
  F  F35  1  0.790  0.789  0.912  1.0
[/CIF]
.
The crystal structure described by LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(10), one F(3), one F(4), and one F(9) atom to form LiOF5 octahedra that share corners with four equivalent Fe(3)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Li site, Li(2) is bonded to one O(2), one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form LiOF5 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), 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 four equivalent Li(2)OF5 octahedra, corners with four equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. In the second Fe site, Fe(2) is bonded to one O(1), one F(10), one F(2), one F(6), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with four equivalent Li(2)OF5 octahedra, corners with four equivalent Fe(4)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(3), one F(4), one F(5), and one F(9) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. 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 in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(3) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. is represented by the CIF card [CIF]
data_LiFe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   4.735
_cell_length_c   18.448
_cell_angle_alpha   89.940
_cell_angle_beta   89.940
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   413.654
_cell_formula_units_Z   4
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  0.008  0.000  0.998  1.0
  Li  Li1  1  0.000  0.008  0.498  1.0
  Li  Li2  1  0.508  0.500  0.248  1.0
  Li  Li3  1  0.500  0.508  0.748  1.0
  Fe  Fe4  1  0.977  0.021  0.166  1.0
  Fe  Fe5  1  0.014  0.010  0.339  1.0
  Fe  Fe6  1  0.021  0.977  0.666  1.0
  Fe  Fe7  1  0.010  0.014  0.839  1.0
  Fe  Fe8  1  0.489  0.512  0.589  1.0
  Fe  Fe9  1  0.512  0.489  0.089  1.0
  Fe  Fe10  1  0.480  0.476  0.416  1.0
  Fe  Fe11  1  0.476  0.480  0.916  1.0
  O  O12  1  0.200  0.200  0.413  1.0
  O  O13  1  0.200  0.200  0.913  1.0
  O  O14  1  0.301  0.701  0.663  1.0
  O  O15  1  0.701  0.301  0.163  1.0
  F  F16  1  0.200  0.199  0.085  1.0
  F  F17  1  0.199  0.200  0.585  1.0
  F  F18  1  0.193  0.190  0.250  1.0
  F  F19  1  0.190  0.193  0.750  1.0
  F  F20  1  0.316  0.687  0.002  1.0
  F  F21  1  0.310  0.693  0.500  1.0
  F  F22  1  0.291  0.711  0.162  1.0
  F  F23  1  0.300  0.701  0.834  1.0
  F  F24  1  0.303  0.698  0.334  1.0
  F  F25  1  0.701  0.300  0.334  1.0
  F  F26  1  0.698  0.303  0.834  1.0
  F  F27  1  0.711  0.291  0.662  1.0
  F  F28  1  0.693  0.310  0.000  1.0
  F  F29  1  0.687  0.316  0.502  1.0
  F  F30  1  0.816  0.813  0.252  1.0
  F  F31  1  0.813  0.816  0.752  1.0
  F  F32  1  0.802  0.801  0.084  1.0
  F  F33  1  0.789  0.790  0.412  1.0
  F  F34  1  0.801  0.802  0.584  1.0
  F  F35  1  0.790  0.789  0.912  1.0
[/CIF]
.