The compound described by LiFe3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three 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(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_LiFe3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.702
_cell_length_b   5.605
_cell_length_c   10.385
_cell_angle_alpha   84.390
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.370
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.992  0.270  0.247  1.0
  Fe  Fe4  1  0.492  0.730  0.253  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.508  0.270  0.747  1.0
  Fe  Fe7  1  0.008  0.730  0.753  1.0
  O  O8  1  0.694  0.483  0.169  1.0
  O  O9  1  0.194  0.517  0.331  1.0
  O  O10  1  0.806  0.483  0.669  1.0
  O  O11  1  0.306  0.517  0.831  1.0
  F  F12  1  0.199  0.271  0.078  1.0
  F  F13  1  0.302  0.773  0.076  1.0
  F  F14  1  0.793  0.982  0.183  1.0
  F  F15  1  0.293  0.018  0.317  1.0
  F  F16  1  0.802  0.227  0.424  1.0
  F  F17  1  0.699  0.729  0.422  1.0
  F  F18  1  0.301  0.271  0.578  1.0
  F  F19  1  0.198  0.773  0.576  1.0
  F  F20  1  0.707  0.982  0.683  1.0
  F  F21  1  0.207  0.018  0.817  1.0
  F  F22  1  0.698  0.227  0.924  1.0
  F  F23  1  0.801  0.729  0.922  1.0
[/CIF]
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The compound described by LiFe3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three 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(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_LiFe3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.702
_cell_length_b   5.605
_cell_length_c   10.385
_cell_angle_alpha   84.390
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.370
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.992  0.270  0.247  1.0
  Fe  Fe4  1  0.492  0.730  0.253  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.508  0.270  0.747  1.0
  Fe  Fe7  1  0.008  0.730  0.753  1.0
  O  O8  1  0.694  0.483  0.169  1.0
  O  O9  1  0.194  0.517  0.331  1.0
  O  O10  1  0.806  0.483  0.669  1.0
  O  O11  1  0.306  0.517  0.831  1.0
  F  F12  1  0.199  0.271  0.078  1.0
  F  F13  1  0.302  0.773  0.076  1.0
  F  F14  1  0.793  0.982  0.183  1.0
  F  F15  1  0.293  0.018  0.317  1.0
  F  F16  1  0.802  0.227  0.424  1.0
  F  F17  1  0.699  0.729  0.422  1.0
  F  F18  1  0.301  0.271  0.578  1.0
  F  F19  1  0.198  0.773  0.576  1.0
  F  F20  1  0.707  0.982  0.683  1.0
  F  F21  1  0.207  0.018  0.817  1.0
  F  F22  1  0.698  0.227  0.924  1.0
  F  F23  1  0.801  0.729  0.922  1.0
[/CIF]
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