The crystal structure described by LiFe3(OF3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(5) atom to form LiO2F4 octahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(6) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar 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 T-shaped geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.357
_cell_length_c   6.050
_cell_angle_alpha   108.860
_cell_angle_beta   88.112
_cell_angle_gamma   101.762
_symmetry_Int_Tables_number   1
_cell_volume   158.229
_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  0.010  0.979  0.995  1.0
  Fe  Fe1  1  0.260  0.493  0.878  1.0
  Fe  Fe2  1  0.743  0.483  0.127  1.0
  Fe  Fe3  1  0.247  0.539  0.376  1.0
  O  O4  1  0.374  0.305  0.076  1.0
  O  O5  1  0.103  0.702  0.165  1.0
  F  F6  1  0.901  0.245  0.847  1.0
  F  F7  1  0.896  0.280  0.296  1.0
  F  F8  1  0.328  0.303  0.555  1.0
  F  F9  1  0.637  0.702  0.942  1.0
  F  F10  1  0.155  0.734  0.707  1.0
  F  F11  1  0.614  0.722  0.417  1.0
[/CIF]
.
The crystal structure described by LiFe3(OF3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(5) atom to form LiO2F4 octahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(6) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar 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 T-shaped geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.357
_cell_length_c   6.050
_cell_angle_alpha   108.860
_cell_angle_beta   88.112
_cell_angle_gamma   101.762
_symmetry_Int_Tables_number   1
_cell_volume   158.229
_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  0.010  0.979  0.995  1.0
  Fe  Fe1  1  0.260  0.493  0.878  1.0
  Fe  Fe2  1  0.743  0.483  0.127  1.0
  Fe  Fe3  1  0.247  0.539  0.376  1.0
  O  O4  1  0.374  0.305  0.076  1.0
  O  O5  1  0.103  0.702  0.165  1.0
  F  F6  1  0.901  0.245  0.847  1.0
  F  F7  1  0.896  0.280  0.296  1.0
  F  F8  1  0.328  0.303  0.555  1.0
  F  F9  1  0.637  0.702  0.942  1.0
  F  F10  1  0.155  0.734  0.707  1.0
  F  F11  1  0.614  0.722  0.417  1.0
[/CIF]
.