The crystal structure described by LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one Fe(3), one Fe(4), one Fe(6), one O(1), one O(3), one F(3), and one F(6) atom to form distorted LiFe3O2F2 tetrahedra that share corners with two equivalent Fe(5)O2F4 octahedra and corners with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 4-46°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)Fe3O2F2 tetrahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)O2F4 octahedra and corners with three equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)Fe3O2F2 tetrahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the sixth Fe site, Fe(6) is bonded in a 7-coordinate geometry to one Li(1), one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a 4-coordinate 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 in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF file [CIF]
data_LiFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.678
_cell_length_b   5.834
_cell_length_c   5.744
_cell_angle_alpha   71.428
_cell_angle_beta   70.419
_cell_angle_gamma   70.774
_symmetry_Int_Tables_number   1
_cell_volume   222.549
_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  0.160  0.019  0.651  1.0
  Fe  Fe1  1  0.841  0.650  0.675  1.0
  Fe  Fe2  1  0.669  0.344  0.311  1.0
  Fe  Fe3  1  0.353  0.645  0.641  1.0
  Fe  Fe4  1  0.153  0.371  0.325  1.0
  Fe  Fe5  1  0.500  0.959  0.031  1.0
  Fe  Fe6  1  0.978  0.001  0.050  1.0
  O  O7  1  0.326  0.978  0.352  1.0
  O  O8  1  0.673  0.639  0.015  1.0
  O  O9  1  0.003  0.311  0.700  1.0
  O  O10  1  1.000  0.699  0.331  1.0
  F  F11  1  0.669  0.020  0.636  1.0
  F  F12  1  0.332  0.357  0.960  1.0
  F  F13  1  0.306  0.896  0.893  1.0
  F  F14  1  0.962  0.257  0.242  1.0
  F  F15  1  0.644  0.558  0.551  1.0
  F  F16  1  0.040  0.764  0.787  1.0
  F  F17  1  0.375  0.422  0.407  1.0
  F  F18  1  0.683  0.109  0.095  1.0
[/CIF]
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The crystal structure described by LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one Fe(3), one Fe(4), one Fe(6), one O(1), one O(3), one F(3), and one F(6) atom to form distorted LiFe3O2F2 tetrahedra that share corners with two equivalent Fe(5)O2F4 octahedra and corners with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 4-46°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)Fe3O2F2 tetrahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)O2F4 octahedra and corners with three equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)Fe3O2F2 tetrahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the sixth Fe site, Fe(6) is bonded in a 7-coordinate geometry to one Li(1), one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a 4-coordinate 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 in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF file [CIF]
data_LiFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.678
_cell_length_b   5.834
_cell_length_c   5.744
_cell_angle_alpha   71.428
_cell_angle_beta   70.419
_cell_angle_gamma   70.774
_symmetry_Int_Tables_number   1
_cell_volume   222.549
_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  0.160  0.019  0.651  1.0
  Fe  Fe1  1  0.841  0.650  0.675  1.0
  Fe  Fe2  1  0.669  0.344  0.311  1.0
  Fe  Fe3  1  0.353  0.645  0.641  1.0
  Fe  Fe4  1  0.153  0.371  0.325  1.0
  Fe  Fe5  1  0.500  0.959  0.031  1.0
  Fe  Fe6  1  0.978  0.001  0.050  1.0
  O  O7  1  0.326  0.978  0.352  1.0
  O  O8  1  0.673  0.639  0.015  1.0
  O  O9  1  0.003  0.311  0.700  1.0
  O  O10  1  1.000  0.699  0.331  1.0
  F  F11  1  0.669  0.020  0.636  1.0
  F  F12  1  0.332  0.357  0.960  1.0
  F  F13  1  0.306  0.896  0.893  1.0
  F  F14  1  0.962  0.257  0.242  1.0
  F  F15  1  0.644  0.558  0.551  1.0
  F  F16  1  0.040  0.764  0.787  1.0
  F  F17  1  0.375  0.422  0.407  1.0
  F  F18  1  0.683  0.109  0.095  1.0
[/CIF]
.