The structure described by LiFeOF2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and one F(6) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one F(1), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one F(5), one F(6), and one F(7) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(2), one F(1), one F(2), and one F(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(1), one F(4), one F(6), and one F(7) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one F(5), and one F(8) atom. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one F(3), and one F(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Li(1) and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(4) and one Fe(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(2) and one Fe(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Li(1) and one Li(4) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Fe(3) and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(3), one Li(4), and one Fe(1) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Li(3) and one Fe(1) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.531
_cell_length_c   8.935
_cell_angle_alpha   106.339
_cell_angle_beta   88.543
_cell_angle_gamma   117.191
_symmetry_Int_Tables_number   1
_cell_volume   215.487
_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  0.025  0.413  0.674  1.0
  Li  Li1  1  0.975  0.611  0.325  1.0
  Li  Li2  1  0.459  0.139  0.790  1.0
  Li  Li3  1  0.309  0.127  0.429  1.0
  Fe  Fe4  1  0.735  0.874  0.583  1.0
  Fe  Fe5  1  0.230  0.330  0.096  1.0
  Fe  Fe6  1  0.539  0.894  0.164  1.0
  Fe  Fe7  1  0.768  0.601  0.929  1.0
  O  O8  1  0.768  0.552  0.726  1.0
  O  O9  1  0.287  0.010  0.220  1.0
  O  O10  1  0.640  0.632  0.106  1.0
  O  O11  1  0.808  0.241  0.043  1.0
  F  F12  1  0.796  0.859  0.376  1.0
  F  F13  1  0.732  0.263  0.481  1.0
  F  F14  1  0.208  0.803  0.964  1.0
  F  F15  1  0.304  0.731  0.536  1.0
  F  F16  1  0.306  0.368  0.881  1.0
  F  F17  1  0.164  0.117  0.613  1.0
  F  F18  1  0.715  0.965  0.782  1.0
  F  F19  1  0.231  0.469  0.279  1.0
[/CIF]
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The structure described by LiFeOF2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and one F(6) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one F(1), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one F(5), one F(6), and one F(7) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(2), one F(1), one F(2), and one F(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(1), one F(4), one F(6), and one F(7) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one F(5), and one F(8) atom. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one F(3), and one F(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Li(1) and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(4) and one Fe(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(2) and one Fe(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Li(1) and one Li(4) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Fe(3) and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(3), one Li(4), and one Fe(1) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Li(3) and one Fe(1) atom. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.531
_cell_length_c   8.935
_cell_angle_alpha   106.339
_cell_angle_beta   88.543
_cell_angle_gamma   117.191
_symmetry_Int_Tables_number   1
_cell_volume   215.487
_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  0.025  0.413  0.674  1.0
  Li  Li1  1  0.975  0.611  0.325  1.0
  Li  Li2  1  0.459  0.139  0.790  1.0
  Li  Li3  1  0.309  0.127  0.429  1.0
  Fe  Fe4  1  0.735  0.874  0.583  1.0
  Fe  Fe5  1  0.230  0.330  0.096  1.0
  Fe  Fe6  1  0.539  0.894  0.164  1.0
  Fe  Fe7  1  0.768  0.601  0.929  1.0
  O  O8  1  0.768  0.552  0.726  1.0
  O  O9  1  0.287  0.010  0.220  1.0
  O  O10  1  0.640  0.632  0.106  1.0
  O  O11  1  0.808  0.241  0.043  1.0
  F  F12  1  0.796  0.859  0.376  1.0
  F  F13  1  0.732  0.263  0.481  1.0
  F  F14  1  0.208  0.803  0.964  1.0
  F  F15  1  0.304  0.731  0.536  1.0
  F  F16  1  0.306  0.368  0.881  1.0
  F  F17  1  0.164  0.117  0.613  1.0
  F  F18  1  0.715  0.965  0.782  1.0
  F  F19  1  0.231  0.469  0.279  1.0
[/CIF]
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