The material described by Li5Fe3(OF5)2 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(10), one F(3), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(3), and one F(5) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(4), one F(7), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one F(3), one F(6), and one F(9) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(2), one F(10), one F(7), and one F(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one F(2), one F(7), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one F(2), one F(3), one F(4), one F(6), one F(8), and one F(9) atom. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one O(1), one F(1), one F(10), one F(5), and one F(7) atom. There are two inequivalent O sites. In the first O site, O(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 O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(5) and one Fe(1) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one Fe(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Li(3) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(1), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Li(5), and one Fe(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Li5Fe3(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.151
_cell_length_b   5.564
_cell_length_c   8.940
_cell_angle_alpha   105.867
_cell_angle_beta   90.212
_cell_angle_gamma   117.430
_symmetry_Int_Tables_number   1
_cell_volume   216.193
_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  0.135  0.856  0.581  1.0
  Li  Li1  1  0.421  0.920  0.167  1.0
  Li  Li2  1  0.337  0.378  0.673  1.0
  Li  Li3  1  0.620  0.591  0.308  1.0
  Li  Li4  1  0.674  0.120  0.827  1.0
  Fe  Fe5  1  0.158  0.391  0.074  1.0
  Fe  Fe6  1  0.828  0.094  0.436  1.0
  Fe  Fe7  1  0.836  0.612  0.932  1.0
  O  O8  1  0.540  0.617  0.108  1.0
  O  O9  1  0.795  0.262  0.026  1.0
  F  F10  1  0.052  0.536  0.724  1.0
  F  F11  1  0.049  0.036  0.226  1.0
  F  F12  1  0.456  0.887  0.381  1.0
  F  F13  1  0.223  0.269  0.470  1.0
  F  F14  1  0.238  0.796  0.973  1.0
  F  F15  1  0.750  0.730  0.527  1.0
  F  F16  1  0.439  0.378  0.872  1.0
  F  F17  1  0.577  0.130  0.620  1.0
  F  F18  1  0.927  0.441  0.295  1.0
  F  F19  1  0.945  0.956  0.779  1.0
[/CIF]
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The material described by Li5Fe3(OF5)2 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(10), one F(3), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(3), and one F(5) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(4), one F(7), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one F(3), one F(6), and one F(9) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(2), one F(10), one F(7), and one F(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one O(1), one O(2), one F(2), one F(7), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one F(2), one F(3), one F(4), one F(6), one F(8), and one F(9) atom. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one O(1), one F(1), one F(10), one F(5), and one F(7) atom. There are two inequivalent O sites. In the first O site, O(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 O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(5) and one Fe(1) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one Fe(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Li(3) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(1), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Li(5), and one Fe(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Li5Fe3(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.151
_cell_length_b   5.564
_cell_length_c   8.940
_cell_angle_alpha   105.867
_cell_angle_beta   90.212
_cell_angle_gamma   117.430
_symmetry_Int_Tables_number   1
_cell_volume   216.193
_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  0.135  0.856  0.581  1.0
  Li  Li1  1  0.421  0.920  0.167  1.0
  Li  Li2  1  0.337  0.378  0.673  1.0
  Li  Li3  1  0.620  0.591  0.308  1.0
  Li  Li4  1  0.674  0.120  0.827  1.0
  Fe  Fe5  1  0.158  0.391  0.074  1.0
  Fe  Fe6  1  0.828  0.094  0.436  1.0
  Fe  Fe7  1  0.836  0.612  0.932  1.0
  O  O8  1  0.540  0.617  0.108  1.0
  O  O9  1  0.795  0.262  0.026  1.0
  F  F10  1  0.052  0.536  0.724  1.0
  F  F11  1  0.049  0.036  0.226  1.0
  F  F12  1  0.456  0.887  0.381  1.0
  F  F13  1  0.223  0.269  0.470  1.0
  F  F14  1  0.238  0.796  0.973  1.0
  F  F15  1  0.750  0.730  0.527  1.0
  F  F16  1  0.439  0.378  0.872  1.0
  F  F17  1  0.577  0.130  0.620  1.0
  F  F18  1  0.927  0.441  0.295  1.0
  F  F19  1  0.945  0.956  0.779  1.0
[/CIF]
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