The crystal structure described by LiFe7(OF3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(7), one F(1), one F(3), one F(4), and one F(7) atom. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(3), one F(5), one F(7), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(2), one F(6), and one F(8) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(9) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one O(2), one F(2), one F(3), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(1), one F(6), and one F(7) atom. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one F(2) atom. In the seventh Fe site, Fe(7) is bonded in a 8-coordinate geometry to one Li(1), one O(3), one F(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Fe(3) and one Fe(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Li(1), one Fe(5), and one Fe(7) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(1), one Fe(3), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Fe(2) and one Fe(7) atom. In the ninth F site, F(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF file [CIF]
data_LiFe7(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.450
_cell_length_b   5.723
_cell_length_c   9.195
_cell_angle_alpha   105.745
_cell_angle_beta   88.959
_cell_angle_gamma   117.616
_symmetry_Int_Tables_number   1
_cell_volume   242.601
_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  0.789  0.634  0.932  1.0
  Fe  Fe1  1  0.216  0.345  0.080  1.0
  Fe  Fe2  1  0.761  0.904  0.576  1.0
  Fe  Fe3  1  0.495  0.890  0.172  1.0
  Fe  Fe4  1  0.958  0.628  0.325  1.0
  Fe  Fe5  1  0.025  0.366  0.665  1.0
  Fe  Fe6  1  0.315  0.139  0.436  1.0
  Fe  Fe7  1  0.464  0.124  0.809  1.0
  O  O8  1  0.253  0.012  0.233  1.0
  O  O9  1  0.744  0.293  0.473  1.0
  O  O10  1  0.186  0.116  0.626  1.0
  F  F11  1  0.789  0.528  0.723  1.0
  F  F12  1  0.794  0.883  0.362  1.0
  F  F13  1  0.657  0.635  0.116  1.0
  F  F14  1  0.217  0.757  0.973  1.0
  F  F15  1  0.761  0.224  0.015  1.0
  F  F16  1  0.322  0.725  0.543  1.0
  F  F17  1  0.308  0.366  0.872  1.0
  F  F18  1  0.730  0.958  0.795  1.0
  F  F19  1  0.218  0.474  0.273  1.0
[/CIF]
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The crystal structure described by LiFe7(OF3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(7), one F(1), one F(3), one F(4), and one F(7) atom. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one F(3), one F(5), one F(7), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(2), one F(6), and one F(8) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(9) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one O(2), one F(2), one F(3), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), one O(3), one F(1), one F(6), and one F(7) atom. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one F(2) atom. In the seventh Fe site, Fe(7) is bonded in a 8-coordinate geometry to one Li(1), one O(3), one F(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Fe(3) and one Fe(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Li(1), one Fe(5), and one Fe(7) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(1), one Fe(3), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(7) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(5), and one Fe(7) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Fe(2) and one Fe(7) atom. In the ninth F site, F(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one Fe(3), and one Fe(4) atom. is represented by the CIF file [CIF]
data_LiFe7(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.450
_cell_length_b   5.723
_cell_length_c   9.195
_cell_angle_alpha   105.745
_cell_angle_beta   88.959
_cell_angle_gamma   117.616
_symmetry_Int_Tables_number   1
_cell_volume   242.601
_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  0.789  0.634  0.932  1.0
  Fe  Fe1  1  0.216  0.345  0.080  1.0
  Fe  Fe2  1  0.761  0.904  0.576  1.0
  Fe  Fe3  1  0.495  0.890  0.172  1.0
  Fe  Fe4  1  0.958  0.628  0.325  1.0
  Fe  Fe5  1  0.025  0.366  0.665  1.0
  Fe  Fe6  1  0.315  0.139  0.436  1.0
  Fe  Fe7  1  0.464  0.124  0.809  1.0
  O  O8  1  0.253  0.012  0.233  1.0
  O  O9  1  0.744  0.293  0.473  1.0
  O  O10  1  0.186  0.116  0.626  1.0
  F  F11  1  0.789  0.528  0.723  1.0
  F  F12  1  0.794  0.883  0.362  1.0
  F  F13  1  0.657  0.635  0.116  1.0
  F  F14  1  0.217  0.757  0.973  1.0
  F  F15  1  0.761  0.224  0.015  1.0
  F  F16  1  0.322  0.725  0.543  1.0
  F  F17  1  0.308  0.366  0.872  1.0
  F  F18  1  0.730  0.958  0.795  1.0
  F  F19  1  0.218  0.474  0.273  1.0
[/CIF]
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