The material described by Li4Fe7(OF7)2 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(7), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(1), one F(12), one F(3), and one F(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one F(10), one F(14), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one F(11), one F(13), one F(4), and one F(5) atom. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one F(1), one F(14), one F(6), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one F(13), and one F(3) atom. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one O(2), one F(1), one F(6), one F(7), and one F(8) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one F(5), one F(7), and one F(8) atom. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to one F(14), one F(4), one F(5), and one F(9) atom. In the sixth Fe site, Fe(6) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one F(13), and one F(3) atom. In the seventh Fe site, Fe(7) is bonded in a distorted linear geometry to one F(12) and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), one Fe(2), and one Fe(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(6) atom. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(7) atom. In the third F site, F(3) is bonded in a distorted water-like geometry to one Li(2), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(4) and one Fe(5) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Li(3) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one Li(4) atom. In the twelfth F site, F(12) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Fe(7) atom. In the thirteenth F site, F(13) is bonded in a 1-coordinate geometry to one Li(4), one Fe(2), and one Fe(6) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe7(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.147
_cell_length_b   6.156
_cell_length_c   10.764
_cell_angle_alpha   105.692
_cell_angle_beta   91.426
_cell_angle_gamma   118.724
_symmetry_Int_Tables_number   1
_cell_volume   338.024
_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  0.359  0.650  0.445  1.0
  Li  Li1  1  0.626  0.819  0.057  1.0
  Li  Li2  1  0.379  0.180  0.948  1.0
  Li  Li3  1  0.629  0.331  0.558  1.0
  Fe  Fe4  1  0.003  0.515  0.991  1.0
  Fe  Fe5  1  0.476  0.251  0.252  1.0
  Fe  Fe6  1  0.015  0.772  0.243  1.0
  Fe  Fe7  1  0.013  0.005  0.503  1.0
  Fe  Fe8  1  0.002  0.244  0.750  1.0
  Fe  Fe9  1  0.018  0.249  0.252  1.0
  Fe  Fe10  1  0.499  0.752  0.748  1.0
  O  O11  1  0.227  0.332  0.376  1.0
  O  O12  1  0.233  0.112  0.138  1.0
  F  F13  1  0.755  0.619  0.121  1.0
  F  F14  1  0.262  0.613  0.637  1.0
  F  F15  1  0.766  0.166  0.129  1.0
  F  F16  1  0.749  0.125  0.630  1.0
  F  F17  1  0.246  0.148  0.629  1.0
  F  F18  1  0.237  0.617  0.122  1.0
  F  F19  1  0.244  0.863  0.379  1.0
  F  F20  1  0.748  0.867  0.376  1.0
  F  F21  1  0.767  0.349  0.876  1.0
  F  F22  1  0.253  0.858  0.881  1.0
  F  F23  1  0.751  0.657  0.613  1.0
  F  F24  1  0.726  0.877  0.868  1.0
  F  F25  1  0.771  0.399  0.354  1.0
  F  F26  1  0.244  0.380  0.875  1.0
[/CIF]
.
The material described by Li4Fe7(OF7)2 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(7), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(1), one F(12), one F(3), and one F(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one F(10), one F(14), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one F(11), one F(13), one F(4), and one F(5) atom. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one F(1), one F(14), one F(6), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one F(13), and one F(3) atom. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one O(2), one F(1), one F(6), one F(7), and one F(8) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one F(5), one F(7), and one F(8) atom. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to one F(14), one F(4), one F(5), and one F(9) atom. In the sixth Fe site, Fe(6) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one F(13), and one F(3) atom. In the seventh Fe site, Fe(7) is bonded in a distorted linear geometry to one F(12) and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), one Fe(2), and one Fe(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(6) atom. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(7) atom. In the third F site, F(3) is bonded in a distorted water-like geometry to one Li(2), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Li(4) and one Fe(5) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Li(3) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one Li(4) atom. In the twelfth F site, F(12) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Fe(7) atom. In the thirteenth F site, F(13) is bonded in a 1-coordinate geometry to one Li(4), one Fe(2), and one Fe(6) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe7(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.147
_cell_length_b   6.156
_cell_length_c   10.764
_cell_angle_alpha   105.692
_cell_angle_beta   91.426
_cell_angle_gamma   118.724
_symmetry_Int_Tables_number   1
_cell_volume   338.024
_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  0.359  0.650  0.445  1.0
  Li  Li1  1  0.626  0.819  0.057  1.0
  Li  Li2  1  0.379  0.180  0.948  1.0
  Li  Li3  1  0.629  0.331  0.558  1.0
  Fe  Fe4  1  0.003  0.515  0.991  1.0
  Fe  Fe5  1  0.476  0.251  0.252  1.0
  Fe  Fe6  1  0.015  0.772  0.243  1.0
  Fe  Fe7  1  0.013  0.005  0.503  1.0
  Fe  Fe8  1  0.002  0.244  0.750  1.0
  Fe  Fe9  1  0.018  0.249  0.252  1.0
  Fe  Fe10  1  0.499  0.752  0.748  1.0
  O  O11  1  0.227  0.332  0.376  1.0
  O  O12  1  0.233  0.112  0.138  1.0
  F  F13  1  0.755  0.619  0.121  1.0
  F  F14  1  0.262  0.613  0.637  1.0
  F  F15  1  0.766  0.166  0.129  1.0
  F  F16  1  0.749  0.125  0.630  1.0
  F  F17  1  0.246  0.148  0.629  1.0
  F  F18  1  0.237  0.617  0.122  1.0
  F  F19  1  0.244  0.863  0.379  1.0
  F  F20  1  0.748  0.867  0.376  1.0
  F  F21  1  0.767  0.349  0.876  1.0
  F  F22  1  0.253  0.858  0.881  1.0
  F  F23  1  0.751  0.657  0.613  1.0
  F  F24  1  0.726  0.877  0.868  1.0
  F  F25  1  0.771  0.399  0.354  1.0
  F  F26  1  0.244  0.380  0.875  1.0
[/CIF]
.