The material structure described by LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(2), one O(4), and one F(2) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(14), one O(6), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(7), and one F(2) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(13), one O(2), one O(6), one O(8), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(6), and one Fe(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(7) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(7), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), one Fe(6), and one Fe(7) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(6) atom. is represented by the CIF card [CIF]
data_LiFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.316
_cell_length_b   7.324
_cell_length_c   5.574
_cell_angle_alpha   109.127
_cell_angle_beta   109.236
_cell_angle_gamma   80.986
_symmetry_Int_Tables_number   1
_cell_volume   266.053
_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  0.091  0.080  0.691  1.0
  Fe  Fe1  1  0.741  0.243  0.507  1.0
  Fe  Fe2  1  0.518  0.988  0.987  1.0
  Fe  Fe3  1  0.258  0.262  0.513  1.0
  Fe  Fe4  1  0.758  0.757  0.489  1.0
  Fe  Fe5  1  0.506  0.489  0.012  1.0
  Fe  Fe6  1  0.987  0.983  0.030  1.0
  Fe  Fe7  1  0.266  0.737  0.506  1.0
  Fe  Fe8  1  0.009  0.491  0.023  1.0
  O  O9  1  0.994  0.168  0.379  1.0
  O  O10  1  0.917  0.229  0.860  1.0
  O  O11  1  0.580  0.255  0.154  1.0
  O  O12  1  0.337  0.008  0.650  1.0
  O  O13  1  0.525  0.328  0.666  1.0
  O  O14  1  0.774  0.571  0.159  1.0
  O  O15  1  0.730  0.905  0.827  1.0
  O  O16  1  0.239  0.411  0.868  1.0
  O  O17  1  0.497  0.662  0.351  1.0
  O  O18  1  0.673  0.972  0.328  1.0
  O  O19  1  0.185  0.479  0.368  1.0
  O  O20  1  0.425  0.730  0.851  1.0
  O  O21  1  0.087  0.763  0.175  1.0
  O  O22  1  0.022  0.831  0.663  1.0
  F  F23  1  0.837  0.518  0.659  1.0
  F  F24  1  0.266  0.076  0.143  1.0
[/CIF]
.
The material structure described by LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(2), one O(4), and one F(2) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(14), one O(6), one O(7), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(6)O5F octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(7), and one F(2) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(8)O5F octahedra, corners with two equivalent Fe(7)O6 octahedra,  an edgeedge with one Fe(3)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(13), one O(2), one O(6), one O(8), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(6), and one Fe(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(7) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(8) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(7), and one Fe(8) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), one Fe(6), and one Fe(7) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(6) atom. is represented by the CIF card [CIF]
data_LiFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.316
_cell_length_b   7.324
_cell_length_c   5.574
_cell_angle_alpha   109.127
_cell_angle_beta   109.236
_cell_angle_gamma   80.986
_symmetry_Int_Tables_number   1
_cell_volume   266.053
_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  0.091  0.080  0.691  1.0
  Fe  Fe1  1  0.741  0.243  0.507  1.0
  Fe  Fe2  1  0.518  0.988  0.987  1.0
  Fe  Fe3  1  0.258  0.262  0.513  1.0
  Fe  Fe4  1  0.758  0.757  0.489  1.0
  Fe  Fe5  1  0.506  0.489  0.012  1.0
  Fe  Fe6  1  0.987  0.983  0.030  1.0
  Fe  Fe7  1  0.266  0.737  0.506  1.0
  Fe  Fe8  1  0.009  0.491  0.023  1.0
  O  O9  1  0.994  0.168  0.379  1.0
  O  O10  1  0.917  0.229  0.860  1.0
  O  O11  1  0.580  0.255  0.154  1.0
  O  O12  1  0.337  0.008  0.650  1.0
  O  O13  1  0.525  0.328  0.666  1.0
  O  O14  1  0.774  0.571  0.159  1.0
  O  O15  1  0.730  0.905  0.827  1.0
  O  O16  1  0.239  0.411  0.868  1.0
  O  O17  1  0.497  0.662  0.351  1.0
  O  O18  1  0.673  0.972  0.328  1.0
  O  O19  1  0.185  0.479  0.368  1.0
  O  O20  1  0.425  0.730  0.851  1.0
  O  O21  1  0.087  0.763  0.175  1.0
  O  O22  1  0.022  0.831  0.663  1.0
  F  F23  1  0.837  0.518  0.659  1.0
  F  F24  1  0.266  0.076  0.143  1.0
[/CIF]
.