The material described by LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(13), and one O(6) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(5)O5 square pyramids, corners with three equivalent Fe(7)O5 square pyramids,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(7)O5 square pyramids, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(5), one O(6), and one O(9) atom to form distorted FeO5 square pyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(7), one O(8), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form distorted FeO5 square pyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(4)O5F octahedra,  an edgeedge with one Fe(5)O5 square pyramid, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-50°. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), one O(7), and one F(1) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded to one Li(1), one Fe(2), one Fe(5), and one Fe(8) atom to form a mixture of distorted face and corner-sharing OLiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded to one Li(1), one Fe(2), one Fe(5), and one Fe(8) atom to form a mixture of distorted face and corner-sharing OLiFe3 trigonal pyramids. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(4) atom. is represented by the CIF file [CIF]
data_LiFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.066
_cell_length_c   11.640
_cell_angle_alpha   90.691
_cell_angle_beta   89.419
_cell_angle_gamma   100.092
_symmetry_Int_Tables_number   1
_cell_volume   293.117
_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  0.701  0.294  0.255  1.0
  Fe  Fe1  1  0.009  0.988  0.001  1.0
  Fe  Fe2  1  0.023  0.971  0.250  1.0
  Fe  Fe3  1  0.026  0.020  0.501  1.0
  Fe  Fe4  1  0.001  0.987  0.748  1.0
  Fe  Fe5  1  0.436  0.563  0.120  1.0
  Fe  Fe6  1  0.569  0.405  0.631  1.0
  Fe  Fe7  1  0.433  0.563  0.869  1.0
  Fe  Fe8  1  0.417  0.569  0.380  1.0
  O  O9  1  0.188  0.811  0.129  1.0
  O  O10  1  0.169  0.854  0.615  1.0
  O  O11  1  0.177  0.819  0.874  1.0
  O  O12  1  0.185  0.821  0.375  1.0
  O  O13  1  0.289  0.331  0.996  1.0
  O  O14  1  0.321  0.316  0.248  1.0
  O  O15  1  0.329  0.319  0.501  1.0
  O  O16  1  0.304  0.307  0.753  1.0
  O  O17  1  0.667  0.706  0.996  1.0
  O  O18  1  0.682  0.674  0.251  1.0
  O  O19  1  0.688  0.679  0.750  1.0
  O  O20  1  0.860  0.134  0.137  1.0
  O  O21  1  0.863  0.140  0.372  1.0
  O  O22  1  0.825  0.170  0.622  1.0
  F  F23  1  0.705  0.685  0.500  1.0
  F  F24  1  0.826  0.162  0.875  1.0
[/CIF]
.
The material described by LiFe8(O7F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(13), and one O(6) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(5)O5 square pyramids, corners with three equivalent Fe(7)O5 square pyramids,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(2), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(4)O5F octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(2), one O(3), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(7)O5 square pyramids, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(5), one O(6), and one O(9) atom to form distorted FeO5 square pyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(14), one O(7), one O(8), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the seventh Fe site, Fe(7) is bonded to one O(11), one O(3), one O(5), one O(8), and one O(9) atom to form distorted FeO5 square pyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(4)O5F octahedra,  an edgeedge with one Fe(5)O5 square pyramid, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-50°. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(6), one O(7), and one F(1) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Fe(3) and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the sixth O site, O(6) is bonded to one Li(1), one Fe(2), one Fe(5), and one Fe(8) atom to form a mixture of distorted face and corner-sharing OLiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(7) atom. In the tenth O site, O(10) is bonded to one Li(1), one Fe(2), one Fe(5), and one Fe(8) atom to form a mixture of distorted face and corner-sharing OLiFe3 trigonal pyramids. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(4), one Fe(6), and one Fe(7) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(6), and one Fe(8) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(4) atom. is represented by the CIF file [CIF]
data_LiFe8(O7F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.066
_cell_length_c   11.640
_cell_angle_alpha   90.691
_cell_angle_beta   89.419
_cell_angle_gamma   100.092
_symmetry_Int_Tables_number   1
_cell_volume   293.117
_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  0.701  0.294  0.255  1.0
  Fe  Fe1  1  0.009  0.988  0.001  1.0
  Fe  Fe2  1  0.023  0.971  0.250  1.0
  Fe  Fe3  1  0.026  0.020  0.501  1.0
  Fe  Fe4  1  0.001  0.987  0.748  1.0
  Fe  Fe5  1  0.436  0.563  0.120  1.0
  Fe  Fe6  1  0.569  0.405  0.631  1.0
  Fe  Fe7  1  0.433  0.563  0.869  1.0
  Fe  Fe8  1  0.417  0.569  0.380  1.0
  O  O9  1  0.188  0.811  0.129  1.0
  O  O10  1  0.169  0.854  0.615  1.0
  O  O11  1  0.177  0.819  0.874  1.0
  O  O12  1  0.185  0.821  0.375  1.0
  O  O13  1  0.289  0.331  0.996  1.0
  O  O14  1  0.321  0.316  0.248  1.0
  O  O15  1  0.329  0.319  0.501  1.0
  O  O16  1  0.304  0.307  0.753  1.0
  O  O17  1  0.667  0.706  0.996  1.0
  O  O18  1  0.682  0.674  0.251  1.0
  O  O19  1  0.688  0.679  0.750  1.0
  O  O20  1  0.860  0.134  0.137  1.0
  O  O21  1  0.863  0.140  0.372  1.0
  O  O22  1  0.825  0.170  0.622  1.0
  F  F23  1  0.705  0.685  0.500  1.0
  F  F24  1  0.826  0.162  0.875  1.0
[/CIF]
.