The material structure described by Li9Fe3(OF7)2 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Li(5)F6 octahedra,  an edgeedge with one Li(6)F6 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Fe(3)F6 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(2)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)OF3 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(4), one F(6), and one F(7) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Li(5)F6 octahedra, corners with two equivalent Li(6)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra, and corners with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(3), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(5)F6 octahedra,  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, and corners with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the fifth Li site, Li(5) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, and edges with two equivalent Fe(3)F6 octahedra. In the sixth Li site, Li(6) is bonded to two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, and edges with two equivalent Fe(3)F6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(3)OF3 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(3)OF3 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, and edges with two equivalent Li(6)F6 octahedra. O(1) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLi2Fe2 trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one Fe(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like 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 rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(5), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Li(6), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Fe(3) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(5), and one Li(6) atom. is represented by the CIF file [CIF]
data_Li9Fe3(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.992
_cell_length_c   10.309
_cell_angle_alpha   90.793
_cell_angle_beta   106.130
_cell_angle_gamma   119.537
_symmetry_Int_Tables_number   1
_cell_volume   301.159
_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  0.971  0.231  0.741  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.637  0.589  0.693  1.0
  Li  Li3  1  0.363  0.411  0.307  1.0
  Li  Li4  1  0.379  0.922  0.808  1.0
  Li  Li5  1  0.621  0.078  0.192  1.0
  Li  Li6  1  0.500  0.000  0.500  1.0
  Li  Li7  1  0.029  0.769  0.259  1.0
  Li  Li8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.500  0.500  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.000  1.0
  Fe  Fe11  1  0.000  0.500  0.500  1.0
  O  O12  1  0.247  0.350  0.101  1.0
  O  O13  1  0.753  0.650  0.899  1.0
  F  F14  1  0.245  0.129  0.873  1.0
  F  F15  1  0.756  0.399  0.122  1.0
  F  F16  1  0.230  0.869  0.121  1.0
  F  F17  1  0.770  0.131  0.879  1.0
  F  F18  1  0.244  0.601  0.878  1.0
  F  F19  1  0.755  0.871  0.127  1.0
  F  F20  1  0.767  0.380  0.617  1.0
  F  F21  1  0.769  0.148  0.389  1.0
  F  F22  1  0.223  0.378  0.617  1.0
  F  F23  1  0.756  0.901  0.617  1.0
  F  F24  1  0.244  0.099  0.383  1.0
  F  F25  1  0.777  0.622  0.383  1.0
  F  F26  1  0.231  0.852  0.611  1.0
  F  F27  1  0.233  0.620  0.383  1.0
[/CIF]
.
The material structure described by Li9Fe3(OF7)2 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Li(5)F6 octahedra,  an edgeedge with one Li(6)F6 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Fe(3)F6 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, and  an edgeedge with one Fe(2)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)OF3 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(4), one F(6), and one F(7) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Li(5)F6 octahedra, corners with two equivalent Li(6)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra, and corners with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(3), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(5)F6 octahedra,  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, and corners with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the fifth Li site, Li(5) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, and edges with two equivalent Fe(3)F6 octahedra. In the sixth Li site, Li(6) is bonded to two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, and edges with two equivalent Fe(3)F6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(3)OF3 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(3)OF3 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, and edges with two equivalent Li(6)F6 octahedra. O(1) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLi2Fe2 trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one Fe(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like 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 rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(5), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Li(6), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(6), and one Fe(3) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(5), and one Li(6) atom. is represented by the CIF file [CIF]
data_Li9Fe3(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.992
_cell_length_c   10.309
_cell_angle_alpha   90.793
_cell_angle_beta   106.130
_cell_angle_gamma   119.537
_symmetry_Int_Tables_number   1
_cell_volume   301.159
_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  0.971  0.231  0.741  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.637  0.589  0.693  1.0
  Li  Li3  1  0.363  0.411  0.307  1.0
  Li  Li4  1  0.379  0.922  0.808  1.0
  Li  Li5  1  0.621  0.078  0.192  1.0
  Li  Li6  1  0.500  0.000  0.500  1.0
  Li  Li7  1  0.029  0.769  0.259  1.0
  Li  Li8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.500  0.500  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.000  1.0
  Fe  Fe11  1  0.000  0.500  0.500  1.0
  O  O12  1  0.247  0.350  0.101  1.0
  O  O13  1  0.753  0.650  0.899  1.0
  F  F14  1  0.245  0.129  0.873  1.0
  F  F15  1  0.756  0.399  0.122  1.0
  F  F16  1  0.230  0.869  0.121  1.0
  F  F17  1  0.770  0.131  0.879  1.0
  F  F18  1  0.244  0.601  0.878  1.0
  F  F19  1  0.755  0.871  0.127  1.0
  F  F20  1  0.767  0.380  0.617  1.0
  F  F21  1  0.769  0.148  0.389  1.0
  F  F22  1  0.223  0.378  0.617  1.0
  F  F23  1  0.756  0.901  0.617  1.0
  F  F24  1  0.244  0.099  0.383  1.0
  F  F25  1  0.777  0.622  0.383  1.0
  F  F26  1  0.231  0.852  0.611  1.0
  F  F27  1  0.233  0.620  0.383  1.0
[/CIF]
.