The material structure described by Li4Fe7(OF7)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(7), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(7)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the second Li site, Li(2) is bonded to one F(1), one F(12), one F(3), and one F(6) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(7)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(14), and one F(9) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(5)F6 octahedra, corners with two equivalent Fe(7)F6 octahedra, and corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the fourth Li site, Li(4) is bonded to one F(11), one F(13), one F(4), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(5)F6 octahedra, corners with two equivalent Fe(7)F6 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(10), one F(14), one F(3), one F(6), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Fe(5)F6 octahedra,  an edgeedge with one Fe(7)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(13), one F(3), and one F(7) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(13), one F(6), one F(7), and one F(8) atom to form FeOF5 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(11), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(5)F6 octahedra,  an edgeedge with one Fe(7)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. In the fifth Fe site, Fe(5) is bonded to one F(12), one F(14), one F(2), one F(4), one F(5), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(1)OF3 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and edges with two equivalent Fe(7)F6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one F(13), one F(3), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the seventh Fe site, Fe(7) is bonded to one F(10), one F(11), one F(12), one F(14), one F(2), and one F(4) atom to form FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(1)OF3 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and edges with two equivalent Fe(5)F6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share corners with two equivalent F(13)LiFe3 tetrahedra, corners with two equivalent F(3)LiFe3 tetrahedra, and  a cornercorner with one F(1)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(3)LiFe3 tetrahedra,  a cornercorner with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one F(13)LiFe3 tetrahedra, and  an edgeedge with one F(3)LiFe3 tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(5), and one Fe(7) atom. In the third F site, F(3) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(6) atom to form distorted FLiFe3 tetrahedra that share  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with two equivalent O(1)LiFe3 trigonal pyramids,  an edgeedge with one F(13)LiFe3 tetrahedra, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(4), one Fe(5), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar 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 trigonal planar geometry to one Li(3), one Fe(1), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one Fe(7) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(5), and one Fe(7) atom. In the thirteenth F site, F(13) is bonded to one Li(4), one Fe(2), one Fe(3), and one Fe(6) atom to form distorted FLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 trigonal pyramids,  an edgeedge with one F(3)LiFe3 tetrahedra, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the fourteenth F site, F(14) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(5), and one Fe(7) 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   6.156
_cell_length_b   6.269
_cell_length_c   10.859
_cell_angle_alpha   90.117
_cell_angle_beta   72.617
_cell_angle_gamma   120.707
_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  0.846  0.196  0.445  1.0
  Li  Li1  1  0.135  0.317  0.057  1.0
  Li  Li2  1  0.854  0.674  0.948  1.0
  Li  Li3  1  0.144  0.813  0.558  1.0
  Fe  Fe4  1  0.521  0.006  0.991  1.0
  Fe  Fe5  1  0.523  0.272  0.252  1.0
  Fe  Fe6  1  0.514  0.742  0.243  1.0
  Fe  Fe7  1  0.489  0.484  0.503  1.0
  Fe  Fe8  1  0.492  0.248  0.750  1.0
  Fe  Fe9  1  0.978  0.730  0.252  1.0
  Fe  Fe10  1  0.505  0.753  0.748  1.0
  O  O11  1  0.729  0.397  0.376  1.0
  O  O12  1  0.741  0.630  0.138  1.0
  F  F13  1  0.744  0.125  0.121  1.0
  F  F14  1  0.714  0.101  0.637  1.0
  F  F15  1  0.270  0.104  0.129  1.0
  F  F16  1  0.746  0.621  0.630  1.0
  F  F17  1  0.272  0.124  0.629  1.0
  F  F18  1  0.258  0.641  0.122  1.0
  F  F19  1  0.241  0.378  0.379  1.0
  F  F20  1  0.743  0.876  0.376  1.0
  F  F21  1  0.706  0.357  0.876  1.0
  F  F22  1  0.723  0.865  0.881  1.0
  F  F23  1  0.293  0.636  0.613  1.0
  F  F24  1  0.284  0.407  0.868  1.0
  F  F25  1  0.274  0.875  0.354  1.0
  F  F26  1  0.261  0.881  0.875  1.0
[/CIF]
.
The material structure described by Li4Fe7(OF7)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(7), and one F(8) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(7)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-63°. In the second Li site, Li(2) is bonded to one F(1), one F(12), one F(3), and one F(6) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(5)F6 octahedra,  a cornercorner with one Fe(7)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(14), and one F(9) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(5)F6 octahedra, corners with two equivalent Fe(7)F6 octahedra, and corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the fourth Li site, Li(4) is bonded to one F(11), one F(13), one F(4), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra,  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(5)F6 octahedra, corners with two equivalent Fe(7)F6 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(10), one F(14), one F(3), one F(6), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Fe(5)F6 octahedra,  an edgeedge with one Fe(7)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one F(1), one F(13), one F(3), and one F(7) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(6)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(13), one F(6), one F(7), and one F(8) atom to form FeOF5 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(6)O2F4 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(11), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with three equivalent Li(4)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(5)F6 octahedra,  an edgeedge with one Fe(7)F6 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. In the fifth Fe site, Fe(5) is bonded to one F(12), one F(14), one F(2), one F(4), one F(5), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(1)OF3 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and edges with two equivalent Fe(7)F6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one F(13), one F(3), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the seventh Fe site, Fe(7) is bonded to one F(10), one F(11), one F(12), one F(14), one F(2), and one F(4) atom to form FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(1)OF3 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, and edges with two equivalent Fe(5)F6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share corners with two equivalent F(13)LiFe3 tetrahedra, corners with two equivalent F(3)LiFe3 tetrahedra, and  a cornercorner with one F(1)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(3)LiFe3 tetrahedra,  a cornercorner with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one F(13)LiFe3 tetrahedra, and  an edgeedge with one F(3)LiFe3 tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(5), and one Fe(7) atom. In the third F site, F(3) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(6) atom to form distorted FLiFe3 tetrahedra that share  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with two equivalent O(1)LiFe3 trigonal pyramids,  an edgeedge with one F(13)LiFe3 tetrahedra, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(4), one Fe(5), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar 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 trigonal planar geometry to one Li(3), one Fe(1), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one Fe(7) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(5), and one Fe(7) atom. In the thirteenth F site, F(13) is bonded to one Li(4), one Fe(2), one Fe(3), and one Fe(6) atom to form distorted FLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 trigonal pyramids,  an edgeedge with one F(3)LiFe3 tetrahedra, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the fourteenth F site, F(14) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(5), and one Fe(7) 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   6.156
_cell_length_b   6.269
_cell_length_c   10.859
_cell_angle_alpha   90.117
_cell_angle_beta   72.617
_cell_angle_gamma   120.707
_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  0.846  0.196  0.445  1.0
  Li  Li1  1  0.135  0.317  0.057  1.0
  Li  Li2  1  0.854  0.674  0.948  1.0
  Li  Li3  1  0.144  0.813  0.558  1.0
  Fe  Fe4  1  0.521  0.006  0.991  1.0
  Fe  Fe5  1  0.523  0.272  0.252  1.0
  Fe  Fe6  1  0.514  0.742  0.243  1.0
  Fe  Fe7  1  0.489  0.484  0.503  1.0
  Fe  Fe8  1  0.492  0.248  0.750  1.0
  Fe  Fe9  1  0.978  0.730  0.252  1.0
  Fe  Fe10  1  0.505  0.753  0.748  1.0
  O  O11  1  0.729  0.397  0.376  1.0
  O  O12  1  0.741  0.630  0.138  1.0
  F  F13  1  0.744  0.125  0.121  1.0
  F  F14  1  0.714  0.101  0.637  1.0
  F  F15  1  0.270  0.104  0.129  1.0
  F  F16  1  0.746  0.621  0.630  1.0
  F  F17  1  0.272  0.124  0.629  1.0
  F  F18  1  0.258  0.641  0.122  1.0
  F  F19  1  0.241  0.378  0.379  1.0
  F  F20  1  0.743  0.876  0.376  1.0
  F  F21  1  0.706  0.357  0.876  1.0
  F  F22  1  0.723  0.865  0.881  1.0
  F  F23  1  0.293  0.636  0.613  1.0
  F  F24  1  0.284  0.407  0.868  1.0
  F  F25  1  0.274  0.875  0.354  1.0
  F  F26  1  0.261  0.881  0.875  1.0
[/CIF]
.