The material described by Li4Fe7(OF7)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one F(5), one F(6), and one F(7) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(3)F6 octahedra, and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-54°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(3)F6 octahedra, corners with three equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third Fe site, Fe(3) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(6), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(5), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. O(1) is bonded to one Li(2), one Fe(2), one Fe(4), and one Fe(5) atom to form corner-sharing OLiFe3 tetrahedra. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF card [CIF]
data_Li4Fe7(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   6.124
_cell_length_c   10.699
_cell_angle_alpha   92.164
_cell_angle_beta   90.717
_cell_angle_gamma   91.116
_symmetry_Int_Tables_number   1
_cell_volume   338.815
_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  0.553  0.231  0.084  1.0
  Li  Li1  1  0.027  0.747  0.404  1.0
  Li  Li2  1  0.973  0.253  0.596  1.0
  Li  Li3  1  0.447  0.769  0.916  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.506  0.747  0.238  1.0
  Fe  Fe6  1  0.996  0.238  0.262  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.004  0.762  0.738  1.0
  Fe  Fe10  1  0.494  0.253  0.762  1.0
  O  O11  1  0.663  0.747  0.411  1.0
  O  O12  1  0.337  0.253  0.589  1.0
  F  F13  1  0.301  0.727  0.075  1.0
  F  F14  1  0.198  0.267  0.090  1.0
  F  F15  1  0.728  0.026  0.180  1.0
  F  F16  1  0.752  0.483  0.164  1.0
  F  F17  1  0.219  0.502  0.330  1.0
  F  F18  1  0.225  0.982  0.330  1.0
  F  F19  1  0.793  0.251  0.436  1.0
  F  F20  1  0.207  0.749  0.564  1.0
  F  F21  1  0.775  0.018  0.670  1.0
  F  F22  1  0.781  0.498  0.670  1.0
  F  F23  1  0.248  0.517  0.836  1.0
  F  F24  1  0.272  0.974  0.820  1.0
  F  F25  1  0.802  0.733  0.910  1.0
  F  F26  1  0.699  0.273  0.925  1.0
[/CIF]
.
The material described by Li4Fe7(OF7)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(3)F6 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one F(5), one F(6), and one F(7) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Fe(2)OF5 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, edges with two equivalent Fe(3)F6 octahedra, and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-54°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(3)F6 octahedra, corners with three equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third Fe site, Fe(3) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeF6 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent F(6), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent F(5), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. O(1) is bonded to one Li(2), one Fe(2), one Fe(4), and one Fe(5) atom to form corner-sharing OLiFe3 tetrahedra. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF card [CIF]
data_Li4Fe7(OF7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   6.124
_cell_length_c   10.699
_cell_angle_alpha   92.164
_cell_angle_beta   90.717
_cell_angle_gamma   91.116
_symmetry_Int_Tables_number   1
_cell_volume   338.815
_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  0.553  0.231  0.084  1.0
  Li  Li1  1  0.027  0.747  0.404  1.0
  Li  Li2  1  0.973  0.253  0.596  1.0
  Li  Li3  1  0.447  0.769  0.916  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.506  0.747  0.238  1.0
  Fe  Fe6  1  0.996  0.238  0.262  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.004  0.762  0.738  1.0
  Fe  Fe10  1  0.494  0.253  0.762  1.0
  O  O11  1  0.663  0.747  0.411  1.0
  O  O12  1  0.337  0.253  0.589  1.0
  F  F13  1  0.301  0.727  0.075  1.0
  F  F14  1  0.198  0.267  0.090  1.0
  F  F15  1  0.728  0.026  0.180  1.0
  F  F16  1  0.752  0.483  0.164  1.0
  F  F17  1  0.219  0.502  0.330  1.0
  F  F18  1  0.225  0.982  0.330  1.0
  F  F19  1  0.793  0.251  0.436  1.0
  F  F20  1  0.207  0.749  0.564  1.0
  F  F21  1  0.775  0.018  0.670  1.0
  F  F22  1  0.781  0.498  0.670  1.0
  F  F23  1  0.248  0.517  0.836  1.0
  F  F24  1  0.272  0.974  0.820  1.0
  F  F25  1  0.802  0.733  0.910  1.0
  F  F26  1  0.699  0.273  0.925  1.0
[/CIF]
.