The structure described by Li7FeO5F crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(2)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted pentagonal pyramidal geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(7) atom. is represented by the CIF card [CIF]
data_Li7FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.531
_cell_length_c   5.668
_cell_angle_alpha   90.547
_cell_angle_beta   117.636
_cell_angle_gamma   116.234
_symmetry_Int_Tables_number   1
_cell_volume   130.788
_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  0.593  0.119  0.314  1.0
  Li  Li1  1  0.874  0.756  0.356  1.0
  Li  Li2  1  0.734  0.491  0.686  1.0
  Li  Li3  1  0.200  0.474  0.323  1.0
  Li  Li4  1  0.164  0.234  0.673  1.0
  Li  Li5  1  0.421  0.927  0.651  1.0
  Li  Li6  1  0.303  0.663  0.964  1.0
  Fe  Fe7  1  0.947  0.958  0.973  1.0
  O  O8  1  0.885  0.084  0.242  1.0
  O  O9  1  0.863  0.217  0.768  1.0
  O  O10  1  0.499  0.623  0.756  1.0
  O  O11  1  0.180  0.807  0.238  1.0
  O  O12  1  0.103  0.879  0.761  1.0
  F  F13  1  0.513  0.426  0.280  1.0
[/CIF]
.
The structure described by Li7FeO5F crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(2)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted pentagonal pyramidal geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(7) atom. is represented by the CIF card [CIF]
data_Li7FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.531
_cell_length_c   5.668
_cell_angle_alpha   90.547
_cell_angle_beta   117.636
_cell_angle_gamma   116.234
_symmetry_Int_Tables_number   1
_cell_volume   130.788
_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  0.593  0.119  0.314  1.0
  Li  Li1  1  0.874  0.756  0.356  1.0
  Li  Li2  1  0.734  0.491  0.686  1.0
  Li  Li3  1  0.200  0.474  0.323  1.0
  Li  Li4  1  0.164  0.234  0.673  1.0
  Li  Li5  1  0.421  0.927  0.651  1.0
  Li  Li6  1  0.303  0.663  0.964  1.0
  Fe  Fe7  1  0.947  0.958  0.973  1.0
  O  O8  1  0.885  0.084  0.242  1.0
  O  O9  1  0.863  0.217  0.768  1.0
  O  O10  1  0.499  0.623  0.756  1.0
  O  O11  1  0.180  0.807  0.238  1.0
  O  O12  1  0.103  0.879  0.761  1.0
  F  F13  1  0.513  0.426  0.280  1.0
[/CIF]
.