The crystal structure described by Li5FeO3F crystallizes in the monoclinic Pm space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and one F(2) atom to form LiO3F tetrahedra that share corners with four equivalent Li(5)O2F2 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(4), and one F(1) atom to form LiO3F tetrahedra that share corners with four equivalent Li(5)O2F2 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, and edges with two equivalent Li(7)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(4) atoms. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share corners with two equivalent Li(5)O2F2 tetrahedra, corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Li(7)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(5)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(5)O2F2 tetrahedra, corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(3), and one F(1) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(4), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(6), two equivalent Li(7), and one Fe(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(6), two equivalent Li(7), and one Fe(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), 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(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), two equivalent Li(5), and one Fe(1) atom to form distorted corner-sharing FLi3Fe tetrahedra. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(5), and one Fe(2) atom to form distorted corner-sharing FLi3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.466
_cell_length_c   6.667
_cell_angle_alpha   89.999
_cell_angle_beta   89.998
_cell_angle_gamma   85.788
_symmetry_Int_Tables_number   1
_cell_volume   198.581
_cell_formula_units_Z   2
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
  F  F0  1  0.708  0.317  0.750  1.0
  F  F1  1  0.707  0.315  0.250  1.0
  Fe  Fe2  1  0.694  0.730  0.750  1.0
  Fe  Fe3  1  0.292  0.332  0.250  1.0
  Li  Li4  1  0.991  0.906  0.250  1.0
  Li  Li5  1  0.656  0.661  0.250  1.0
  Li  Li6  1  0.361  0.370  0.750  1.0
  Li  Li7  1  0.120  0.034  0.750  1.0
  Li  Li8  1  0.829  0.195  1.000  1.0
  Li  Li9  1  0.829  0.195  0.500  1.0
  Li  Li10  1  0.406  0.915  0.021  1.0
  Li  Li11  1  0.406  0.915  0.479  1.0
  Li  Li12  1  0.111  0.622  0.980  1.0
  Li  Li13  1  0.111  0.622  0.520  1.0
  O  O14  1  0.310  0.730  0.750  1.0
  O  O15  1  0.296  0.715  0.250  1.0
  O  O16  1  0.793  0.831  0.485  1.0
  O  O17  1  0.793  0.831  0.015  1.0
  O  O18  1  0.193  0.233  0.985  1.0
  O  O19  1  0.193  0.233  0.515  1.0
[/CIF]
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The crystal structure described by Li5FeO3F crystallizes in the monoclinic Pm space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and one F(2) atom to form LiO3F tetrahedra that share corners with four equivalent Li(5)O2F2 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra, and edges with two equivalent Li(6)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(4), and one F(1) atom to form LiO3F tetrahedra that share corners with four equivalent Li(5)O2F2 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra, and edges with two equivalent Li(7)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(4) atoms. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share corners with two equivalent Li(5)O2F2 tetrahedra, corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Li(7)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(5)O2F2 tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with four equivalent Li(7)O4 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(5)O2F2 tetrahedra, corners with two equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with four equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(3), and one F(1) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(4), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(6), two equivalent Li(7), and one Fe(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(6), two equivalent Li(7), and one Fe(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), 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(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), two equivalent Li(5), and one Fe(1) atom to form distorted corner-sharing FLi3Fe tetrahedra. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(5), and one Fe(2) atom to form distorted corner-sharing FLi3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.466
_cell_length_c   6.667
_cell_angle_alpha   89.999
_cell_angle_beta   89.998
_cell_angle_gamma   85.788
_symmetry_Int_Tables_number   1
_cell_volume   198.581
_cell_formula_units_Z   2
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
  F  F0  1  0.708  0.317  0.750  1.0
  F  F1  1  0.707  0.315  0.250  1.0
  Fe  Fe2  1  0.694  0.730  0.750  1.0
  Fe  Fe3  1  0.292  0.332  0.250  1.0
  Li  Li4  1  0.991  0.906  0.250  1.0
  Li  Li5  1  0.656  0.661  0.250  1.0
  Li  Li6  1  0.361  0.370  0.750  1.0
  Li  Li7  1  0.120  0.034  0.750  1.0
  Li  Li8  1  0.829  0.195  1.000  1.0
  Li  Li9  1  0.829  0.195  0.500  1.0
  Li  Li10  1  0.406  0.915  0.021  1.0
  Li  Li11  1  0.406  0.915  0.479  1.0
  Li  Li12  1  0.111  0.622  0.980  1.0
  Li  Li13  1  0.111  0.622  0.520  1.0
  O  O14  1  0.310  0.730  0.750  1.0
  O  O15  1  0.296  0.715  0.250  1.0
  O  O16  1  0.793  0.831  0.485  1.0
  O  O17  1  0.793  0.831  0.015  1.0
  O  O18  1  0.193  0.233  0.985  1.0
  O  O19  1  0.193  0.233  0.515  1.0
[/CIF]
.