The compound described by LiFe5O5F crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(2), one O(3), and three equivalent F(1) atoms to form LiO2F3 trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with six equivalent Li(1)O2F3 trigonal bipyramids, edges with three equivalent Fe(4)O4F trigonal bipyramids, and edges with three equivalent Fe(5)O4F trigonal bipyramids. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and three equivalent O(4) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O2F3 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, edges with three equivalent Fe(4)O4F trigonal bipyramids, and edges with three equivalent Fe(3)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and three equivalent O(5) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O2F3 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with six equivalent Fe(2)O5 trigonal bipyramids, edges with three equivalent Fe(5)O4F trigonal bipyramids, and edges with three equivalent Fe(3)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(4), one O(5), and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O4F trigonal bipyramid,  a cornercorner with one Fe(5)O4F trigonal bipyramid, corners with six equivalent Fe(3)O5 trigonal bipyramids, edges with three equivalent Fe(1)O5 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(4), three equivalent O(3), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(5)O4F trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with six equivalent Fe(4)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(1)O5 trigonal bipyramids. In the fifth Fe site, Fe(5) is bonded to one O(5), three equivalent O(2), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(4)O4F trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with six equivalent Fe(5)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and three equivalent Fe(3) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(2)LiFe4 trigonal bipyramid,  a cornercorner with one O(3)LiFe4 trigonal bipyramid, corners with six equivalent O(1)Fe5 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent O(5)Fe5 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(2), and three equivalent Fe(5) atoms to form OLiFe4 trigonal bipyramids that share  a cornercorner with one O(1)Fe5 trigonal bipyramid,  a cornercorner with one O(3)LiFe4 trigonal bipyramid, corners with six equivalent O(2)LiFe4 trigonal bipyramids, edges with three equivalent O(5)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and three equivalent Fe(4) atoms to form OLiFe4 trigonal bipyramids that share  a cornercorner with one O(1)Fe5 trigonal bipyramid,  a cornercorner with one O(2)LiFe4 trigonal bipyramid, corners with six equivalent O(3)LiFe4 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(1) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(5)Fe5 trigonal bipyramid,  a cornercorner with one F(1)Li3Fe2 trigonal bipyramid, corners with six equivalent O(4)Fe5 trigonal bipyramids, edges with three equivalent O(1)Fe5 trigonal bipyramids, and edges with three equivalent O(3)LiFe4 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Fe(3), one Fe(5), and three equivalent Fe(2) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(4)Fe5 trigonal bipyramid,  a cornercorner with one F(1)Li3Fe2 trigonal bipyramid, corners with six equivalent O(5)Fe5 trigonal bipyramids, edges with three equivalent O(1)Fe5 trigonal bipyramids, and edges with three equivalent O(2)LiFe4 trigonal bipyramids. F(1) is bonded to three equivalent Li(1), one Fe(4), and one Fe(5) atom to form FLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(4)Fe5 trigonal bipyramid,  a cornercorner with one O(5)Fe5 trigonal bipyramid, corners with six equivalent F(1)Li3Fe2 trigonal bipyramids, edges with three equivalent O(2)LiFe4 trigonal bipyramids, and edges with three equivalent O(3)LiFe4 trigonal bipyramids. is represented by the CIF card [CIF]
data_LiFe5O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.478
_cell_length_b   3.500
_cell_length_c   13.123
_cell_angle_alpha   90.000
_cell_angle_beta   89.986
_cell_angle_gamma   120.203
_symmetry_Int_Tables_number   1
_cell_volume   138.065
_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  0.338  0.669  0.982  1.0
  Fe  Fe1  1  0.325  0.662  0.307  1.0
  Fe  Fe2  1  0.328  0.664  0.654  1.0
  Fe  Fe3  1  0.668  0.334  0.481  1.0
  Fe  Fe4  1  0.667  0.334  0.158  1.0
  Fe  Fe5  1  0.672  0.336  0.803  1.0
  O  O6  1  0.337  0.668  0.479  1.0
  O  O7  1  0.343  0.672  0.820  1.0
  O  O8  1  0.338  0.669  0.140  1.0
  O  O9  1  0.655  0.328  0.318  1.0
  O  O10  1  0.658  0.329  0.642  1.0
  F  F11  1  0.670  0.335  0.980  1.0
[/CIF]
.
The compound described by LiFe5O5F crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(2), one O(3), and three equivalent F(1) atoms to form LiO2F3 trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with six equivalent Li(1)O2F3 trigonal bipyramids, edges with three equivalent Fe(4)O4F trigonal bipyramids, and edges with three equivalent Fe(5)O4F trigonal bipyramids. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), and three equivalent O(4) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O2F3 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, edges with three equivalent Fe(4)O4F trigonal bipyramids, and edges with three equivalent Fe(3)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and three equivalent O(5) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O2F3 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with six equivalent Fe(2)O5 trigonal bipyramids, edges with three equivalent Fe(5)O4F trigonal bipyramids, and edges with three equivalent Fe(3)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(4), one O(5), and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O4F trigonal bipyramid,  a cornercorner with one Fe(5)O4F trigonal bipyramid, corners with six equivalent Fe(3)O5 trigonal bipyramids, edges with three equivalent Fe(1)O5 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(4), three equivalent O(3), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(5)O4F trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with six equivalent Fe(4)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(1)O5 trigonal bipyramids. In the fifth Fe site, Fe(5) is bonded to one O(5), three equivalent O(2), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(4)O4F trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with six equivalent Fe(5)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and three equivalent Fe(3) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(2)LiFe4 trigonal bipyramid,  a cornercorner with one O(3)LiFe4 trigonal bipyramid, corners with six equivalent O(1)Fe5 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent O(5)Fe5 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(2), and three equivalent Fe(5) atoms to form OLiFe4 trigonal bipyramids that share  a cornercorner with one O(1)Fe5 trigonal bipyramid,  a cornercorner with one O(3)LiFe4 trigonal bipyramid, corners with six equivalent O(2)LiFe4 trigonal bipyramids, edges with three equivalent O(5)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and three equivalent Fe(4) atoms to form OLiFe4 trigonal bipyramids that share  a cornercorner with one O(1)Fe5 trigonal bipyramid,  a cornercorner with one O(2)LiFe4 trigonal bipyramid, corners with six equivalent O(3)LiFe4 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(1) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(5)Fe5 trigonal bipyramid,  a cornercorner with one F(1)Li3Fe2 trigonal bipyramid, corners with six equivalent O(4)Fe5 trigonal bipyramids, edges with three equivalent O(1)Fe5 trigonal bipyramids, and edges with three equivalent O(3)LiFe4 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Fe(3), one Fe(5), and three equivalent Fe(2) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(4)Fe5 trigonal bipyramid,  a cornercorner with one F(1)Li3Fe2 trigonal bipyramid, corners with six equivalent O(5)Fe5 trigonal bipyramids, edges with three equivalent O(1)Fe5 trigonal bipyramids, and edges with three equivalent O(2)LiFe4 trigonal bipyramids. F(1) is bonded to three equivalent Li(1), one Fe(4), and one Fe(5) atom to form FLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(4)Fe5 trigonal bipyramid,  a cornercorner with one O(5)Fe5 trigonal bipyramid, corners with six equivalent F(1)Li3Fe2 trigonal bipyramids, edges with three equivalent O(2)LiFe4 trigonal bipyramids, and edges with three equivalent O(3)LiFe4 trigonal bipyramids. is represented by the CIF card [CIF]
data_LiFe5O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.478
_cell_length_b   3.500
_cell_length_c   13.123
_cell_angle_alpha   90.000
_cell_angle_beta   89.986
_cell_angle_gamma   120.203
_symmetry_Int_Tables_number   1
_cell_volume   138.065
_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  0.338  0.669  0.982  1.0
  Fe  Fe1  1  0.325  0.662  0.307  1.0
  Fe  Fe2  1  0.328  0.664  0.654  1.0
  Fe  Fe3  1  0.668  0.334  0.481  1.0
  Fe  Fe4  1  0.667  0.334  0.158  1.0
  Fe  Fe5  1  0.672  0.336  0.803  1.0
  O  O6  1  0.337  0.668  0.479  1.0
  O  O7  1  0.343  0.672  0.820  1.0
  O  O8  1  0.338  0.669  0.140  1.0
  O  O9  1  0.655  0.328  0.318  1.0
  O  O10  1  0.658  0.329  0.642  1.0
  F  F11  1  0.670  0.335  0.980  1.0
[/CIF]
.