The material described by LiFe7O7F crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form LiO2F3 trigonal bipyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with six equivalent Li(1)O2F3 trigonal bipyramids, and edges with six equivalent Fe(4)O4F trigonal bipyramids. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and three equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), 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(1)O5 trigonal bipyramid, corners with six equivalent Fe(2)O5 trigonal bipyramids, edges with three equivalent Fe(4)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(3), one O(4), and three equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O4F trigonal bipyramid, corners with seven 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(1), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with seven equivalent Fe(4)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and three equivalent Fe(4) atoms to form OLiFe4 trigonal bipyramids that share  a cornercorner with one O(2)Fe5 trigonal bipyramid, corners with seven equivalent O(1)LiFe4 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the second O site, O(2) 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(1)LiFe4 trigonal bipyramid, corners with seven equivalent O(2)Fe5 trigonal bipyramids, edges with three equivalent O(3)Fe5 trigonal bipyramids, and edges with three equivalent O(4)Fe5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Fe(3) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OFe5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(2) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(3)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(2)Fe5 trigonal bipyramids, and edges with three equivalent O(1)LiFe4 trigonal bipyramids. F(1) is bonded to three equivalent Li(1) and two equivalent Fe(4) atoms to form FLi3Fe2 trigonal bipyramids that share corners with two equivalent O(4)Fe5 trigonal bipyramids, corners with six equivalent F(1)Li3Fe2 trigonal bipyramids, and edges with six equivalent O(1)LiFe4 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiFe7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.562
_cell_length_b   3.562
_cell_length_c   17.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.371
_symmetry_Int_Tables_number   1
_cell_volume   197.950
_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  0.671  0.329  0.500  1.0
  Fe  Fe1  1  0.674  0.326  0.000  1.0
  Fe  Fe2  1  0.671  0.329  0.749  1.0
  Fe  Fe3  1  0.671  0.329  0.251  1.0
  Fe  Fe4  1  0.343  0.657  0.875  1.0
  Fe  Fe5  1  0.334  0.666  0.376  1.0
  Fe  Fe6  1  0.343  0.657  0.125  1.0
  Fe  Fe7  1  0.334  0.666  0.624  1.0
  O  O8  1  0.665  0.335  0.621  1.0
  O  O9  1  0.671  0.329  0.875  1.0
  O  O10  1  0.665  0.335  0.379  1.0
  O  O11  1  0.671  0.329  0.125  1.0
  O  O12  1  0.320  0.680  0.000  1.0
  O  O13  1  0.317  0.683  0.749  1.0
  O  O14  1  0.317  0.683  0.251  1.0
  F  F15  1  0.330  0.670  0.500  1.0
[/CIF]
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The material described by LiFe7O7F crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form LiO2F3 trigonal bipyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with six equivalent Li(1)O2F3 trigonal bipyramids, and edges with six equivalent Fe(4)O4F trigonal bipyramids. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and three equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), 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(1)O5 trigonal bipyramid, corners with six equivalent Fe(2)O5 trigonal bipyramids, edges with three equivalent Fe(4)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(3), one O(4), and three equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O4F trigonal bipyramid, corners with seven 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(1), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with seven equivalent Fe(4)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and three equivalent Fe(4) atoms to form OLiFe4 trigonal bipyramids that share  a cornercorner with one O(2)Fe5 trigonal bipyramid, corners with seven equivalent O(1)LiFe4 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the second O site, O(2) 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(1)LiFe4 trigonal bipyramid, corners with seven equivalent O(2)Fe5 trigonal bipyramids, edges with three equivalent O(3)Fe5 trigonal bipyramids, and edges with three equivalent O(4)Fe5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Fe(3) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OFe5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(2) atoms to form OFe5 trigonal bipyramids that share  a cornercorner with one O(3)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(2)Fe5 trigonal bipyramids, and edges with three equivalent O(1)LiFe4 trigonal bipyramids. F(1) is bonded to three equivalent Li(1) and two equivalent Fe(4) atoms to form FLi3Fe2 trigonal bipyramids that share corners with two equivalent O(4)Fe5 trigonal bipyramids, corners with six equivalent F(1)Li3Fe2 trigonal bipyramids, and edges with six equivalent O(1)LiFe4 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiFe7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.562
_cell_length_b   3.562
_cell_length_c   17.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.371
_symmetry_Int_Tables_number   1
_cell_volume   197.950
_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  0.671  0.329  0.500  1.0
  Fe  Fe1  1  0.674  0.326  0.000  1.0
  Fe  Fe2  1  0.671  0.329  0.749  1.0
  Fe  Fe3  1  0.671  0.329  0.251  1.0
  Fe  Fe4  1  0.343  0.657  0.875  1.0
  Fe  Fe5  1  0.334  0.666  0.376  1.0
  Fe  Fe6  1  0.343  0.657  0.125  1.0
  Fe  Fe7  1  0.334  0.666  0.624  1.0
  O  O8  1  0.665  0.335  0.621  1.0
  O  O9  1  0.671  0.329  0.875  1.0
  O  O10  1  0.665  0.335  0.379  1.0
  O  O11  1  0.671  0.329  0.125  1.0
  O  O12  1  0.320  0.680  0.000  1.0
  O  O13  1  0.317  0.683  0.749  1.0
  O  O14  1  0.317  0.683  0.251  1.0
  F  F15  1  0.330  0.670  0.500  1.0
[/CIF]
.