Fe7O7F crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O4F trigonal bipyramid, corners with seven equivalent Fe(1)O5 trigonal bipyramids, edges with three equivalent Fe(3)O5 trigonal bipyramids, and edges with three equivalent Fe(4)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), three equivalent O(4), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with seven equivalent Fe(2)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)O5 trigonal bipyramid, corners with six equivalent Fe(3)O5 trigonal bipyramids, edges with three equivalent Fe(2)O4F trigonal bipyramids, and edges with three equivalent Fe(1)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and three equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and three equivalent Fe(4) atoms to form a mixture of edge and corner-sharing OFe5 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)Fe5 trigonal bipyramid, corners with six equivalent O(2)Fe5 trigonal bipyramids, edges with three equivalent O(3)Fe5 trigonal bipyramids, and edges with three equivalent O(4)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(1) atoms to form OFe5 trigonal bipyramids that share corners with seven equivalent O(3)Fe5 trigonal bipyramids,  a cornercorner with one O(4)Fe4 trigonal pyramid, edges with three equivalent O(1)Fe5 trigonal bipyramids, and edges with three equivalent O(2)Fe5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3) and three equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share  a cornercorner with one O(3)Fe5 trigonal bipyramid, corners with six equivalent O(4)Fe4 trigonal pyramids, and edges with three equivalent O(2)Fe5 trigonal bipyramids. F(1) is bonded in a linear geometry to two equivalent Fe(2) atoms.
Fe7O7F crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O4F trigonal bipyramid, corners with seven equivalent Fe(1)O5 trigonal bipyramids, edges with three equivalent Fe(3)O5 trigonal bipyramids, and edges with three equivalent Fe(4)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 2.26 Å. The Fe(1)-O(2) bond length is 2.29 Å. There are two shorter (2.00 Å) and one longer (2.14 Å) Fe(1)-O(3) bond length. In the second Fe site, Fe(2) is bonded to one O(2), three equivalent O(4), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with seven equivalent Fe(2)O4F trigonal bipyramids, and edges with three equivalent Fe(3)O5 trigonal bipyramids. The Fe(2)-O(2) bond length is 2.29 Å. There is one shorter (2.05 Å) and two longer (2.06 Å) Fe(2)-O(4) bond lengths. The Fe(2)-F(1) bond length is 1.98 Å. 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)O5 trigonal bipyramid, corners with six equivalent Fe(3)O5 trigonal bipyramids, edges with three equivalent Fe(2)O4F trigonal bipyramids, and edges with three equivalent Fe(1)O5 trigonal bipyramids. The Fe(3)-O(3) bond length is 2.25 Å. The Fe(3)-O(4) bond length is 2.15 Å. There is one shorter (1.99 Å) and two longer (2.08 Å) Fe(3)-O(2) bond lengths. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and three equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. Both Fe(4)-O(3) bond lengths are 2.25 Å. There is one shorter (1.98 Å) and two longer (2.08 Å) Fe(4)-O(1) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and three equivalent Fe(4) atoms to form a mixture of edge and corner-sharing OFe5 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)Fe5 trigonal bipyramid, corners with six equivalent O(2)Fe5 trigonal bipyramids, edges with three equivalent O(3)Fe5 trigonal bipyramids, and edges with three equivalent O(4)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(1) atoms to form OFe5 trigonal bipyramids that share corners with seven equivalent O(3)Fe5 trigonal bipyramids,  a cornercorner with one O(4)Fe4 trigonal pyramid, edges with three equivalent O(1)Fe5 trigonal bipyramids, and edges with three equivalent O(2)Fe5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3) and three equivalent Fe(2) atoms to form OFe4 trigonal pyramids that share  a cornercorner with one O(3)Fe5 trigonal bipyramid, corners with six equivalent O(4)Fe4 trigonal pyramids, and edges with three equivalent O(2)Fe5 trigonal bipyramids. F(1) is bonded in a linear geometry to two equivalent Fe(2) atoms.