NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form NaO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. H(1) is bonded in a single-bond geometry to one O(3) atom. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Na(1)O12 cuboctahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Fe(1), and one H(1) atom.
NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form NaO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent Fe(1)O6 octahedra. All Na(1)-O(2) bond lengths are 3.05 Å. All Na(1)-O(3) bond lengths are 2.92 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. Both Fe(1)-O(2) bond lengths are 2.09 Å. All Fe(1)-O(3) bond lengths are 2.01 Å. H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.99 Å. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Na(1)O12 cuboctahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. The S(1)-O(1) bond length is 1.46 Å. All S(1)-O(2) bond lengths are 1.51 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Fe(1), and one H(1) atom.