Materials Data on NaFe6H12S4O29 by Materials Project

Abstract

(NaFe6H12(SO7)4)2O2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional and consists of one water molecule and one NaFe6H12(SO7)4 framework. In the NaFe6H12(SO7)4 framework, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–3.00 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.01 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two SO4 tetrahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Fe, and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Fe, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Fe, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Fe and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Fe and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na, two Fe, and one H atom.