Materials Data on NaZn3H3S2O9 by Materials Project

Abstract

NaZn3H3S2O9 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.50 Å. There are three shorter (2.44 Å) and three longer (2.63 Å) Na–O bond lengths. Zn2+ is bonded to five O2- atoms to form corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S4+ atom.