Materials Data on K3H(SO4)2 by Materials Project

Abstract

K3H(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.07 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (2.84 Å) and four longer (2.87 Å) K–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom.