Materials Data on KPH2SO3 by Materials Project

Abstract

KPH2SO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four equivalent S2- and five O2- atoms. There are three shorter (3.36 Å) and one longer (3.56 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.92–3.08 Å. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The P–S bond length is 1.98 Å. There is one shorter (1.55 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom.