Materials Data on KH3O2 by Materials Project

Abstract

KH3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to six H1+ and six O2- atoms. There are a spread of K–H bond distances ranging from 2.80–2.94 Å. There are a spread of K–O bond distances ranging from 2.83–2.91 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and three H1+ atoms.