Materials Data on KH5O3 by Materials Project

Abstract

(K2H9O5)2H2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one K2H9O5 framework. In the K2H9O5 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.87–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.88 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.83–3.14 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to four K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to four K1+ and two equivalent H1+ atoms.