Materials Data on CsH3O2 by Materials Project

Abstract

CsH3O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.17–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to four equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to four equivalent Cs1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent H1+ atoms.