Materials Data on CsH2CO3 by Materials Project

Abstract

CsCH2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (3.10 Å) and one longer (3.33 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.18–3.40 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.