Materials Data on CsLi2(HO)3 by Materials Project

Abstract

CsLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to six H1+ and one O2- atom. There are a spread of Cs–H bond distances ranging from 2.90–3.03 Å. The Cs–O bond length is 3.01 Å. Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. There are three 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Li1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one H1+ atom.