Materials Data on LiH3O2 by Materials Project

Abstract

LiOHH2O crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two LiOHH2O ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.