Materials Data on LiH2ClO by Materials Project

Abstract

LiClH2O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted edge-sharing LiCl4O2 octahedra. Both Li–O bond lengths are 2.05 Å. All Li–Cl bond lengths are 2.69 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Li–O bond lengths are 2.03 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) Li–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms.