Materials Data on LiH2BrO by Materials Project

Abstract

LiBrH2O 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 Br1- atoms to form distorted edge-sharing LiBr4O2 octahedra. Both Li–O bond lengths are 2.09 Å. All Li–Br bond lengths are 2.86 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four equivalent Br1- atoms. Both Li–O bond lengths are 2.07 Å. There are two shorter (2.68 Å) and two longer (3.11 Å) Li–Br bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Li1+ atoms.