Materials Data on Li4H3BrO3 by Materials Project

Abstract

Li4(OH)3Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.75 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. The Li–Br bond length is 2.70 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.95 Å) and one longer (1.98 Å) Li–O bond length. The Li–Br bond length is 2.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 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 four Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. Br1- is bonded in a distorted tetrahedral geometry to four Li1+ atoms.