Materials Data on LiBrO3 by Materials Project

Abstract

LiO3Br crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four LiO3Br ribbons oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a water-like geometry to two O2- atoms.