Materials Data on LiAl2BrO6 by Materials Project

Abstract

LiAl2O6Br crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two LiAl2O6 sheets oriented in the (0, 0, 1) direction. In each LiAl2O6 sheet, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.53 Å. Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom. The O–O bond length is 1.64 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom.