Materials Data on LiAlB4 by Materials Project

Abstract

LiAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Li–B bond distances ranging from 2.51–2.72 Å. Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.19–2.32 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Li, two equivalent Al, and three B atoms. There are a spread of B–B bond distances ranging from 1.69–1.90 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li, four equivalent Al, and three B atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Li, two equivalent Al, and three B atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four equivalent Li, two equivalent Al, and three B atoms.