Materials Data on LiAl by Materials Project

Abstract

LiAl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Al atoms to form distorted edge-sharing LiAl4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.88 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to four Al atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Li–Al bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Li–Al bond distances ranging from 2.77–2.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four Li and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.70 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to five Li and two equivalent Al atoms.