Materials Data on Li9Al4 by Materials Project

Abstract

Al4Li9 is zeta silver zinc-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two Al atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Li–Al bond distances ranging from 2.77–2.92 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Al atoms. There are one shorter (2.76 Å) and one longer (2.91 Å) Li–Al bond lengths. In the fourth Li site, Li is bonded in a distorted linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.75 Å. In the fifth Li site, Li is bonded in a 3-coordinate geometry to three Al atoms. There are two shorter (2.71 Å) and one longer (2.85 Å) Li–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Li atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Li atoms.