Materials Data on LiAlAs2 by Materials Project

Abstract

LiAlAs2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four As2- atoms. There are a spread of Li–As bond distances ranging from 2.58–2.89 Å. Al3+ is bonded in a 5-coordinate geometry to five As2- atoms. There are a spread of Al–As bond distances ranging from 2.46–2.86 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a distorted hexagonal planar geometry to four equivalent Li1+ and two equivalent Al3+ atoms. In the second As2- site, As2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four equivalent Al3+ atoms. In the third As2- site, As2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Al3+ atoms. In the fourth As2- site, As2- is bonded in a distorted water-like geometry to two equivalent Al3+ atoms.