Comment on Structural Stability and Electronic Structure for Li$_3$AlH$_6$

TL;DR

This paper uses density functional calculations to analyze the electronic structure of Li$_3$AlH$_6$, revealing its ionic bonding nature and challenging the covalent interpretation of its [AlH$_6$]^{3-} units.

Contribution

It provides a detailed electronic structure analysis of Li$_3$AlH$_6$ using density functional theory, clarifying its ionic bonding characteristics.

Findings

Li$_3$AlH$_6$ is best described as an ionic compound.

The [AlH$_6$]^{3-} units are not significantly covalent.

Density functional calculations effectively elucidate bonding in complex hydrides.

Abstract

Density functional calculations of the electronic structure are used to elucidate the bonding of Li$_3$AlH$_6$. It is found that this material is best described as ionic, and in particular that the [AlH$_6$]$^{3-}$ units are not reasonably viewed as substantially covalent.