Materials Data on Na2LiAlH6 by Materials Project

Abstract

Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.30–2.59 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.98 Å) and two longer (1.99 Å) Li–H bond length. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Al–H bond lengths are 1.76 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.