Materials Data on Na2LiAlH6 by Materials Project

Abstract

Na2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, faces with four equivalent LiH6 octahedra, and faces with four equivalent AlH6 octahedra. All Na–H bond lengths are 2.60 Å. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 1.92 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.75 Å. H1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Al3+ atom.