Materials Data on Na3Li3Al2F12 by Materials Project

Abstract

Li3Na3Al2F12 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Li–F bond lengths are 1.88 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF4 tetrahedra. All Al–F bond lengths are 1.84 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.