Materials Data on Na2LiAlF6 by Materials Project

Abstract

Na2LiAlF6 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 F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom.