Materials Data on Na3AlF6 by Materials Project

Abstract

Na3AlF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Na–F bond lengths are 2.28 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent F1- atoms. All Na–F bond lengths are 2.28 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a 3-coordinate geometry to two Na1+ and one Al3+ atom.