Materials Data on LiMgAlF6 by Materials Project

Abstract

LiMgAlF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with six equivalent MgF6 octahedra, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Li–F bond distances ranging from 1.98–2.15 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent AlF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.00 Å) and four longer (2.06 Å) Mg–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Al–F bond lengths are 1.83 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent MgF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Al–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Al3+ atom.