Materials Data on SrLiAlF6 by Materials Project

Abstract

LiSrAlF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. Sr2+ is bonded to six F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Sr–F bond distances ranging from 2.45–2.47 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom.