Materials Data on SrLiAlF6 by Materials Project

Abstract

LiSrAlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.45 Å. Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–3.00 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.79–1.88 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, and one Al3+ atom.