Materials Data on BaLiAlF6 by Materials Project

Abstract

LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.22 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+, one Ba2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom.