Materials Data on BaAlF5 by Materials Project

Abstract

BaAlF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.77–1.93 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.79–1.91 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Al3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.