Materials Data on Ba3AlF9 by Materials Project

Abstract

Ba3AlF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.08 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three 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 two Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra.