Materials Data on BaNaAlF6 by Materials Project

Abstract

NaBaAlF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.60 Å. There are two inequivalent Ba2+ sites. In the first 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 2.64–3.20 Å. In the second 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 2.64–3.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.85 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two 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 1-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ba2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Al3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two Ba2+, and one Al3+ atom.