Materials Data on Ba2AlZnF9 by Materials Project

Abstract

Ba2ZnAlF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.04 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Zn–F bond distances ranging from 1.95–2.25 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Al–F bond distances ranging from 1.79–1.91 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 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Zn2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom.