Materials Data on Zr10Al6O by Materials Project

Abstract

Zr10Al6O crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to five equivalent Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.12 Å. The Zr–O bond length is 2.37 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.79 Å. All Zr–Al bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. All Zr–Al bond lengths are 2.88 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. O is bonded in an octahedral geometry to six equivalent Zr atoms.