Materials Data on Zr10Al6O by Materials Project

Abstract

Zr10Al6O crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.86–2.95 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.25 Å. The Zr–O bond length is 2.39 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.26 Å. The Zr–O bond length is 2.36 Å. In the fifth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.17 Å. The Zr–O bond length is 2.36 Å. In the sixth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.19 Å. The Zr–O bond length is 2.37 Å. In the seventh Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.30 Å. The Zr–O bond length is 2.35 Å. In the eighth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.30 Å. The Zr–O bond length is 2.37 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.91 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the sixth Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. There are three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Zr atoms. In the second O site, O is bonded in an octahedral geometry to six Zr atoms. In the third O site, O is bonded in an octahedral geometry to six Zr atoms.