Materials Data on Zr8Co3Cu by Materials Project

Abstract

Zr8Co3Cu is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cu atoms. Both Zr–Co bond lengths are 2.76 Å. Both Zr–Cu bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Co atoms. All Zr–Co bond lengths are 2.76 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to three Co and one Cu atom. There are a spread of Zr–Co bond distances ranging from 2.69–2.81 Å. The Zr–Cu bond length is 2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. In the second Co site, Co is bonded in a 10-coordinate geometry to eight Zr and two equivalent Cu atoms. Both Co–Cu bond lengths are 2.72 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. Cu is bonded in a 10-coordinate geometry to eight Zr and two equivalent Co atoms.