Materials Data on ZrCu by Materials Project

Abstract

CuZr crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.68–2.99 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.88 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.91 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. Both Cu–Cu bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Zr and two Cu atoms.