Materials Data on Al6CoCu3 by Materials Project

Abstract

CoCu3Al6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.49–2.61 Å. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.48–2.61 Å. In the third Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.45–2.58 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Co and four Cu atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to one Co and four Cu atoms. In the third Al site, Al is bonded in a 5-coordinate geometry to three equivalent Co and two Cu atoms. In the fourth Al site, Al is bonded in a 5-coordinate geometry to five Cu atoms. In the fifth Al site, Al is bonded in a 6-coordinate geometry to six Cu atoms. In the sixth Al site, Al is bonded in a 6-coordinate geometry to three equivalent Co and three equivalent Cu atoms.