Materials Data on Al3ZnCr8 by Materials Project

Abstract

Cr8ZnAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr, four equivalent Zn, and one Al atom. All Cr–Cr bond lengths are 2.39 Å. All Cr–Zn bond lengths are 2.64 Å. The Cr–Al bond length is 2.73 Å. In the second Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. All Cr–Cr bond lengths are 2.40 Å. There are four shorter (2.63 Å) and one longer (2.72 Å) Cr–Al bond lengths. In the third Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.63 Å) and one longer (2.71 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr, one Zn, and four equivalent Al atoms. The Cr–Zn bond length is 2.71 Å. All Cr–Al bond lengths are 2.64 Å. Zn is bonded in a 8-coordinate geometry to ten Cr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Cr and four equivalent Al atoms. All Al–Al bond lengths are 2.98 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to ten Cr atoms.