Materials Data on Cr3As by Materials Project

Abstract

Cr3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four equivalent Cr and four equivalent As atoms to form a mixture of distorted edge, corner, and face-sharing CrCr4As4 tetrahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–As bond lengths are 2.50 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent As atoms. All Cr–As bond lengths are 2.89 Å. As is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.