Materials Data on Cr3As by Materials Project

Abstract

Cr3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight Cr and four equivalent As atoms to form distorted CrCr8As4 cuboctahedra that share corners with twelve equivalent CrCr8As4 cuboctahedra, edges with eight equivalent CrCr8As4 cuboctahedra, edges with eight equivalent AsCr12 cuboctahedra, faces with four equivalent AsCr12 cuboctahedra, and faces with ten equivalent CrCr8As4 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.68 Å) Cr–Cr bond lengths. All Cr–As bond lengths are 2.68 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to eight equivalent Cr and four equivalent As atoms. All Cr–As bond lengths are 2.45 Å. As is bonded to twelve Cr atoms to form AsCr12 cuboctahedra that share corners with four equivalent AsCr12 cuboctahedra, edges with eight equivalent AsCr12 cuboctahedra, edges with sixteen equivalent CrCr8As4 cuboctahedra, faces with four equivalent AsCr12 cuboctahedra, and faces with eight equivalent CrCr8As4 cuboctahedra.