Materials Data on Cr3Ni by Materials Project

Abstract

Cr3Ni is beta Cu3Ti-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 equivalent Cr and four equivalent Ni atoms to form CrCr8Ni4 cuboctahedra that share corners with four equivalent CrCr8Ni4 cuboctahedra, corners with eight equivalent NiCr12 cuboctahedra, edges with twenty-four CrCr8Ni4 cuboctahedra, faces with six equivalent NiCr12 cuboctahedra, and faces with twelve CrCr8Ni4 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å. All Cr–Ni bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to eight Cr and four equivalent Ni atoms to form CrCr8Ni4 cuboctahedra that share corners with twelve equivalent CrCr8Ni4 cuboctahedra, edges with eight equivalent NiCr12 cuboctahedra, edges with sixteen CrCr8Ni4 cuboctahedra, faces with four equivalent NiCr12 cuboctahedra, and faces with fourteen CrCr8Ni4 cuboctahedra. All Cr–Cr bond lengths are 2.54 Å. All Cr–Ni bond lengths are 2.53 Å. Ni is bonded to twelve Cr atoms to form NiCr12 cuboctahedra that share corners with four equivalent NiCr12 cuboctahedra, corners with eight equivalent CrCr8Ni4 cuboctahedra, edges with eight equivalent NiCr12 cuboctahedra, edges with sixteen equivalent CrCr8Ni4 cuboctahedra, faces with four equivalent NiCr12 cuboctahedra, and faces with fourteen CrCr8Ni4 cuboctahedra.