Materials Data on Cr3Co by Materials Project

Abstract

Cr3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.50–2.57 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. In the second Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.50–2.57 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. In the third Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. Co is bonded to twelve Cr atoms to form CoCr12 cuboctahedra that share corners with six equivalent CoCr12 cuboctahedra, corners with twelve CrCr8Co4 cuboctahedra, edges with eighteen CrCr8Co4 cuboctahedra, faces with eight equivalent CoCr12 cuboctahedra, and faces with twelve CrCr8Co4 cuboctahedra.