Materials Data on Zr2Al3Cr by Materials Project

Abstract

Zr2CrAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Al atoms. There are three shorter (3.21 Å) and one longer (3.29 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 3.09 Å. There are three shorter (3.03 Å) and six longer (3.12 Å) Zr–Al bond lengths. Cr is bonded to six equivalent Zr and six equivalent Al atoms to form CrZr6Al6 cuboctahedra that share corners with six equivalent CrZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent CrZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Cr2 cuboctahedra. All Cr–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Al atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with four equivalent CrZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent AlZr6Al4Cr2 cuboctahedra, faces with six equivalent CrZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Cr2 cuboctahedra. All Al–Al bond lengths are 2.65 Å.