Materials Data on ZrAlCu by Materials Project

Abstract

CuZrAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Cu, and six equivalent Al atoms. There are two shorter (3.16 Å) and two longer (3.20 Å) Zr–Zr bond lengths. There are two shorter (3.01 Å) and four longer (3.07 Å) Zr–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.04 Å) Zr–Al bond lengths. Cu is bonded to six equivalent Zr, two equivalent Cu, and four equivalent Al atoms to form CuZr6Al4Cu2 cuboctahedra that share corners with eight equivalent AlZr6Al2Cu4 cuboctahedra, corners with ten equivalent CuZr6Al4Cu2 cuboctahedra, edges with six equivalent CuZr6Al4Cu2 cuboctahedra, faces with six equivalent CuZr6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlZr6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.59 Å. Al is bonded to six equivalent Zr, four equivalent Cu, and two equivalent Al atoms to form distorted AlZr6Al2Cu4 cuboctahedra that share corners with eight equivalent CuZr6Al4Cu2 cuboctahedra, corners with ten equivalent AlZr6Al2Cu4 cuboctahedra, edges with six equivalent AlZr6Al2Cu4 cuboctahedra, faces with six equivalent AlZr6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuZr6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.64 Å.