Materials Data on HfAlZn by Materials Project

Abstract

HfZnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, six equivalent Zn, and six equivalent Al atoms. There are two shorter (3.18 Å) and two longer (3.23 Å) Hf–Hf bond lengths. There are two shorter (3.06 Å) and four longer (3.08 Å) Hf–Zn bond lengths. There are two shorter (3.05 Å) and four longer (3.06 Å) Hf–Al bond lengths. Zn is bonded to six equivalent Hf, two equivalent Zn, and four equivalent Al atoms to form ZnHf6Al4Zn2 cuboctahedra that share corners with eight equivalent AlHf6Al2Zn4 cuboctahedra, corners with ten equivalent ZnHf6Al4Zn2 cuboctahedra, edges with six equivalent ZnHf6Al4Zn2 cuboctahedra, faces with six equivalent ZnHf6Al4Zn2 cuboctahedra, and faces with twelve equivalent AlHf6Al2Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. All Zn–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Hf, four equivalent Zn, and two equivalent Al atoms to form AlHf6Al2Zn4 cuboctahedra that share corners with eight equivalent ZnHf6Al4Zn2 cuboctahedra, corners with ten equivalent AlHf6Al2Zn4 cuboctahedra, edges with six equivalent AlHf6Al2Zn4 cuboctahedra, faces with six equivalent AlHf6Al2Zn4 cuboctahedra, and faces with twelve equivalent ZnHf6Al4Zn2 cuboctahedra. Both Al–Al bond lengths are 2.64 Å.