Materials Data on ZrAl2Zn by Materials Project

Abstract

ZnZrAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Zn and eight equivalent Al atoms to form ZrAl8Zn4 cuboctahedra that share corners with twelve equivalent ZrAl8Zn4 cuboctahedra, edges with eight equivalent ZnZr4Al8 cuboctahedra, edges with sixteen equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZnZr4Al8 cuboctahedra, faces with six equivalent ZrAl8Zn4 cuboctahedra, and faces with eight equivalent AlZr4Al4Zn4 cuboctahedra. All Zr–Zn bond lengths are 2.90 Å. All Zr–Al bond lengths are 2.88 Å. Zn is bonded to four equivalent Zr and eight equivalent Al atoms to form ZnZr4Al8 cuboctahedra that share corners with twelve equivalent ZnZr4Al8 cuboctahedra, edges with eight equivalent ZrAl8Zn4 cuboctahedra, edges with sixteen equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZrAl8Zn4 cuboctahedra, faces with six equivalent ZnZr4Al8 cuboctahedra, and faces with eight equivalent AlZr4Al4Zn4 cuboctahedra. All Zn–Al bond lengths are 2.88 Å. Al is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Al atoms to form AlZr4Al4Zn4 cuboctahedra that share corners with twelve equivalent AlZr4Al4Zn4 cuboctahedra, edges with eight equivalent ZrAl8Zn4 cuboctahedra, edges with eight equivalent ZnZr4Al8 cuboctahedra, edges with eight equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZrAl8Zn4 cuboctahedra, faces with four equivalent ZnZr4Al8 cuboctahedra, and faces with ten equivalent AlZr4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.90 Å.