Materials Data on ZrAl5Ni2 by Materials Project

Abstract

ZrNi2Al5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlZr4Al8 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.95 Å) Zr–Al bond lengths. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. There are four shorter (2.42 Å) and four longer (2.60 Å) Ni–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. There are two shorter (2.42 Å) and two longer (2.60 Å) Al–Ni bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. There are two shorter (2.42 Å) and two longer (2.60 Å) Al–Ni bond lengths.