Materials Data on ZrAl3 by Materials Project

Abstract

Al3Zr is Uranium Silicide-like structured and 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, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with eight equivalent AlZr4Al8 cuboctahedra. There are four shorter (2.80 Å) and eight longer (3.00 Å) Zr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with eight equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with ten equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.80 Å.