Materials Data on Zr5Al4 by Materials Project
Zr5Al4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Zr–Al bond distances ranging from 2.83–2.99 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.91 Å. All Zr–Al bond lengths are 3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Al site, Al is bonded to six equivalent Zr and two equivalent Al atoms to form a mixture of distorted corner and face-sharing AlZr6Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Al–Al bond lengths are 2.91 Å.