Materials Data on Zr5Al3C by Materials Project

Abstract

Zr5Al3C 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 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.81 Å. All Zr–Al bond lengths are 2.91 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Zr–Al bond distances ranging from 2.90–3.17 Å. Both Zr–C bond lengths are 2.34 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. C is bonded to six equivalent Zr atoms to form face-sharing CZr6 octahedra.