Materials Data on Hf5Al3C by Materials Project

Abstract

Hf5Al3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Hf–Al bond distances ranging from 2.85–3.20 Å. Both Hf–C bond lengths are 2.32 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.84 Å. All Hf–Al bond lengths are 2.86 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms. C is bonded to six equivalent Hf atoms to form face-sharing CHf6 octahedra.