Materials Data on Hf5Al3N by Materials Project
Hf5Al3N 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 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.83 Å. All Hf–Al bond lengths are 2.84 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Hf–Al bond distances ranging from 2.83–3.18 Å. Both Hf–N bond lengths are 2.30 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six equivalent Hf atoms to form face-sharing NHf6 octahedra.
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