Materials Data on Hf5Si3N by Materials Project
Hf5Si3N 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 7-coordinate geometry to five equivalent Si and two equivalent N atoms. There are a spread of Hf–Si bond distances ranging from 2.75–3.08 Å. Both Hf–N bond lengths are 2.31 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Hf–Si bond lengths are 2.76 Å. Si 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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