Materials Data on Hf5Al3N by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1315562· OSTI ID:1315562

The 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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1315562
• Report Number(s): mp-977347
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Hf5Al3N
Al-Hf-N