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Title: Materials Data on Hf3AlN by Materials Project

Abstract

Hf3AlN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.86 Å) and one longer (2.94 Å) Hf–Al bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Hf–Al bond lengths are 2.86 Å. Both Hf–N bond lengths are 2.28 Å. Al is bonded in a 9-coordinate geometry to eight Hf atoms. N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 25°.

Publication Date:
Other Number(s):
mp-1079110
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hf3AlN; Al-Hf-N
OSTI Identifier:
1651781
DOI:
https://doi.org/10.17188/1651781

Citation Formats

The Materials Project. Materials Data on Hf3AlN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651781.
The Materials Project. Materials Data on Hf3AlN by Materials Project. United States. doi:https://doi.org/10.17188/1651781
The Materials Project. 2020. "Materials Data on Hf3AlN by Materials Project". United States. doi:https://doi.org/10.17188/1651781. https://www.osti.gov/servlets/purl/1651781. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1651781,
title = {Materials Data on Hf3AlN by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3AlN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.86 Å) and one longer (2.94 Å) Hf–Al bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Hf–Al bond lengths are 2.86 Å. Both Hf–N bond lengths are 2.28 Å. Al is bonded in a 9-coordinate geometry to eight Hf atoms. N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 25°.},
doi = {10.17188/1651781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}