U.S. Department of EnergyOffice of Scientific and Technical Information
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°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1079110
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- 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}
}