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Title: Materials Data on Hf3N4 by Materials Project

Abstract

Hf3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.59 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with three equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with nine equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

Authors:
Publication Date:
Other Number(s):
mp-754434
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; Hf3N4; Hf-N
OSTI Identifier:
1289425
DOI:
https://doi.org/10.17188/1289425

Citation Formats

The Materials Project. Materials Data on Hf3N4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289425.
The Materials Project. Materials Data on Hf3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1289425
The Materials Project. 2020. "Materials Data on Hf3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1289425. https://www.osti.gov/servlets/purl/1289425. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1289425,
title = {Materials Data on Hf3N4 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.59 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with three equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with nine equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.},
doi = {10.17188/1289425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}