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Title: Materials Data on HfTiN2 by Materials Project

Abstract

HfTiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–N bond lengths are 2.22 Å. Ti2+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–N bond lengths are 2.18 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NHf3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1224286
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; HfTiN2; Hf-N-Ti
OSTI Identifier:
1689321
DOI:
https://doi.org/10.17188/1689321

Citation Formats

The Materials Project. Materials Data on HfTiN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689321.
The Materials Project. Materials Data on HfTiN2 by Materials Project. United States. doi:https://doi.org/10.17188/1689321
The Materials Project. 2020. "Materials Data on HfTiN2 by Materials Project". United States. doi:https://doi.org/10.17188/1689321. https://www.osti.gov/servlets/purl/1689321. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1689321,
title = {Materials Data on HfTiN2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfTiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–N bond lengths are 2.22 Å. Ti2+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–N bond lengths are 2.18 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NHf3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1689321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}