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Title: Materials Data on HfTiCN by Materials Project

Abstract

TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.26 Å. Ti3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ti–C bond lengths are 2.18 Å. All Ti–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form CHf3Ti3 octahedra that share corners with six equivalent NHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. N3- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form NHf3Ti3 octahedra that share corners withmore » six equivalent CHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1224279
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; HfTiCN; C-Hf-N-Ti
OSTI Identifier:
1686906
DOI:
https://doi.org/10.17188/1686906

Citation Formats

The Materials Project. Materials Data on HfTiCN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686906.
The Materials Project. Materials Data on HfTiCN by Materials Project. United States. doi:https://doi.org/10.17188/1686906
The Materials Project. 2020. "Materials Data on HfTiCN by Materials Project". United States. doi:https://doi.org/10.17188/1686906. https://www.osti.gov/servlets/purl/1686906. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1686906,
title = {Materials Data on HfTiCN by Materials Project},
author = {The Materials Project},
abstractNote = {TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.26 Å. Ti3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ti–C bond lengths are 2.18 Å. All Ti–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form CHf3Ti3 octahedra that share corners with six equivalent NHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. N3- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form NHf3Ti3 octahedra that share corners with six equivalent CHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1686906},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}