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Title: Materials Data on HfNCl by Materials Project

Abstract

HfNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNCl sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NHf4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-541911
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; HfNCl; Cl-Hf-N
OSTI Identifier:
1266311
DOI:
https://doi.org/10.17188/1266311

Citation Formats

The Materials Project. Materials Data on HfNCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266311.
The Materials Project. Materials Data on HfNCl by Materials Project. United States. doi:https://doi.org/10.17188/1266311
The Materials Project. 2020. "Materials Data on HfNCl by Materials Project". United States. doi:https://doi.org/10.17188/1266311. https://www.osti.gov/servlets/purl/1266311. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1266311,
title = {Materials Data on HfNCl by Materials Project},
author = {The Materials Project},
abstractNote = {HfNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNCl sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NHf4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.},
doi = {10.17188/1266311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}