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Title: Materials Data on ZrNCl by Materials Project

Abstract

ZrNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.19 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-542791
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; ZrNCl; Cl-N-Zr
OSTI Identifier:
1266727
DOI:
https://doi.org/10.17188/1266727

Citation Formats

The Materials Project. Materials Data on ZrNCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266727.
The Materials Project. Materials Data on ZrNCl by Materials Project. United States. doi:https://doi.org/10.17188/1266727
The Materials Project. 2020. "Materials Data on ZrNCl by Materials Project". United States. doi:https://doi.org/10.17188/1266727. https://www.osti.gov/servlets/purl/1266727. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266727,
title = {Materials Data on ZrNCl by Materials Project},
author = {The Materials Project},
abstractNote = {ZrNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.19 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1266727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}