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Title: Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project

Abstract

(FeCl4)2Fe(NCH)6 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and one Fe(NCH)6 cluster. In the Fe(NCH)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.90 Å. C+1.83+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+1.83+ atom. H1+ is bonded in a single-bond geometry to one C+1.83+ atom.

Publication Date:
Other Number(s):
mp-634187
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe3H6C6(N3Cl4)2; C-Cl-Fe-H-N
OSTI Identifier:
1279454
DOI:
10.17188/1279454

Citation Formats

The Materials Project. Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279454.
The Materials Project. Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project. United States. doi:10.17188/1279454.
The Materials Project. 2020. "Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project". United States. doi:10.17188/1279454. https://www.osti.gov/servlets/purl/1279454. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1279454,
title = {Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(FeCl4)2Fe(NCH)6 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and one Fe(NCH)6 cluster. In the Fe(NCH)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.90 Å. C+1.83+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+1.83+ atom. H1+ is bonded in a single-bond geometry to one C+1.83+ atom.},
doi = {10.17188/1279454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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