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Title: Materials Data on InC6(NCl3)2 by Materials Project

Abstract

InC6(NCl3)2 is Protactinium structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen InC6(NCl3)2 clusters. In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.43–3.10 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one Cl1- atom. The C–C bond length is 1.22 Å. The C–Cl bond length is 1.62 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.30 Å. N3- is bonded in a linear geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometrymore » to one In3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1310330
Report Number(s):
mp-865009
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; InC6(NCl3)2; C-Cl-In-N

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on InC6(NCl3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1310330.
Persson, Kristin, & Project, Materials. Materials Data on InC6(NCl3)2 by Materials Project. United States. doi:10.17188/1310330.
Persson, Kristin, and Project, Materials. Wed . "Materials Data on InC6(NCl3)2 by Materials Project". United States. doi:10.17188/1310330. https://www.osti.gov/servlets/purl/1310330.
@article{osti_1310330,
title = {Materials Data on InC6(NCl3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {InC6(NCl3)2 is Protactinium structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen InC6(NCl3)2 clusters. In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.43–3.10 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one Cl1- atom. The C–C bond length is 1.22 Å. The C–Cl bond length is 1.62 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.30 Å. N3- is bonded in a linear geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.},
doi = {10.17188/1310330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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