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Title: Materials Data on VH8C10N3Cl4 by Materials Project

Abstract

VC8N3H6Cl4(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four VC8N3H6Cl4 clusters. In each VC8N3H6Cl4 cluster, V5+ is bonded in a distorted octahedral geometry to three N3- and three Cl1- atoms. There are a spread of V–N bond distances ranging from 1.67–2.25 Å. There are a spread of V–Cl bond distances ranging from 2.27–2.33 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. There is one shorter (1.40 Å) and one longer (1.47 Å) C–C bond length. The C–N bond length is 1.36 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. The C–C bond length is 1.40 Å. The C–N bond length is 1.36 Å. In the fourth C site, C is bondedmore » in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the fifth C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the seventh C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the eighth C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–H bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one V5+ and two C atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one V5+ and two C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-706688
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; VH8C10N3Cl4; C-Cl-H-N-V
OSTI Identifier:
1286256
DOI:
10.17188/1286256

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on VH8C10N3Cl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286256.
Persson, Kristin, & Project, Materials. Materials Data on VH8C10N3Cl4 by Materials Project. United States. doi:10.17188/1286256.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on VH8C10N3Cl4 by Materials Project". United States. doi:10.17188/1286256. https://www.osti.gov/servlets/purl/1286256. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1286256,
title = {Materials Data on VH8C10N3Cl4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {VC8N3H6Cl4(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four VC8N3H6Cl4 clusters. In each VC8N3H6Cl4 cluster, V5+ is bonded in a distorted octahedral geometry to three N3- and three Cl1- atoms. There are a spread of V–N bond distances ranging from 1.67–2.25 Å. There are a spread of V–Cl bond distances ranging from 2.27–2.33 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. There is one shorter (1.40 Å) and one longer (1.47 Å) C–C bond length. The C–N bond length is 1.36 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. The C–C bond length is 1.40 Å. The C–N bond length is 1.36 Å. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the fifth C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the seventh C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the eighth C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–H bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one V5+ and two C atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one V5+ and two C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1286256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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