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Title: Materials Data on MoS2N2Cl5 by Materials Project

Abstract

MoNSCl5NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule and two MoNSCl5 clusters. In each MoNSCl5 cluster, Mo6+ is bonded in a distorted trigonal bipyramidal geometry to one N+1.50+ and four Cl1- atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–Cl bond distances ranging from 2.33–2.37 Å. N+1.50+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted water-like geometry to one N+1.50+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558183
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; MoS2N2Cl5; Cl-Mo-N-S
OSTI Identifier:
1270205
DOI:
10.17188/1270205

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MoS2N2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270205.
Persson, Kristin, & Project, Materials. Materials Data on MoS2N2Cl5 by Materials Project. United States. doi:10.17188/1270205.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MoS2N2Cl5 by Materials Project". United States. doi:10.17188/1270205. https://www.osti.gov/servlets/purl/1270205. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270205,
title = {Materials Data on MoS2N2Cl5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MoNSCl5NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule and two MoNSCl5 clusters. In each MoNSCl5 cluster, Mo6+ is bonded in a distorted trigonal bipyramidal geometry to one N+1.50+ and four Cl1- atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–Cl bond distances ranging from 2.33–2.37 Å. N+1.50+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted water-like geometry to one N+1.50+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.},
doi = {10.17188/1270205},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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