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Title: Materials Data on Mo2C3S2(Cl5O)2 by Materials Project

Abstract

Mo2O2Cl7CCl(CSCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, sixteen chloromethanethiol molecules, and eight Mo2O2Cl7 clusters. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in amore » 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. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.91 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven 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 distorted L-shaped geometry to two Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.« less

Publication Date:
Other Number(s):
mp-704608
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; Mo2C3S2(Cl5O)2; C-Cl-Mo-O-S
OSTI Identifier:
1285749
DOI:
10.17188/1285749

Citation Formats

The Materials Project. Materials Data on Mo2C3S2(Cl5O)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1285749.
The Materials Project. Materials Data on Mo2C3S2(Cl5O)2 by Materials Project. United States. doi:10.17188/1285749.
The Materials Project. 2014. "Materials Data on Mo2C3S2(Cl5O)2 by Materials Project". United States. doi:10.17188/1285749. https://www.osti.gov/servlets/purl/1285749. Pub date:Sun Apr 27 00:00:00 EDT 2014
@article{osti_1285749,
title = {Materials Data on Mo2C3S2(Cl5O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2O2Cl7CCl(CSCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, sixteen chloromethanethiol molecules, and eight Mo2O2Cl7 clusters. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ 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. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.91 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven 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 distorted L-shaped geometry to two Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.},
doi = {10.17188/1285749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {4}
}

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