skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MoSCl7O by Materials Project

Abstract

MoOCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoOCl4 clusters and four SCl3 clusters. In each MoOCl4 cluster, Mo3+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.47 Å. O2- is bonded in a single-bond geometry to one Mo3+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.01 Å) and two longer (2.03 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bondedmore » in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699535
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; MoSCl7O; Cl-Mo-O-S
OSTI Identifier:
1285527
DOI:
10.17188/1285527

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MoSCl7O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285527.
Persson, Kristin, & Project, Materials. Materials Data on MoSCl7O by Materials Project. United States. doi:10.17188/1285527.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MoSCl7O by Materials Project". United States. doi:10.17188/1285527. https://www.osti.gov/servlets/purl/1285527. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285527,
title = {Materials Data on MoSCl7O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MoOCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoOCl4 clusters and four SCl3 clusters. In each MoOCl4 cluster, Mo3+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.47 Å. O2- is bonded in a single-bond geometry to one Mo3+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.01 Å) and two longer (2.03 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1285527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: