Materials Data on MoSCl7O by Materials Project

doi:10.17188/1285527

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 »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-29

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.

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                    Persson, Kristin, & Project, Materials. Materials Data on MoSCl7O by Materials Project.  United States.  doi:10.17188/1285527.

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                    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

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@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}

}

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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)