Materials Data on OsPtCl2 by Materials Project

doi:10.17188/1279125

Title: Materials Data on OsPtCl2 by Materials Project

Abstract

OsPtCl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Pt4+ and four equivalent Cl1- atoms. All Os–Pt bond lengths are 2.78 Å. All Os–Cl bond lengths are 2.78 Å. Pt4+ is bonded in a distorted body-centered cubic geometry to four equivalent Os2- and four equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pt4+ atoms to form distorted corner-sharing ClPt4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Os2- atoms to form distorted corner-sharing ClOs4 tetrahedra.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-18

Other Number(s):: mp-631399

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; OsPtCl2; Cl-Os-Pt

OSTI Identifier:: 1279125

DOI:: 10.17188/1279125

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on OsPtCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279125.

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                    Persson, Kristin, & Project, Materials. Materials Data on OsPtCl2 by Materials Project.  United States.  doi:10.17188/1279125.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on OsPtCl2 by Materials Project".  United States.  doi:10.17188/1279125.  https://www.osti.gov/servlets/purl/1279125. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1279125,

  title        = {Materials Data on OsPtCl2 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {OsPtCl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Pt4+ and four equivalent Cl1- atoms. All Os–Pt bond lengths are 2.78 Å. All Os–Cl bond lengths are 2.78 Å. Pt4+ is bonded in a distorted body-centered cubic geometry to four equivalent Os2- and four equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pt4+ atoms to form distorted corner-sharing ClPt4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Os2- atoms to form distorted corner-sharing ClOs4 tetrahedra.},

  doi          = {10.17188/1279125},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1279125

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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)