Materials Data on RbAl(SO10)2 by Materials Project

doi:10.17188/1307863

Title: Materials Data on RbAl(SO10)2 by Materials Project

Abstract

RbO6AlO6(SO4)2 is Cyanogen Chloride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four RbO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each RbO6 cluster, Rb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Rb–O bond lengths are 3.11 Å. O is bonded in a distorted single-bond geometry to one Rb atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-29

Other Number(s):: mp-795584

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; RbAl(SO10)2; Al-O-Rb-S

OSTI Identifier:: 1307863

DOI:: 10.17188/1307863

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on RbAl(SO10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307863.

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                    Persson, Kristin, & Project, Materials. Materials Data on RbAl(SO10)2 by Materials Project.  United States.  doi:10.17188/1307863.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on RbAl(SO10)2 by Materials Project".  United States.  doi:10.17188/1307863.  https://www.osti.gov/servlets/purl/1307863. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1307863,

  title        = {Materials Data on RbAl(SO10)2 by Materials Project},

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

  abstractNote = {RbO6AlO6(SO4)2 is Cyanogen Chloride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four RbO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each RbO6 cluster, Rb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Rb–O bond lengths are 3.11 Å. O is bonded in a distorted single-bond geometry to one Rb atom.},

  doi          = {10.17188/1307863},

  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)
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