Materials Data on Rb3Sn4Au by Materials Project

doi:10.17188/1290611

Title: Materials Data on Rb3Sn4Au by Materials Project

Abstract

Rb3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both Rb–Au bond lengths are 3.90 Å. Both Rb–Sn bond lengths are 3.67 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to three Sn atoms. There are one shorter (3.57 Å) and two longer (3.70 Å) Rb–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Rb and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Rb and one Au atom. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Rb and one Au atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-756732

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; Rb3Sn4Au; Au-Rb-Sn

OSTI Identifier:: 1290611

DOI:: https://doi.org/10.17188/1290611

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                    The Materials Project. Materials Data on Rb3Sn4Au by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290611.

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                    The Materials Project. Materials Data on Rb3Sn4Au by Materials Project.  United States.  doi:https://doi.org/10.17188/1290611

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                    The Materials Project. 2020.  
"Materials Data on Rb3Sn4Au by Materials Project".  United States.  doi:https://doi.org/10.17188/1290611.  https://www.osti.gov/servlets/purl/1290611. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290611,

  title        = {Materials Data on Rb3Sn4Au by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both Rb–Au bond lengths are 3.90 Å. Both Rb–Sn bond lengths are 3.67 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to three Sn atoms. There are one shorter (3.57 Å) and two longer (3.70 Å) Rb–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Rb and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Rb and one Au atom. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Rb and one Au atom.},

  doi          = {10.17188/1290611},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1290611

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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)