Materials Data on RbSnS2 by Materials Project

doi:10.17188/1306412

Title: Materials Data on RbSnS2 by Materials Project

Abstract

RbSnS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. All Rb–S bond lengths are 3.35 Å. Sn3+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. All Sn–S bond lengths are 2.78 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Sn3+ atoms. In the second S2- site, S2- is bonded to three equivalent Rb1+ and three equivalent Sn3+ atoms to form edge-sharing SRb3Sn3 octahedra.

Publication Date:: 2020-07-16

Other Number(s):: mp-7795

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; RbSnS2; Rb-S-Sn

OSTI Identifier:: 1306412

DOI:: 10.17188/1306412

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                    The Materials Project. Materials Data on RbSnS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306412.

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                    The Materials Project. Materials Data on RbSnS2 by Materials Project.  United States.  doi:10.17188/1306412.

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                    The Materials Project. 2020.  
"Materials Data on RbSnS2 by Materials Project".  United States.  doi:10.17188/1306412.  https://www.osti.gov/servlets/purl/1306412. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1306412,

  title        = {Materials Data on RbSnS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbSnS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. All Rb–S bond lengths are 3.35 Å. Sn3+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. All Sn–S bond lengths are 2.78 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Sn3+ atoms. In the second S2- site, S2- is bonded to three equivalent Rb1+ and three equivalent Sn3+ atoms to form edge-sharing SRb3Sn3 octahedra.},

  doi          = {10.17188/1306412},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

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)