Materials Data on BaSi23 by Materials Project

doi:10.17188/1204602

Title: Materials Data on BaSi23 by Materials Project

Abstract

BaSi23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.40 Å) Ba–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal planar geometry to one Ba and four Si atoms. There are one shorter (2.32 Å) and three longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a tetrahedral geometry to four equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ba and four Si atoms. The Si–Si bond length is 2.40 Å.

Publication Date:: 2020-04-29

Other Number(s):: mp-30185

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; BaSi23; Ba-Si

OSTI Identifier:: 1204602

DOI:: https://doi.org/10.17188/1204602

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                    The Materials Project. Materials Data on BaSi23 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204602.

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                    The Materials Project. Materials Data on BaSi23 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204602

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                    The Materials Project. 2020.  
"Materials Data on BaSi23 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204602.  https://www.osti.gov/servlets/purl/1204602. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1204602,

  title        = {Materials Data on BaSi23 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSi23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.40 Å) Ba–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal planar geometry to one Ba and four Si atoms. There are one shorter (2.32 Å) and three longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a tetrahedral geometry to four equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ba and four Si atoms. The Si–Si bond length is 2.40 Å.},

  doi          = {10.17188/1204602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1204602

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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)