Materials Data on Ba3Te by Materials Project

doi:10.17188/1281959

Title: Materials Data on Ba3Te by Materials Project

Abstract

Ba3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a distorted see-saw-like geometry to four equivalent Te atoms. There are two shorter (3.79 Å) and two longer (3.99 Å) Ba–Te bond lengths. Te is bonded to twelve equivalent Ba atoms to form a mixture of face and corner-sharing TeBa12 cuboctahedra.

Publication Date:: 2020-07-22

Other Number(s):: mp-984765

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; Ba3Te; Ba-Te

OSTI Identifier:: 1281959

DOI:: 10.17188/1281959

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                    The Materials Project. Materials Data on Ba3Te by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281959.

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                    The Materials Project. Materials Data on Ba3Te by Materials Project.  United States.  doi:10.17188/1281959.

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                    The Materials Project. 2020.  
"Materials Data on Ba3Te by Materials Project".  United States.  doi:10.17188/1281959.  https://www.osti.gov/servlets/purl/1281959. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1281959,

  title        = {Materials Data on Ba3Te by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a distorted see-saw-like geometry to four equivalent Te atoms. There are two shorter (3.79 Å) and two longer (3.99 Å) Ba–Te bond lengths. Te is bonded to twelve equivalent Ba atoms to form a mixture of face and corner-sharing TeBa12 cuboctahedra.},

  doi          = {10.17188/1281959},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1281959

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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)