Materials Data on B6As by Materials Project

doi:10.17188/1278229

Title: Materials Data on B6As by Materials Project

Abstract

B6As is T-50 Boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.91 Å. In the second B site, B is bonded in a 6-coordinate geometry to five B and one As atom. Both B–B bond lengths are 1.73 Å. The B–As bond length is 2.01 Å. As is bonded in a distorted tetrahedral geometry to three equivalent B and one As atom. The As–As bond length is 2.41 Å.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-16

Other Number(s):: mp-624

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; B6As; As-B

OSTI Identifier:: 1278229

DOI:: 10.17188/1278229

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on B6As by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278229.

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                    Persson, Kristin, & Project, Materials. Materials Data on B6As by Materials Project.  United States.  doi:10.17188/1278229.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on B6As by Materials Project".  United States.  doi:10.17188/1278229.  https://www.osti.gov/servlets/purl/1278229. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1278229,

  title        = {Materials Data on B6As by Materials Project},

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

  abstractNote = {B6As is T-50 Boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.91 Å. In the second B site, B is bonded in a 6-coordinate geometry to five B and one As atom. Both B–B bond lengths are 1.73 Å. The B–As bond length is 2.01 Å. As is bonded in a distorted tetrahedral geometry to three equivalent B and one As atom. The As–As bond length is 2.41 Å.},

  doi          = {10.17188/1278229},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)
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)