Materials Data on BaLiH3 by Materials Project

doi:10.17188/1279350

Title: Materials Data on BaLiH3 by Materials Project

Abstract

LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one BaH3 framework. In the BaH3 framework, Ba2+ is bonded to six equivalent H1- atoms to form corner-sharing BaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–H bond lengths are 2.53 Å. H1- is bonded in a linear geometry to two equivalent Ba2+ atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-16

Other Number(s):: mp-632808

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; BaLiH3; Ba-H-Li

OSTI Identifier:: 1279350

DOI:: 10.17188/1279350

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on BaLiH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279350.

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                    Persson, Kristin, & Project, Materials. Materials Data on BaLiH3 by Materials Project.  United States.  doi:10.17188/1279350.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on BaLiH3 by Materials Project".  United States.  doi:10.17188/1279350.  https://www.osti.gov/servlets/purl/1279350. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1279350,

  title        = {Materials Data on BaLiH3 by Materials Project},

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

  abstractNote = {LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one BaH3 framework. In the BaH3 framework, Ba2+ is bonded to six equivalent H1- atoms to form corner-sharing BaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–H bond lengths are 2.53 Å. H1- is bonded in a linear geometry to two equivalent Ba2+ atoms.},

  doi          = {10.17188/1279350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1279350

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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)