Materials Data on Li3Pb by Materials Project

doi:10.17188/1205121

Title: Materials Data on Li3Pb by Materials Project

Abstract

Li3Pb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. All Li–Pb bond lengths are 2.90 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to eight equivalent Li and six equivalent Pb atoms. There are four shorter (3.33 Å) and two longer (3.38 Å) Li–Pb bond lengths. Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-30760

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; Li3Pb; Li-Pb

OSTI Identifier:: 1205121

DOI:: https://doi.org/10.17188/1205121

Citation Formats


                    The Materials Project. Materials Data on Li3Pb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205121.

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                    The Materials Project. Materials Data on Li3Pb by Materials Project.  United States.  doi:https://doi.org/10.17188/1205121

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                    The Materials Project. 2020.  
"Materials Data on Li3Pb by Materials Project".  United States.  doi:https://doi.org/10.17188/1205121.  https://www.osti.gov/servlets/purl/1205121. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205121,

  title        = {Materials Data on Li3Pb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Pb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. All Li–Pb bond lengths are 2.90 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to eight equivalent Li and six equivalent Pb atoms. There are four shorter (3.33 Å) and two longer (3.38 Å) Li–Pb bond lengths. Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.},

  doi          = {10.17188/1205121},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205121

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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)