Materials Data on LiBH2 by Materials Project

doi:10.17188/1274476

Title: Materials Data on LiBH2 by Materials Project

Abstract

LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.

Publication Date:: 2020-05-03

Other Number(s):: mp-568523

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; LiBH2; B-H-Li

OSTI Identifier:: 1274476

DOI:: 10.17188/1274476

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                    The Materials Project. Materials Data on LiBH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274476.

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                    The Materials Project. Materials Data on LiBH2 by Materials Project.  United States.  doi:10.17188/1274476.

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                    The Materials Project. 2020.  
"Materials Data on LiBH2 by Materials Project".  United States.  doi:10.17188/1274476.  https://www.osti.gov/servlets/purl/1274476. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1274476,

  title        = {Materials Data on LiBH2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.},

  doi          = {10.17188/1274476},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)