Materials Data on B by Materials Project

doi:10.17188/1275637

Title: Materials Data on B by Materials Project

Abstract

B is T-50 Boron-like structured and crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are four 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 1.73–1.89 Å. In the second 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 1.69–1.77 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the fourth B site, B is bonded in a 5-coordinate geometry to five B atoms.

Publication Date:: 2017-07-24

Other Number(s):: mp-570316

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; B; B

OSTI Identifier:: 1275637

DOI:: 10.17188/1275637

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                    The Materials Project. Materials Data on B by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1275637.

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                    The Materials Project. Materials Data on B by Materials Project.  United States.  doi:10.17188/1275637.

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                    The Materials Project. 2017.  
"Materials Data on B by Materials Project".  United States.  doi:10.17188/1275637.  https://www.osti.gov/servlets/purl/1275637. Pub date:Mon Jul 24 00:00:00 EDT 2017

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@article{osti_1275637,

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

  author       = {The Materials Project},

  abstractNote = {B is T-50 Boron-like structured and crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are four 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 1.73–1.89 Å. In the second 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 1.69–1.77 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the fourth B site, B is bonded in a 5-coordinate geometry to five B atoms.},

  doi          = {10.17188/1275637},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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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)