Materials Data on B by Materials Project

doi:10.17188/1707326

Title: Materials Data on B by Materials Project

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Abstract

B crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three boron molecules and one B framework. In the B framework, there are fourteen 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 1.69–1.83 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 1.63–1.82 Å. In the third B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.75–1.96 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and two longer (1.78 Å) B–B bond length. In the fifth 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 1.72–1.76 Å. In the sixth B site, B is bonded in a 5-coordinate geometry to five B atoms. There is one shorter (1.70 Å) and one longer (1.96more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1228790

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; B; B

OSTI Identifier:: 1707326

DOI:: https://doi.org/10.17188/1707326

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                    The Materials Project. Materials Data on B by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707326.

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                    The Materials Project. Materials Data on B by Materials Project.  United States.  doi:https://doi.org/10.17188/1707326

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                    The Materials Project. 2020.  
"Materials Data on B by Materials Project".  United States.  doi:https://doi.org/10.17188/1707326.  https://www.osti.gov/servlets/purl/1707326. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1707326,

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

  author       = {The Materials Project},

  abstractNote = {B crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three boron molecules and one B framework. In the B framework, there are fourteen 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 1.69–1.83 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 1.63–1.82 Å. In the third B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.75–1.96 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and two longer (1.78 Å) B–B bond length. In the fifth 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 1.72–1.76 Å. In the sixth B site, B is bonded in a 5-coordinate geometry to five B atoms. There is one shorter (1.70 Å) and one longer (1.96 Å) B–B bond length. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. All B–B bond lengths are 1.84 Å. In the eighth B site, B is bonded in a 8-coordinate geometry to eight B atoms. Both B–B bond lengths are 1.87 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is three shorter (1.83 Å) and two longer (1.94 Å) B–B bond length. In the tenth 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 1.75–1.90 Å. In the eleventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.83–2.01 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the thirteenth B site, B is bonded in a 8-coordinate geometry to eight B atoms. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.78 Å.},

  doi          = {10.17188/1707326},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707326

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