Materials Data on LiB13C2 by Materials Project

doi:10.17188/1279760

Title: Materials Data on LiB13C2 by Materials Project

Abstract

Li(B)6B7C2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve boron molecules, two lithium molecules, and two B7C2 clusters. In each B7C2 cluster, there are seven inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the second B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the third B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the fourth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the fifth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the sixth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the seventh B+0.23+ site, B+0.23+ is bonded in a linear geometry to two C2- atoms. Both B–C bond lengths are 1.42 Å. There are two inequivalentmore »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-29

Other Number(s):: mp-638070

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; LiB13C2; B-C-Li

OSTI Identifier:: 1279760

DOI:: 10.17188/1279760

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on LiB13C2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279760.

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                    Persson, Kristin, & Project, Materials. Materials Data on LiB13C2 by Materials Project.  United States.  doi:10.17188/1279760.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on LiB13C2 by Materials Project".  United States.  doi:10.17188/1279760.  https://www.osti.gov/servlets/purl/1279760. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1279760,

  title        = {Materials Data on LiB13C2 by Materials Project},

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

  abstractNote = {Li(B)6B7C2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve boron molecules, two lithium molecules, and two B7C2 clusters. In each B7C2 cluster, there are seven inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the second B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the third B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the fourth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the fifth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the sixth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the seventh B+0.23+ site, B+0.23+ is bonded in a linear geometry to two C2- atoms. Both B–C bond lengths are 1.42 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra. In the second C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra.},

  doi          = {10.17188/1279760},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)