Materials Data on Cs3BAs2 by Materials Project

doi:10.17188/1276515

Title: Materials Data on Cs3BAs2 by Materials Project

Abstract

Cs3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cs3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.70 Å) and one longer (4.00 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.84 Å) and two longer (3.86 Å) Cs–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom.

Publication Date:: 2020-07-15

Other Number(s):: mp-573658

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; Cs3BAs2; As-B-Cs

OSTI Identifier:: 1276515

DOI:: 10.17188/1276515

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                    The Materials Project. Materials Data on Cs3BAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276515.

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                    The Materials Project. Materials Data on Cs3BAs2 by Materials Project.  United States.  doi:10.17188/1276515.

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                    The Materials Project. 2020.  
"Materials Data on Cs3BAs2 by Materials Project".  United States.  doi:10.17188/1276515.  https://www.osti.gov/servlets/purl/1276515. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276515,

  title        = {Materials Data on Cs3BAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cs3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.70 Å) and one longer (4.00 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.84 Å) and two longer (3.86 Å) Cs–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom.},

  doi          = {10.17188/1276515},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  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)