Materials Data on BaCaI4 by Materials Project

doi:10.17188/1290693

Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.

Publication Date:: 2020-07-20

Other Number(s):: mp-757070

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; BaCaI4; Ba-Ca-I

OSTI Identifier:: 1290693

DOI:: 10.17188/1290693

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                    The Materials Project. Materials Data on BaCaI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290693.

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                    The Materials Project. Materials Data on BaCaI4 by Materials Project.  United States.  doi:10.17188/1290693.

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                    The Materials Project. 2020.  
"Materials Data on BaCaI4 by Materials Project".  United States.  doi:10.17188/1290693.  https://www.osti.gov/servlets/purl/1290693. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1290693,

  title        = {Materials Data on BaCaI4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.},

  doi          = {10.17188/1290693},

  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)