Materials Data on Ba2CaI6 by Materials Project

doi:10.17188/1296834

Title: Materials Data on Ba2CaI6 by Materials Project

Abstract

Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.54 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ca–I bond distances ranging from 3.15–3.26 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-766317

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; Ba2CaI6; Ba-Ca-I

OSTI Identifier:: 1296834

DOI:: 10.17188/1296834

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296834.

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States.  doi:10.17188/1296834.

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                    The Materials Project. 2020.  
"Materials Data on Ba2CaI6 by Materials Project".  United States.  doi:10.17188/1296834.  https://www.osti.gov/servlets/purl/1296834. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1296834,

  title        = {Materials Data on Ba2CaI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.54 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ca–I bond distances ranging from 3.15–3.26 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.},

  doi          = {10.17188/1296834},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)