Materials Data on BaLa2Cl8 by Materials Project

doi:10.17188/1301527

Title: Materials Data on BaLa2Cl8 by Materials Project

Abstract

BaLa2Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.25 Å. La3+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–Cl bond distances ranging from 2.71–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-05-01

Other Number(s):: mp-772886

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; BaLa2Cl8; Ba-Cl-La

OSTI Identifier:: 1301527

DOI:: 10.17188/1301527

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on BaLa2Cl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301527.

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                    Persson, Kristin, & Project, Materials. Materials Data on BaLa2Cl8 by Materials Project.  United States.  doi:10.17188/1301527.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on BaLa2Cl8 by Materials Project".  United States.  doi:10.17188/1301527.  https://www.osti.gov/servlets/purl/1301527. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1301527,

  title        = {Materials Data on BaLa2Cl8 by Materials Project},

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

  abstractNote = {BaLa2Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.25 Å. La3+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–Cl bond distances ranging from 2.71–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.},

  doi          = {10.17188/1301527},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)