Materials Data on Ba5Re3ClO15 by Materials Project

doi:10.17188/1269462

Title: Materials Data on Ba5Re3ClO15 by Materials Project

Abstract

Ba5(ReO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.53 Å. Cl1- is bonded in a 6-coordinate geometry to sixmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-556647

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; Ba5Re3ClO15; Ba-Cl-O-Re

OSTI Identifier:: 1269462

DOI:: https://doi.org/10.17188/1269462

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                    The Materials Project. Materials Data on Ba5Re3ClO15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269462.

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                    The Materials Project. Materials Data on Ba5Re3ClO15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269462

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                    The Materials Project. 2020.  
"Materials Data on Ba5Re3ClO15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269462.  https://www.osti.gov/servlets/purl/1269462. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269462,

  title        = {Materials Data on Ba5Re3ClO15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5(ReO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.53 Å. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.},

  doi          = {10.17188/1269462},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)