Materials Data on Ba4Br6O by Materials Project

doi:10.17188/1306429

Title: Materials Data on Ba4Br6O by Materials Project

Abstract

Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Ba–O bond length is 2.37 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.30–3.60 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Br bond distances ranging from 3.18–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.29–3.58 Å. O2- is bonded in a trigonal planar geometry to three Ba2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1-more »« less

Publication Date:: 2020-05-29

Other Number(s):: mp-779551

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; Ba4Br6O; Ba-Br-O

OSTI Identifier:: 1306429

DOI:: 10.17188/1306429

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                    The Materials Project. Materials Data on Ba4Br6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306429.

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                    The Materials Project. Materials Data on Ba4Br6O by Materials Project.  United States.  doi:10.17188/1306429.

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                    The Materials Project. 2020.  
"Materials Data on Ba4Br6O by Materials Project".  United States.  doi:10.17188/1306429.  https://www.osti.gov/servlets/purl/1306429. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1306429,

  title        = {Materials Data on Ba4Br6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Ba–O bond length is 2.37 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.30–3.60 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Br bond distances ranging from 3.18–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.29–3.58 Å. O2- is bonded in a trigonal planar geometry to three Ba2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 trigonal pyramids.},

  doi          = {10.17188/1306429},

  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)