Materials Data on Ba3Sr(HgO2)4 by Materials Project

doi:10.17188/1686626

Title: Materials Data on Ba3Sr(HgO2)4 by Materials Project

Abstract

Ba3Sr(HgO2)4 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.70 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1228453

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; Ba3Sr(HgO2)4; Ba-Hg-O-Sr

OSTI Identifier:: 1686626

DOI:: https://doi.org/10.17188/1686626

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                    The Materials Project. Materials Data on Ba3Sr(HgO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686626.

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                    The Materials Project. Materials Data on Ba3Sr(HgO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686626

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                    The Materials Project. 2020.  
"Materials Data on Ba3Sr(HgO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686626.  https://www.osti.gov/servlets/purl/1686626. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1686626,

  title        = {Materials Data on Ba3Sr(HgO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Sr(HgO2)4 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.70 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom.},

  doi          = {10.17188/1686626},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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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