Materials Data on BaAg2GeS4 by Materials Project

doi:10.17188/1287918

Title: Materials Data on BaAg2GeS4 by Materials Project

Abstract

BaAg2GeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.28 Å) and four longer (3.40 Å) Ba–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent GeS4 tetrahedra and corners with four equivalent AgS4 trigonal pyramids. All Ag–S bond lengths are 2.62 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent AgS4 trigonal pyramids. All Ge–S bond lengths are 2.24 Å. S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ag1+, and one Ge4+ atom.

Publication Date:: 2020-07-16

Other Number(s):: mp-7394

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; BaAg2GeS4; Ag-Ba-Ge-S

OSTI Identifier:: 1287918

DOI:: 10.17188/1287918

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                    The Materials Project. Materials Data on BaAg2GeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287918.

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                    The Materials Project. Materials Data on BaAg2GeS4 by Materials Project.  United States.  doi:10.17188/1287918.

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                    The Materials Project. 2020.  
"Materials Data on BaAg2GeS4 by Materials Project".  United States.  doi:10.17188/1287918.  https://www.osti.gov/servlets/purl/1287918. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1287918,

  title        = {Materials Data on BaAg2GeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaAg2GeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.28 Å) and four longer (3.40 Å) Ba–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent GeS4 tetrahedra and corners with four equivalent AgS4 trigonal pyramids. All Ag–S bond lengths are 2.62 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent AgS4 trigonal pyramids. All Ge–S bond lengths are 2.24 Å. S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ag1+, and one Ge4+ atom.},

  doi          = {10.17188/1287918},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)