Materials Data on Ag7AsSe6 by Materials Project

doi:10.17188/1727058

Title: Materials Data on Ag7AsSe6 by Materials Project

Abstract

Ag7AsSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with two equivalent AsSe4 tetrahedra and corners with six equivalent AgSe4 trigonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.65–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Ag–Se bond lengths. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent AgSe4 trigonal pyramids. There are three shorter (2.38 Å) and one longer (2.39 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing SeAg3As trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ag1+ and one As5+ atom tomore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1200563

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; Ag7AsSe6; Ag-As-Se

OSTI Identifier:: 1727058

DOI:: https://doi.org/10.17188/1727058

Citation Formats


                    The Materials Project. Materials Data on Ag7AsSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727058.

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                    The Materials Project. Materials Data on Ag7AsSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727058

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                    The Materials Project. 2020.  
"Materials Data on Ag7AsSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727058.  https://www.osti.gov/servlets/purl/1727058. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1727058,

  title        = {Materials Data on Ag7AsSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag7AsSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with two equivalent AsSe4 tetrahedra and corners with six equivalent AgSe4 trigonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.65–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Ag–Se bond lengths. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent AgSe4 trigonal pyramids. There are three shorter (2.38 Å) and one longer (2.39 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing SeAg3As trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing SeAg3As trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.},

  doi          = {10.17188/1727058},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)