Materials Data on Ag2SnHgSe4 by Materials Project

doi:10.17188/1187484

Title: Materials Data on Ag2SnHgSe4 by Materials Project

Abstract

Ag2HgSnSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent HgSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.70 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.76 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag1+,more »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-10963

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; Ag2SnHgSe4; Ag-Hg-Se-Sn

OSTI Identifier:: 1187484

DOI:: 10.17188/1187484

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                    The Materials Project. Materials Data on Ag2SnHgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187484.

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                    The Materials Project. Materials Data on Ag2SnHgSe4 by Materials Project.  United States.  doi:10.17188/1187484.

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                    The Materials Project. 2020.  
"Materials Data on Ag2SnHgSe4 by Materials Project".  United States.  doi:10.17188/1187484.  https://www.osti.gov/servlets/purl/1187484. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1187484,

  title        = {Materials Data on Ag2SnHgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag2HgSnSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent HgSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.70 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.76 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra.},

  doi          = {10.17188/1187484},

  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)