Materials Data on CuAg3S2 by Materials Project

doi:10.17188/1276406

Title: Materials Data on CuAg3S2 by Materials Project

Abstract

Ag3CuS2 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.58 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six equivalent S2- atoms. There are two shorter (2.53 Å) and four longer (3.13 Å) Ag–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.18 Å. S2- is bonded in a 4-coordinate geometry to seven Ag1+ and one Cu1+ atom.

Publication Date:: 2020-07-23

Other Number(s):: mp-5725

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; CuAg3S2; Ag-Cu-S

OSTI Identifier:: 1276406

DOI:: 10.17188/1276406

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                    The Materials Project. Materials Data on CuAg3S2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276406.

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                    The Materials Project. Materials Data on CuAg3S2 by Materials Project.  United States.  doi:10.17188/1276406.

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                    The Materials Project. 2020.  
"Materials Data on CuAg3S2 by Materials Project".  United States.  doi:10.17188/1276406.  https://www.osti.gov/servlets/purl/1276406. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1276406,

  title        = {Materials Data on CuAg3S2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag3CuS2 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.58 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six equivalent S2- atoms. There are two shorter (2.53 Å) and four longer (3.13 Å) Ag–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.18 Å. S2- is bonded in a 4-coordinate geometry to seven Ag1+ and one Cu1+ atom.},

  doi          = {10.17188/1276406},

  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)